FMO DATABASE

FMODB ID: LGZZ9

Calculation Name: 3CX5-B-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | (2r,5s,11r,14r)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate | stigmatellin a | (2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate | (5s,11r)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate | undecyl-maltoside | (1r)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate | (1r)-2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate | (1r)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate | n-trimethyllysine | beta-d-fructofuranose | alpha-d-glucopyranose | fe2/s2 (inorganic) cluster

Ligand 3-letter code: HEM | CN3 | SMA | 8PE | CN5 | UMQ | 6PH | 9PE | 7PH | M3L | FRU | GLC | FES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CX5

Chain ID: B

ChEMBL ID:

UniProt ID: P07143

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5337901.919662
FMO2-HF: Nuclear repulsion	5205082.619853
FMO2-HF: Total energy	-132819.299809
FMO2-MP2: Total energy	-133217.376795

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:17:LEU)

Summations of interaction energy for fragment #1(A:17:LEU)

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.
-155.401	-144.077	17.8	-10.997	-18.127	-0.094

Interaction energy analysis for fragmet #1(A:17:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.914

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	19	VAL	0	0.024	0.009	2.507	2.048	4.495	0.462	-0.959	-1.950	-0.001
4	A	20	SER	0	-0.027	-0.012	5.257	1.568	1.614	-0.001	-0.004	-0.041	0.000
166	A	182	LYS	1	0.887	0.943	2.191	39.125	40.690	1.765	-0.822	-2.508	0.004
167	A	183	GLU	-1	-0.923	-0.959	1.971	-139.491	-136.671	11.527	-7.016	-7.333	-0.083
168	A	184	ASN	0	-0.066	-0.043	3.577	5.919	5.974	0.002	0.009	-0.065	0.000
169	A	185	LEU	0	-0.034	-0.007	2.266	7.418	6.803	2.759	-0.393	-1.750	-0.002
170	A	186	GLU	-1	-0.804	-0.870	3.074	-51.143	-49.749	0.113	-0.718	-0.789	-0.006
171	A	187	VAL	0	-0.022	-0.012	2.920	4.386	4.950	0.161	-0.117	-0.608	0.000
185	A	201	VAL	0	-0.043	-0.022	2.555	-1.108	-0.411	0.720	-0.257	-1.160	-0.002
186	A	202	ASP	-1	-0.908	-0.957	3.833	-40.442	-39.990	0.007	-0.134	-0.325	-0.001
187	A	203	GLU	-1	-0.943	-0.972	5.187	-18.336	-18.320	-0.001	0.000	-0.015	0.000
190	A	206	LEU	0	-0.002	0.000	2.937	-1.440	-0.719	0.124	-0.131	-0.714	0.000
191	A	207	SER	0	-0.012	-0.007	2.963	-6.563	-5.453	0.161	-0.477	-0.794	-0.003
192	A	208	THR	0	-0.039	-0.019	3.971	0.259	0.311	0.001	0.022	-0.075	0.000
5	A	21	ALA	0	-0.021	-0.022	9.094	0.149	0.149	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.826	0.909	12.222	16.184	16.184	0.000	0.000	0.000	0.000
7	A	23	ASP	-1	-0.803	-0.897	16.024	-14.838	-14.838	0.000	0.000	0.000	0.000
8	A	24	ALA	0	0.034	0.017	18.326	0.537	0.537	0.000	0.000	0.000	0.000
9	A	25	PRO	0	-0.030	0.002	21.832	-0.167	-0.167	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.027	-0.029	22.012	0.485	0.485	0.000	0.000	0.000	0.000
11	A	27	LYS	1	0.985	0.976	23.199	10.107	10.107	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.009	0.014	20.849	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	29	SER	0	0.024	0.004	16.382	0.177	0.177	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.101	-0.064	15.578	0.250	0.250	0.000	0.000	0.000	0.000
15	A	31	LEU	0	0.031	0.026	8.239	-0.638	-0.638	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.011	-0.016	10.487	1.276	1.276	0.000	0.000	0.000	0.000
17	A	33	VAL	0	0.022	0.018	5.657	-2.144	-2.144	0.000	0.000	0.000	0.000
18	A	34	LYS	1	0.887	0.955	7.412	24.157	24.157	0.000	0.000	0.000	0.000
