FMO DATABASE

FMODB ID: 55JYZ

Calculation Name: 1X8Q-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe

Ligand 3-letter code: HEM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X8Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q94734

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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1980579.903809
FMO2-HF: Nuclear repulsion	1909396.490537
FMO2-HF: Total energy	-71183.413272
FMO2-MP2: Total energy	-71391.333348

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:1:ALA)

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

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.
-240.211	-242.212	37.698	-19.102	-16.594	-0.224

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.868

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	3	THR	0	-0.015	-0.019	3.594	5.427	6.797	0.007	-0.677	-0.700	0.001
32	A	32	GLU	-1	-0.793	-0.862	1.837	-137.338	-141.666	19.075	-8.918	-5.829	-0.104
35	A	35	ASP	0	-0.087	-0.071	3.388	5.726	5.914	-0.001	-0.070	-0.118	0.000
128	A	129	ASP	-1	-0.810	-0.890	1.950	-124.543	-125.347	14.199	-7.085	-6.310	-0.089
129	A	130	LEU	0	-0.037	-0.025	2.928	6.672	7.610	0.130	-0.335	-0.732	-0.002
130	A	131	GLY	0	0.079	0.048	2.404	-23.029	-22.602	4.284	-1.992	-2.718	-0.030
131	A	132	ASP	-1	-0.799	-0.877	3.625	-34.880	-34.672	0.004	-0.025	-0.187	0.000
4	A	4	LYS	1	0.842	0.915	6.157	36.835	36.835	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.017	0.006	9.623	-0.247	-0.247	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.025	0.019	12.078	1.424	1.424	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.020	0.014	14.569	0.484	0.484	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.044	0.020	18.199	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.027	-0.020	20.432	0.295	0.295	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.003	-0.012	23.758	0.336	0.336	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.006	0.000	26.670	0.242	0.242	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.016	0.006	24.054	0.213	0.213	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.010	0.000	26.857	0.166	0.166	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.913	0.927	26.694	10.349	10.349	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.814	-0.887	27.647	-10.211	-10.211	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.830	0.888	30.439	9.634	9.634	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.003	0.001	21.573	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.017	-0.021	21.625	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.034	0.017	27.383	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.011	-0.008	29.381	0.359	0.359	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.872	-0.938	29.835	-10.048	-10.048	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.022	-0.026	26.262	-0.438	-0.438	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.046	0.000	23.250	0.191	0.191	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.026	-0.039	23.373	-0.417	-0.417	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.000	0.000	17.657	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.016	0.000	20.837	0.255	0.255	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.847	-0.902	19.850	-13.871	-13.871	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.054	-0.050	13.434	0.315	0.315	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.005	0.006	12.255	0.575	0.575	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.813	-0.911	6.727	-42.903	-42.903	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.055	-0.035	7.257	2.410	2.410	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.016	-0.012	6.054	1.288	1.288	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.950	-0.967	8.804	-24.677	-24.677	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.036	-0.015	7.877	2.294	2.294	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.022	0.018	11.172	0.890	0.890	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.943	0.984	14.825	20.496	20.496	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.908	0.948	16.772	14.295	14.295	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.033	0.008	16.381	-0.538	-0.538	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.022	0.021	19.124	0.656	0.656	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.023	0.006	17.829	-0.464	-0.464	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.005	0.002	19.885	0.442	0.442	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.005	0.008	19.187	-0.496	-0.496	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.021	0.016	22.564	0.571	0.571	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.048	0.032	23.672	-0.455	-0.455	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.006	-0.006	25.285	0.473	0.473	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.004	0.017	27.539	-0.280	-0.280	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.007	0.008	29.532	0.392	0.392	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.009	-0.001	30.994	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.024	0.015	32.481	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.858	0.934	27.556	10.004	10.004	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.018	0.022	23.269	0.228	0.228	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.833	0.906	24.115	11.215	11.215	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.777	-0.887	19.089	-16.101	-16.101	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.035	-0.006	22.828	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.006	-0.001	16.793	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.016	-0.019	20.877	0.436	0.436	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.898	0.948	14.330	18.636	18.636	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.058	0.022	19.606	0.495	0.495	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.768	-0.859	18.770	-16.376	-16.376	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.039	-0.014	20.575	0.630	0.630	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.855	0.921	21.882	12.845	12.845	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.010	-0.030	19.783	0.570	0.570	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.017	0.003	22.713	0.569	0.569	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.892	-0.928	18.205	-16.300	-16.300	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.020	-0.027	21.021	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.159	-0.088	15.440	0.164	0.164	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.070	0.035	21.290	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.887	-0.949	17.954	-17.603	-17.603	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.031	-0.013	20.828	0.377	0.377	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.027	0.007	18.297	-0.415	-0.415	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.912	-0.961	20.976	-11.259	-11.259	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.074	-0.032	18.955	-0.644	-0.644	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.016	-0.009	19.783	0.995	0.995	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.018	-0.028	19.820	-0.646	-0.646	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.817	-0.859	16.355	-16.532	-16.532	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.049	-0.049	19.840	0.167	0.167	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.048	-0.008	22.016	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.020	0.005	21.801	-0.163	-0.163	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.822	0.897	14.360	19.034	19.034	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.046	0.020	17.084	0.944	0.944	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.003	-0.025	13.869	-2.056	-2.056	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.014	0.004	15.218	1.381	1.381	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.008	