19	A	35	VAL	0	0.031	0.012	7.403	-4.332	-4.332	0.000	0.000	0.000	0.000
20	A	36	HIS	1	0.785	0.852	7.787	33.864	33.864	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.065	0.014	10.950	-0.274	-0.274	0.000	0.000	0.000	0.000
22	A	38	GLY	0	-0.015	0.007	13.824	1.103	1.103	0.000	0.000	0.000	0.000
23	A	39	SER	0	0.006	-0.004	16.912	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.790	0.877	16.282	18.394	18.394	0.000	0.000	0.000	0.000
25	A	41	TYR	0	-0.077	-0.071	13.525	0.081	0.081	0.000	0.000	0.000	0.000
26	A	42	ALA	0	-0.031	-0.004	17.664	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	43	THR	0	-0.019	-0.018	19.846	0.046	0.046	0.000	0.000	0.000	0.000
28	A	44	LYS	1	0.823	0.926	21.730	12.007	12.007	0.000	0.000	0.000	0.000
29	A	45	ASP	-1	-0.830	-0.925	23.940	-12.057	-12.057	0.000	0.000	0.000	0.000
30	A	46	GLY	0	0.021	0.003	24.589	0.211	0.211	0.000	0.000	0.000	0.000
31	A	47	VAL	0	-0.033	-0.020	19.977	-0.195	-0.195	0.000	0.000	0.000	0.000
32	A	48	ALA	0	0.026	0.014	18.410	-0.272	-0.272	0.000	0.000	0.000	0.000
33	A	49	HIS	0	-0.050	-0.012	18.835	-0.387	-0.387	0.000	0.000	0.000	0.000
34	A	50	LEU	0	0.007	-0.013	21.179	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	51	LEU	0	0.005	0.012	14.235	0.235	0.235	0.000	0.000	0.000	0.000
36	A	52	ASN	0	0.006	0.013	16.885	-0.903	-0.903	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.798	0.890	17.894	12.238	12.238	0.000	0.000	0.000	0.000
38	A	54	PHE	0	0.029	0.009	18.655	0.582	0.582	0.000	0.000	0.000	0.000
39	A	55	ASN	0	0.004	0.006	13.972	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	56	PHE	0	-0.032	-0.027	13.905	0.497	0.497	0.000	0.000	0.000	0.000
41	A	57	GLN	0	-0.045	-0.008	18.235	0.866	0.866	0.000	0.000	0.000	0.000
42	A	58	ASN	0	-0.022	-0.004	19.700	-0.276	-0.276	0.000	0.000	0.000	0.000
43	A	59	THR	0	0.012	0.004	16.038	-0.488	-0.488	0.000	0.000	0.000	0.000
44	A	60	ASN	0	-0.041	-0.038	18.196	1.122	1.122	0.000	0.000	0.000	0.000
45	A	61	THR	0	0.023	0.021	18.042	0.099	0.099	0.000	0.000	0.000	0.000
46	A	62	ARG	1	0.841	0.934	16.069	15.085	15.085	0.000	0.000	0.000	0.000
47	A	63	SER	0	0.035	0.031	20.515	-0.464	-0.464	0.000	0.000	0.000	0.000
48	A	64	ALA	0	0.091	0.040	21.649	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.002	0.000	22.677	0.029	0.029	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.920	0.966	23.319	11.379	11.379	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.021	0.011	17.075	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	68	VAL	0	-0.001	0.022	21.208	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.961	0.985	23.494	9.553	9.553	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.837	-0.907	20.710	-12.364	-12.364	0.000	0.000	0.000	0.000
55	A	71	SER	0	-0.013	-0.020	19.790	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.898	-0.966	21.781	-10.077	-10.077	0.000	0.000	0.000	0.000
57	A	73	LEU	0	-0.070	-0.043	25.339	0.228	0.228	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.037	0.001	20.120	0.116	0.116	0.000	0.000	0.000	0.000
59	A	75	GLY	0	-0.005	0.016	23.319	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	76	GLY	0	-0.031	-0.027	20.159	-0.284	-0.284	0.000	0.000	0.000	0.000
61	A	77	THR	0	-0.057	-0.022	19.711	0.268	0.268	0.000	0.000	0.000	0.000
62	A	78	PHE	0	0.039	0.002	14.287	-0.739	-0.739	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.845	0.912	16.738	14.851	14.851	0.000	0.000	0.000	0.000
64	A	80	SER	0	0.052	0.031	15.985	-1.360	-1.360	0.000	0.000	0.000	0.000
65	A	81	THR	0	-0.059	-0.032	16.127	1.468	1.468	0.000	0.000	0.000	0.000
66	A	82	LEU	0	0.024	0.042	16.250	-1.123	-1.123	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.814	-0.900	16.762	-17.400	-17.400	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.907	0.927	19.091	12.477	12.477	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.869	-0.875	13.406	-23.453	-23.453	0.000	0.000	0.000	0.000
70	A	86	TYR	0	-0.006	-0.044	9.744	-0.205	-0.205	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.024	-0.002	12.858	1.860	1.860	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.009	-0.008	11.691	-2.068	-2.068	0.000	0.000	0.000	0.000
73	A	89	LEU	0	-0.002	0.010	10.349	1.835	1.835	0.000	0.000	0.000	0.000
74	A	90	LYS	1	0.937	0.970	11.405	14.337	14.337	0.000	0.000	0.000	0.000
75	A	91	ALA	0	0.038	0.020	13.615	0.815	0.815	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.017	-0.013	15.099	-0.560	-0.560	0.000	0.000	0.000	0.000
77	A	93	PHE	0	0.010	0.009	13.815	0.313	0.313	0.000	0.000	0.000	0.000
78	A	94	LEU	0	0.059	0.033	19.312	0.011	0.011	0.000	0.000	0.000	0.000
79	A	95	LYS	1	0.803	0.887	18.533	13.690	13.690	0.000	0.000	0.000	0.000
80	A	96	ASP	-1	-0.906	-0.955	17.952	-13.008	-13.008	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.878	-0.944	18.499	-12.994	-12.994	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.025	-0.008	11.646	-0.624	-0.624	0.000	0.000	0.000	0.000
83	A	99	PRO	0	0.021	0.004	12.633	-1.050	-1.050	0.000	0.000	0.000	0.000
84	A	100	TYR	0	-0.055	-0.047	13.209	-0.730	-0.730	0.000	0.000	0.000	0.000
85	A	101	TYR	0	0.021	-0.002	13.565	-0.436	-0.436	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.017	0.003	7.418	-0.837	-0.837	0.000	0.000	0.000	0.000
87	A	103	ASN	0	-0.006	-0.017	9.204	-1.866	-1.866	0.000	0.000	0.000	0.000
88	A	104	ALA	0	-0.030	0.004	11.275	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.018	-0.019	9.089	0.195	0.195	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.002	0.007	7.735	-0.947	-0.947	0.000	0.000	0.000	0.000
91	A	107	ASP	-1	-0.844	-0.936	8.781	-17.479	-17.479	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.077	-0.035	12.202	0.752	0.752	0.000	0.000	0.000	0.000
93	A	109	LEU	0	-0.002	-0.004	6.834	0.124	0.124	0.000	0.000	0.000	0.000
94	A	110	TYR	0	-0.007	-0.003	9.026	0.610	0.610	0.000	0.000	0.000	0.000
95	A	111	LYS	1	0.821	0.919	11.236	17.986	17.986	0.000	0.000	0.000	0.000
96	A	112	THR	0	0.058	0.024	14.979	0.755	0.755	0.000	0.000	0.000	0.000
97	A	113	ALA	0	-0.066	-0.031	16.957	0.186	0.186	0.000	0.000	0.000	0.000
98	A	114	PHE	0	-0.030	-0.012	16.304	0.454	0.454	0.000	0.000	0.000	0.000
99	A	115	LYS	1	0.960	0.986	21.678	12.348	12.348	0.000	0.000	0.000	0.000
100	A	116	PRO	0	0.017	-0.024	25.396	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	117	HIS	0	-0.032	-0.021	28.132	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.738	-0.870	23.565	-12.231	-12.231	0.000	0.000	0.000	0.000
103	A	119	LEU	0	0.024	0.009	24.784	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	120	THR	0	-0.005	-0.015	26.797	0.069	0.069	0.000	0.000	0.000	0.000
105	A	121	GLU	-1	-0.872	-0.924	29.801	-9.191	-9.191	0.000	0.000	0.000	0.000
106	A	122	SER	0	-0.053	-0.025	26.470	0.068	0.068	0.000	0.000	0.000	0.000
107	A	123	VAL	0	-0.014	0.004	23.146	0.041	0.041	0.000	0.000	0.000	0.000
108	A	124	LEU	0	0.017	-0.001	25.679	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	125	PRO	0	-0.013	-0.004	28.571	0.108	0.108	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.020	0.013	26.197	0.129	0.129	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.005	-0.008	25.914	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.974	0.977	27.400	9.532	9.532	0.000	0.000	0.000	0.000