-0.002	15.444	-1.643	-1.643	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.028	0.002	12.636	0.920	0.920	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.853	0.912	18.094	12.109	12.109	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.947	0.997	17.819	16.896	16.896	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.016	-0.012	21.158	0.544	0.544	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.789	-0.892	24.551	-10.889	-10.889	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.907	0.934	27.318	9.784	9.784	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.009	-0.004	28.577	0.179	0.179	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.018	0.005	27.910	0.245	0.245	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.092	-0.046	28.636	0.065	0.065	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.004	-0.011	24.702	-0.415	-0.415	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.903	0.961	23.803	13.030	13.030	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.035	-0.022	18.944	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.036	0.016	21.955	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.038	0.020	19.529	-0.607	-0.607	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.001	-0.011	17.192	0.260	0.260	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.026	0.024	16.516	-0.742	-0.742	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.024	0.006	12.183	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.059	-0.027	11.684	-3.242	-3.242	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.012	-0.001	9.486	2.132	2.132	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.036	-0.035	10.832	-2.374	-2.374	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.019	0.022	10.432	1.487	1.487	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.029	0.010	12.430	-1.118	-1.118	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.014	0.011	14.253	1.086	1.086	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.003	0.011	16.561	-0.426	-0.426	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.015	0.007	16.515	0.064	0.064	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.078	-0.064	20.121	0.774	0.774	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.036	0.013	23.172	-0.414	-0.414	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.762	-0.821	25.875	-10.521	-10.521	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.820	-0.899	28.929	-9.806	-9.806	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.014	-0.010	30.275	0.163	0.163	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.064	-0.033	26.374	-0.262	-0.262	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.028	-0.003	22.792	0.209	0.209	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.030	0.001	17.535	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.028	-0.008	14.974	0.302	0.302	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.014	-0.018	9.032	1.894	1.894	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.076	-0.046	10.939	1.242	1.242	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.017	-0.011	7.579	3.477	3.477	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.021	0.013	6.532	-6.689	-6.689	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.980	0.969	8.284	25.698	25.698	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.007	0.002	10.573	-0.404	-0.404	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.028	-0.020	9.939	-1.465	-1.465	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.912	0.962	7.779	25.663	25.663	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.019	0.015	7.090	2.258	2.258	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.029	-0.007	9.747	1.434	1.434	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.019	-0.016	13.268	0.186	0.186	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.003	0.005	16.471	0.487	0.487	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.016	-0.005	19.130	0.029	0.029	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.041	0.002	22.296	0.751	0.751	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.903	0.961	26.041	11.049	11.049	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.015	-0.010	28.960	0.155	0.155	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.878	0.908	26.999	10.176	10.176	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.845	-0.892	27.198	-10.715	-10.715	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.067	-0.022	29.163	0.216	0.216	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.015	0.002	27.409	-0.444	-0.444	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.021	0.020	24.205	0.219	0.219	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.036	0.011	26.302	0.240	0.240	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.861	-0.944	27.506	-10.898	-10.898	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.836	0.921	28.237	10.092	10.092	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.034	0.020	22.682	-0.269	-0.269	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.925	0.969	23.337	11.143	11.143	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.006	-0.013	23.906	-0.317	-0.317	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.021	-0.004	22.733	-0.228	-0.228	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.031	-0.013	18.527	-0.653	-0.653	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.007	0.009	19.835	-0.460	-0.460	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.007	-0.005	21.718	-0.239	-0.239	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.054	-0.022	17.157	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.062	-0.028	17.089	-0.921	-0.921	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.035	-0.008	13.594	-1.198	-1.198	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.869	-0.938	17.337	-13.638	-13.638	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.048	-0.003	18.427	-0.486	-0.486	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.048	-0.028	20.517	-0.336	-0.336	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.919	0.958	15.746	17.263	17.263	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.018	0.000	16.505	-1.112	-1.112	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.020	-0.002	15.721	1.043	1.043	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.003	-0.010	18.294	0.086	0.086	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.074	-0.072	19.635	0.104	0.104	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.974	0.988	22.038	12.158	12.158	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.912	-0.954	25.079	-11.297	-11.297	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.075	-0.042	21.385	0.196	0.196	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.003	-0.004	25.283	0.056	0.056	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.033	0.023	26.753	0.334	0.334	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.027	-0.011	23.231	-0.592	-0.592	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.792	-0.866	28.225	-9.682	-9.682	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.068	0.026	29.155	-0.614	-0.614	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.871	-0.922	30.573	-9.340	-9.340	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.034	-0.018	29.517	0.088	0.088	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.036	-0.020	23.973	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.892	0.945	27.848	9.643	9.643	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.040	-0.026	30.537	0.018	0.018	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.021	-0.002	25.614	0.049	0.049	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.004	0.018	25.895	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.077	-0.056	28.143	0.040	0.040	0.000	0.000	0.000	0.000
182	A	184	LYS	0	0.072	0.088	27.439	-1.350	-1.350	0.000	0.000	0.000	0.000

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