113	A	129	TYR	0	-0.024	0.005	28.775	0.125	0.125	0.000	0.000	0.000	0.000
114	A	130	ASP	-1	-0.791	-0.880	25.230	-11.716	-11.716	0.000	0.000	0.000	0.000
115	A	131	TYR	0	-0.068	-0.045	28.591	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	132	ALA	0	0.046	0.021	30.560	0.140	0.140	0.000	0.000	0.000	0.000
117	A	133	VAL	0	-0.051	-0.025	31.021	0.218	0.218	0.000	0.000	0.000	0.000
118	A	134	ALA	0	-0.066	-0.038	29.711	0.047	0.047	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.859	-0.906	31.860	-8.449	-8.449	0.000	0.000	0.000	0.000
120	A	136	GLN	0	-0.009	-0.009	34.966	0.193	0.193	0.000	0.000	0.000	0.000
121	A	137	CYS	0	-0.056	-0.021	33.049	0.158	0.158	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.072	0.037	34.716	-0.292	-0.292	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.024	0.004	33.360	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.963	0.981	27.874	10.516	10.516	0.000	0.000	0.000	0.000
125	A	141	SER	0	0.011	0.022	31.395	-0.267	-0.267	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.026	0.005	33.601	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.853	-0.929	27.024	-11.568	-11.568	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.753	-0.872	27.393	-11.862	-11.862	0.000	0.000	0.000	0.000
129	A	145	GLN	0	-0.004	0.015	29.856	0.041	0.041	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.031	-0.007	31.289	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	147	TYR	0	-0.018	-0.059	23.564	-0.319	-0.319	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.016	0.008	28.126	-0.212	-0.212	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.042	-0.020	29.848	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	150	THR	0	0.014	0.004	27.784	0.092	0.092	0.000	0.000	0.000	0.000
135	A	151	PHE	0	-0.020	-0.017	25.287	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.894	0.965	27.106	9.526	9.526	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.921	0.960	24.985	11.638	11.638	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.029	0.036	21.931	-0.441	-0.441	0.000	0.000	0.000	0.000
139	A	155	LEU	0	0.006	-0.033	20.662	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.004	0.013	22.538	0.060	0.060	0.000	0.000	0.000	0.000
141	A	157	ASN	0	-0.059	-0.014	22.051	1.002	1.002	0.000	0.000	0.000	0.000
142	A	158	PRO	0	0.042	0.019	24.888	-0.308	-0.308	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.069	-0.038	22.116	-0.538	-0.538	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.048	-0.044	23.808	-0.476	-0.476	0.000	0.000	0.000	0.000
145	A	161	TYR	0	-0.033	-0.029	25.906	0.247	0.247	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.792	-0.889	27.584	-9.926	-9.926	0.000	0.000	0.000	0.000
147	A	163	GLY	0	-0.099	-0.048	30.643	0.321	0.321	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.027	-0.010	31.942	0.252	0.252	0.000	0.000	0.000	0.000
149	A	165	GLU	-1	-0.838	-0.914	28.267	-11.244	-11.244	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.936	0.959	30.091	9.003	9.003	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.010	0.012	24.484	-0.210	-0.210	0.000	0.000	0.000	0.000
152	A	168	SER	0	-0.083	-0.060	26.554	0.249	0.249	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.031	-0.008	23.043	-0.365	-0.365	0.000	0.000	0.000	0.000
154	A	170	GLN	0	-0.057	-0.036	22.068	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	171	ASP	-1	-0.723	-0.835	21.961	-12.469	-12.469	0.000	0.000	0.000	0.000
156	A	172	ILE	0	-0.018	-0.013	19.393	-0.669	-0.669	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.884	0.962	18.017	12.394	12.394	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.791	-0.882	17.217	-14.962	-14.962	0.000	0.000	0.000	0.000
159	A	175	PHE	0	-0.068	-0.038	16.625	-0.917	-0.917	0.000	0.000	0.000	0.000
160	A	176	ALA	0	0.026	0.009	14.049	-1.150	-1.150	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.903	-0.948	12.705	-20.527	-20.527	0.000	0.000	0.000	0.000
162	A	178	LYS	1	0.752	0.886	13.024	16.434	16.434	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.014	-0.002	11.247	-1.653	-1.653	0.000	0.000	0.000	0.000
164	A	180	TYR	0	0.002	-0.017	8.536	-3.397	-3.397	0.000	0.000	0.000	0.000
165	A	181	THR	0	0.008	0.003	7.411	-1.881	-1.881	0.000	0.000	0.000	0.000
172	A	188	SER	0	0.018	0.010	5.572	-0.181	-0.181	0.000	0.000	0.000	0.000
173	A	189	GLY	0	0.006	-0.004	9.202	0.985	0.985	0.000	0.000	0.000	0.000
174	A	190	GLU	-1	-0.797	-0.878	11.763	-16.716	-16.716	0.000	0.000	0.000	0.000
175	A	191	ASN	0	-0.017	-0.012	15.569	0.543	0.543	0.000	0.000	0.000	0.000
176	A	192	VAL	0	-0.017	0.005	11.915	0.267	0.267	0.000	0.000	0.000	0.000
177	A	193	VAL	0	0.054	0.033	14.803	-0.555	-0.555	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.808	-0.896	10.063	-26.072	-26.072	0.000	0.000	0.000	0.000
179	A	195	ALA	0	0.002	-0.007	10.336	-1.695	-1.695	0.000	0.000	0.000	0.000
180	A	196	ASP	-1	-0.809	-0.891	11.310	-17.800	-17.800	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.011	0.000	7.580	-0.438	-0.438	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.848	0.912	6.271	28.067	28.067	0.000	0.000	0.000	0.000
183	A	199	ARG	1	0.875	0.947	6.294	16.833	16.833	0.000	0.000	0.000	0.000
184	A	200	PHE	0	0.053	0.007	8.150	0.096	0.096	0.000	0.000	0.000	0.000
188	A	204	SER	0	-0.040	-0.004	5.898	1.281	1.281	0.000	0.000	0.000	0.000
189	A	205	LEU	0	0.006	-0.020	6.826	-1.439	-1.439	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.001	0.015	4.908	1.799	1.799	0.000	0.000	0.000	0.000
194	A	210	PRO	0	0.038	0.022	6.433	-2.543	-2.543	0.000	0.000	0.000	0.000
195	A	211	ALA	0	0.016	-0.005	5.953	-4.230	-4.230	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.002	0.003	6.968	3.660	3.660	0.000	0.000	0.000	0.000
197	A	213	LYS	1	0.923	0.943	7.516	22.112	22.112	0.000	0.000	0.000	0.000
198	A	214	SER	0	0.038	0.026	6.702	1.735	1.735	0.000	0.000	0.000	0.000
199	A	215	LEU	0	-0.018	-0.010	8.181	3.036	3.036	0.000	0.000	0.000	0.000
200	A	216	VAL	0	-0.044	-0.004	9.716	2.137	2.137	0.000	0.000	0.000	0.000
201	A	217	SER	0	-0.028	-0.006	11.909	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.956	0.963	11.613	23.348	23.348	0.000	0.000	0.000	0.000
203	A	219	SER	0	-0.019	-0.003	15.490	0.498	0.498	0.000	0.000	0.000	0.000
204	A	220	GLU	-1	-0.843	-0.924	19.099	-13.580	-13.580	0.000	0.000	0.000	0.000
205	A	221	PRO	0	-0.030	-0.008	20.606	0.289	0.289	0.000	0.000	0.000	0.000
206	A	222	LYS	1	0.941	0.976	22.742	11.776	11.776	0.000	0.000	0.000	0.000
207	A	223	PHE	0	-0.008	-0.006	26.113	-0.134	-0.134	0.000	0.000	0.000	0.000
208	A	224	PHE	0	-0.044	-0.015	28.425	0.265	0.265	0.000	0.000	0.000	0.000
209	A	225	LEU	0	-0.004	-0.012	32.124	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	226	GLY	0	-0.040	-0.010	34.928	0.162	0.162	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.867	-0.922	34.667	-8.572	-8.572	0.000	0.000	0.000	0.000
212	A	228	GLU	-1	-0.806	-0.922	37.578	-7.503	-7.503	0.000	0.000	0.000	0.000
213	A	229	ASN	0	-0.052	-0.030	37.008	0.159	0.159	0.000	0.000	0.000	0.000
214	A	230	ARG	1	0.779	0.865	38.948	7.125	7.125	0.000	0.000	0.000	0.000
215	A	231	VAL	0	-0.002	0.001	37.654	0.041	0.041	0.000	0.000	0.000	0.000
216	A	232	ARG	1	0.951	0.972	41.059	6.672	6.672	0.000	0.000	0.000	0.000
217	A	233	PHE	0	0.000	0.002	39.543	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	234	ILE	0	-0.003	0.001	43.073	0.171	0.171	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.015	-0.001	43.313	-0.115	-0.115	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.831	-0.886	41.727	-7.334	-7.334	0.000	0.000	0.000	0.000
221	A	237	SER	0	0.010	0.006	42.485	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	238	VAL	0	-0.037	-0.034	37.776	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	239	ALA	0	0.035	0.035	40.712	0.023	0.023	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.020	-0.015	35.584	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	241	ILE	0	0.014	0.013	36.134	0.056	0.056	0.000	0.000	0.000	0.000
226	A	242	GLY	0	0.022	0.004	32.300	-0.230	-0.230	0.000	0.000	0.000	0.000
227	A	243	ILE	0	-0.033	-0.022	31.227	0.225	0.225	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.018	0.011	27.502	-0.339	-0.339	0.000	0.000	0.000	0.000
229	A	245	VAL	0	-0.055	-0.014	25.527	0.321	0.321	0.000	0.000	0.000	0.000
230	A	246	ASN	0	0.043	0.021	24.974	-0.592	-0.592	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.947	0.961	17.542	16.954	16.954	0.000	0.000	0.000	0.000
232	A	248	ALA	0	-0.015	0.003	23.003	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	249	SER	0	0.012	0.006	25.884	0.232	0.232	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.001	0.006	21.300	0.324	0.324	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.065	0.025	25.687	0.166	0.166	0.000	0.000	0.000	0.000
236	A	252	GLN	0	0.005	-0.013	27.587	0.157	0.157	0.000	0.000	0.000	0.000
237	A	253	TYR	0	0.033	0.006	28.566	0.292	0.292	0.000	0.000	0.000	0.000
238	A	254	GLU	-1	-0.775	-0.866	26.105	-11.859	-11.859	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.014	-0.001	29.175	0.238	0.238	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.023	0.010	32.580	0.301	0.301	0.000	0.000	0.000	0.000
241	A	257	ALA	0	0.012	0.012	30.751	0.255	0.255	0.000	0.000	0.000	0.000
242	A	258	ASN	0	-0.015	-0.026	29.711	0.279	0.279	0.000	0.000	0.000	0.000
243	A	259	TYR	0	0.006	0.000	33.774	0.239	0.239	0.000	0.000	0.000	0.000
244	A	260	LEU	0	-0.016	-0.003	36.368	0.239	0.239	0.000	0.000	0.000	0.000
245	A	261	THR	0	0.030	0.004	34.789	0.233	0.233	0.000	0.000	0.000	0.000
246	A	262	SER	0	-0.058	-0.028	37.400	0.135	0.135	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.028	-0.005	38.982	0.120	0.120	0.000	0.000	0.000	0.000
248	A	264	LEU	0	-0.026	-0.007	38.967	0.156	0.156	0.000	0.000	0.000	0.000
249	A	265	SER	0	-0.027	0.001	41.014	0.169	0.169	0.000	0.000	0.000	0.000
250	A	266	GLU	-1	-0.922	-0.961	42.981	-6.579	-6.579	0.000	0.000	0.000	0.000
251	A	267	LEU	0	-0.051	-0.023	40.972	0.103	0.103	0.000	0.000	0.000	0.000
252	A	268	SER	0	0.008	0.003	40.943	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	269	GLY	0	-0.023	-0.013	41.641	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	270	LEU	0	-0.048	-0.022	43.756	0.131	0.131	0.000	0.000	0.000	0.000
255	A	271	ILE	0	-0.037	-0.016	37.456	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	272	SER	0	0.026	0.012	38.062	0.032	0.032	0.000	0.000	0.000	0.000
257	A	273	SER	0	-0.036	-0.026	32.285	-0.209	-0.209	0.000	0.000	0.000	0.000
258	A	274	ALA	0	0.022	0.015	33.476	0.141	0.141	0.000	0.000	0.000	0.000
259	A	275	LYS	1	0.804	0.899	26.566	11.477	11.477	0.000	0.000	0.000	0.000
260	A	276	LEU	0	-0.004	0.008	25.040	0.114	0.114	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.805	-0.849	23.095	-12.750	-12.750	0.000	0.000	0.000	0.000
262	A	278	LYS	1	0.769	0.861	20.484	13.207	13.207	0.000	0.000	0.000	0.000
263	A	279	PHE	0	0.027	0.010	17.325	-0.757	-0.757	0.000	0.000	0.000	0.000
264	A	280	THR	0	0.037	0.010	12.342	0.362	0.362	0.000	0.000	0.000	0.000
265	A	281	ASP	-1	-0.839	-0.901	15.745	-16.923	-16.923	0.000	0.000	0.000	0.000
266	A	282	GLY	0	0.064	0.014	18.215	0.817	0.817	0.000	0.000	0.000	0.000
267	A	283	GLY	0	0.012	0.003	20.976	-0.561	-0.561	0.000	0.000	0.000	0.000
268	A	284	LEU	0	-0.022	0.003	23.386	0.356	0.356	0.000	0.000	0.000	0.000
269	A	285	PHE	0	0.015	0.008	26.415	-0.106	-0.106	0.000	0.000	0.000	0.000
270	A	286	THR	0	-0.025	-0.012	28.967	0.174	0.174	0.000	0.000	0.000	0.000
271	A	287	LEU	0	0.017	0.011	31.513	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	288	PHE	0	-0.015	-0.015	31.263	0.122	0.122	0.000	0.000	0.000	0.000
273	A	289	VAL	0	0.014	0.010	37.014	0.061	0.061	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.828	0.882	37.190	8.071	8.071	0.000	0.000	0.000	0.000
275	A	291	ASP	-1	-0.844	-0.915	41.363	-6.781	-6.781	0.000	0.000	0.000	0.000
276	A	292	GLN	0	0.009	-0.002	44.727	-0.091	-0.091	0.000	0.000	0.000	0.000
277	A	293	ASP	-1	-0.884	-0.939	46.987	-6.108	-6.108	0.000	0.000	0.000	0.000
278	A	294	SER	0	-0.018	-0.030	47.944	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	295	ALA	0	0.036	0.013	49.012	-0.056	-0.056	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.004	0.022	47.283	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	297	VAL	0	-0.030	-0.016	43.697	-0.086	-0.086	0.000	0.000	0.000	0.000
282	A	298	SER	0	0.013	-0.017	46.029	-0.132	-0.132	0.000	0.000	0.000	0.000
283	A	299	SER	0	-0.068	-0.040	48.339	0.035	0.035	0.000	0.000	0.000	0.000
284	A	300	ASN	0	-0.017	-0.011	45.047	0.115	0.115	0.000	0.000	0.000	0.000
285	A	301	ILE	0	-0.009	-0.002	40.312	-0.070	-0.070	0.000	0.000	0.000	0.000
286	A	302	LYS	1	0.907	0.953	44.214	6.322	6.322	0.000	0.000	0.000	0.000
287	A	303	LYS	1	0.956	0.994	46.811	6.530	6.530	0.000	0.000	0.000	0.000
288	A	304	ILE	0	-0.020	-0.011	40.350	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	305	VAL	0	0.022	0.009	41.178	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	306	ALA	0	0.018	0.018	43.209	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	307	ASP	-1	-0.905	-0.977	45.137	-6.781	-6.781	0.000	0.000	0.000	0.000
292	A	308	LEU	0	-0.051	-0.030	38.485	-0.093	-0.093	0.000	0.000	0.000	0.000
293	A	309	LYS	1	0.799	0.885	42.008	7.211	7.211	0.000	0.000	0.000	0.000
294	A	310	LYS	1	0.891	0.961	44.039	6.522	6.522	0.000	0.000	0.000	0.000
295	A	311	GLY	0	-0.003	0.021	42.541	0.073	0.073	0.000	0.000	0.000	0.000
296	A	312	LYS	1	0.901	0.938	41.079	7.450	7.450	0.000	0.000	0.000	0.000
297	A	313	ASP	-1	-0.742	-0.836	40.559	-7.921	-7.921	0.000	0.000	0.000	0.000
298	A	314	LEU	0	-0.006	-0.011	35.466	0.018	0.018	0.000	0.000	0.000	0.000
299	A	315	SER	0	-0.028	-0.043	37.618	-0.183	-0.183	0.000	0.000	0.000	0.000
300	A	316	PRO	0	-0.016	-0.012	38.662	-0.130	-0.130	0.000	0.000	0.000	0.000
301	A	317	ALA	0	0.026	0.021	36.117	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	318	ILE	0	-0.003	0.021	32.717	-0.326	-0.326	0.000	0.000	0.000	0.000
303	A	319	ASN	0	0.031	-0.003	33.377	-0.489	-0.489	0.000	0.000	0.000	0.000
304	A	320	TYR	0	0.026	0.015	33.896	-0.259	-0.259	0.000	0.000	0.000	0.000
305	A	321	THR	0	0.016	-0.012	29.839	-0.188	-0.188	0.000	0.000	0.000	0.000
306	A	322	LYS	1	0.837	0.913	29.357	9.549	9.549	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.006	0.011	28.885	-0.346	-0.346	0.000	0.000	0.000	0.000
308	A	324	LYS	1	0.936	0.955	29.144	9.465	9.465	0.000	0.000	0.000	0.000
309	A	325	ASN	0	-0.032	-0.023	23.857	-0.538	-0.538	0.000	0.000	0.000	0.000
310	A	326	ALA	0	0.010	0.001	24.621	-0.505	-0.505	0.000	0.000	0.000	0.000
311	A	327	VAL	0	-0.040	-0.019	24.701	-0.210	-0.210	0.000	0.000	0.000	0.000
312	A	328	GLN	0	-0.025	0.009	22.570	-0.400	-0.400	0.000	0.000	0.000	0.000
313	A	329	ASN	0	-0.066	-0.033	20.236	-0.981	-0.981	0.000	0.000	0.000	0.000
314	A	330	GLU	-1	-0.827	-0.916	18.302	-14.583	-14.583	0.000	0.000	0.000	0.000
315	A	331	SER	0	-0.042	-0.025	13.331	-0.675	-0.675	0.000	0.000	0.000	0.000
316	A	332	VAL	0	0.015	0.014	11.470	0.392	0.392	0.000	0.000	0.000	0.000
317	A	333	SER	0	-0.026	-0.022	11.365	-1.916	-1.916	0.000	0.000	0.000	0.000
318	A	334	SER	0	0.023	0.026	13.255	0.349	0.349	0.000	0.000	0.000	0.000
319	A	335	PRO	0	-0.032	-0.027	16.381	-0.407	-0.407	0.000	0.000	0.000	0.000
320	A	336	ILE	0	-0.023	-0.014	18.262	0.035	0.035	0.000	0.000	0.000	0.000
321	A	337	GLU	-1	-0.883	-0.928	20.470	-13.387	-13.387	0.000	0.000	0.000	0.000
322	A	338	LEU	0	-0.006	0.005	22.807	0.646	0.646	0.000	0.000	0.000	0.000
323	A	339	ASN	0	-0.037	-0.042	24.701	-0.272	-0.272	0.000	0.000	0.000	0.000
324	A	340	PHE	0	-0.006	-0.007	25.970	0.450	0.450	0.000	0.000	0.000	0.000
325	A	341	ASP	-1	-0.849	-0.914	29.585	-9.867	-9.867	0.000	0.000	0.000	0.000
326	A	342	ALA	0	0.010	0.019	31.188	0.297	0.297	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.063	-0.015	31.177	0.155	0.155	0.000	0.000	0.000	0.000
328	A	344	LYS	1	0.857	0.924	33.850	7.882	7.882	0.000	0.000	0.000	0.000
329	A	345	ASP	-1	-0.820	-0.912	37.590	-7.664	-7.664	0.000	0.000	0.000	0.000
330	A	346	PHE	0	-0.032	-0.019	34.841	-0.245	-0.245	0.000	0.000	0.000	0.000
331	A	347	LYS	1	0.890	0.934	38.199	8.407	8.407	0.000	0.000	0.000	0.000
332	A	348	LEU	0	-0.045	-0.010	37.436	-0.237	-0.237	0.000	0.000	0.000	0.000
333	A	349	GLY	0	0.026	0.019	38.203	0.218	0.218	0.000	0.000	0.000	0.000
334	A	350	LYS	1	0.947	0.963	36.998	8.228	8.228	0.000	0.000	0.000	0.000
335	A	351	PHE	0	-0.009	-0.007	35.170	-0.230	-0.230	0.000	0.000	0.000	0.000
336	A	352	ASN	0	-0.032	-0.021	32.558	0.301	0.301	0.000	0.000	0.000	0.000
337	A	353	TYR	0	-0.005	-0.027	35.789	-0.153	-0.153	0.000	0.000	0.000	0.000
338	A	354	VAL	0	0.008	0.002	35.199	-0.059	-0.059	0.000	0.000	0.000	0.000
339	A	355	ALA	0	0.019	0.027	38.302	0.075	0.075	0.000	0.000	0.000	0.000
340	A	356	VAL	0	0.014	-0.010	37.367	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	357	GLY	0	0.029	0.025	40.832	0.051	0.051	0.000	0.000	0.000	0.000
342	A	358	ASP	-1	-0.785	-0.883	43.717	-6.373	-6.373	0.000	0.000	0.000	0.000
343	A	359	VAL	0	-0.028	-0.034	43.778	0.073	0.073	0.000	0.000	0.000	0.000
344	A	360	SER	0	-0.060	-0.016	46.421	0.040	0.040	0.000	0.000	0.000	0.000
345	A	361	ASN	0	-0.071	-0.040	49.618	0.201	0.201	0.000	0.000	0.000	0.000
346	A	362	LEU	0	0.004	0.015	43.686	-0.030	-0.030	0.000	0.000	0.000	0.000
347	A	363	PRO	0	0.002	0.024	45.552	0.033	0.033	0.000	0.000	0.000	0.000
348	A	364	TYR	0	0.027	0.024	45.416	-0.214	-0.214	0.000	0.000	0.000	0.000
349	A	365	LEU	0	-0.019	-0.021	40.195	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	366	ASP	-1	-0.926	-0.955	44.040	-6.784	-6.784	0.000	0.000	0.000	0.000
351	A	367	GLU	-1	-0.913	-0.948	47.390	-6.370	-6.370	0.000	0.000	0.000	0.000
352	A	368	LEU	-1	-0.836	-0.894	42.593	-7.145	-7.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LEU)