FMO DATABASE

FMODB ID: VVZ91

Calculation Name: 1FFT-C-Xray547

Preferred Name:

Target Type:

Ligand Name: heme o | protoporphyrin ix containing fe | copper (ii) ion

Ligand 3-letter code: HEO | HEM | CU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FFT

Chain ID: C

ChEMBL ID:

UniProt ID: P0ABJ1

Base Structure: X-ray

Registration Date: 2025-09-02

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1863556.379858
FMO2-HF: Nuclear repulsion	1790691.080869
FMO2-HF: Total energy	-72865.298988
FMO2-MP2: Total energy	-73073.755736

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:19:HIS)

Summations of interaction energy for fragment #1(A:19:HIS)

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.
74.405	76.882	-0.024	-1.086	-1.367	-0.005

Interaction energy analysis for fragmet #1(A:19:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.895

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	21	ALA	0	0.054	0.010	3.534	5.921	8.259	-0.023	-1.077	-1.239	-0.005
4	A	22	GLY	0	-0.051	-0.002	4.588	5.079	5.218	-0.001	-0.009	-0.128	0.000
5	A	23	GLY	0	0.031	0.006	6.075	4.509	4.509	0.000	0.000	0.000	0.000
6	A	24	THR	0	0.055	0.025	8.063	1.610	1.610	0.000	0.000	0.000	0.000
7	A	25	LYS	1	0.961	0.968	10.062	25.404	25.404	0.000	0.000	0.000	0.000
8	A	26	ILE	0	0.010	0.018	11.686	1.463	1.463	0.000	0.000	0.000	0.000
9	A	27	PHE	0	0.072	0.030	13.111	1.252	1.252	0.000	0.000	0.000	0.000
10	A	28	GLY	0	-0.002	-0.005	14.256	1.094	1.094	0.000	0.000	0.000	0.000
11	A	29	PHE	0	0.008	0.000	15.915	0.627	0.627	0.000	0.000	0.000	0.000
12	A	30	TRP	0	-0.008	-0.006	17.559	0.651	0.651	0.000	0.000	0.000	0.000
13	A	31	ILE	0	0.041	0.014	18.945	0.697	0.697	0.000	0.000	0.000	0.000
14	A	32	TYR	0	-0.034	-0.004	20.452	0.472	0.472	0.000	0.000	0.000	0.000
15	A	33	LEU	0	0.033	0.009	22.107	0.564	0.564	0.000	0.000	0.000	0.000
16	A	34	MET	0	-0.036	-0.017	23.797	0.653	0.653	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.023	0.001	26.059	0.495	0.495	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.860	-0.947	27.172	-10.634	-10.634	0.000	0.000	0.000	0.000
19	A	37	CYS	0	-0.041	-0.009	27.971	0.414	0.414	0.000	0.000	0.000	0.000
20	A	38	ILE	0	0.009	0.009	29.847	0.351	0.351	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.014	0.028	31.812	0.378	0.378	0.000	0.000	0.000	0.000
22	A	40	PHE	0	0.046	0.001	32.004	0.270	0.270	0.000	0.000	0.000	0.000
23	A	41	SER	0	-0.044	-0.013	34.366	0.261	0.261	0.000	0.000	0.000	0.000
24	A	42	ILE	0	0.002	-0.012	36.126	0.272	0.272	0.000	0.000	0.000	0.000
25	A	43	LEU	0	0.016	0.017	37.731	0.243	0.243	0.000	0.000	0.000	0.000
26	A	44	PHE	0	0.050	0.022	38.800	0.252	0.252	0.000	0.000	0.000	0.000
27	A	45	ALA	0	-0.018	0.011	40.368	0.211	0.211	0.000	0.000	0.000	0.000
28	A	46	THR	0	-0.027	-0.037	42.314	0.173	0.173	0.000	0.000	0.000	0.000
29	A	47	TYR	0	0.012	0.002	43.581	0.205	0.205	0.000	0.000	0.000	0.000
30	A	48	ALA	0	0.009	-0.003	44.497	0.155	0.155	0.000	0.000	0.000	0.000
31	A	49	VAL	0	-0.040	-0.012	46.253	0.152	0.152	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.083	-0.029	48.147	0.192	0.192	0.000	0.000	0.000	0.000
33	A	51	VAL	0	0.025	0.011	48.387	0.016	0.016	0.000	0.000	0.000	0.000
34	A	52	ASN	0	-0.029	-0.021	50.410	0.181	0.181	0.000	0.000	0.000	0.000
35	A	53	GLY	0	-0.034	-0.007	53.755	0.106	0.106	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.009	-0.003	55.981	0.126	0.126	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.051	0.034	57.144	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	56	GLY	0	-0.015	-0.002	58.266	0.109	0.109	0.000	0.000	0.000	0.000
39	A	57	GLY	0	-0.029	-0.023	60.943	0.029	0.029	0.000	0.000	0.000	0.000
40	A	58	PRO	0	-0.080	-0.048	59.553	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	59	THR	0	0.029	0.014	55.449	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	60	GLY	0	-0.022	-0.004	54.339	0.070	0.070	0.000	0.000	0.000	0.000
43	A	61	LYS	1	0.951	0.978	53.351	5.370	5.370	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.814	-0.919	48.553	-6.481	-6.481	0.000	0.000	0.000	0.000
45	A	63	ILE	0	-0.002	0.005	51.697	0.093	0.093	0.000	0.000	0.000	0.000
46	A	64	PHE	0	0.038	0.019	48.734	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.977	-0.994	49.288	-5.954	-5.954	0.000	0.000	0.000	0.000
48	A	66	LEU	0	0.061	0.028	46.885	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	67	PRO	0	-0.028	-0.005	44.141	-0.209	-0.209	0.000	0.000	0.000	0.000
50	A	68	PHE	0	-0.025	0.004	43.903	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	69	VAL	0	0.036	0.003	43.017	-0.188	-0.188	0.000	0.000	0.000	0.000
52	A	70	LEU	0	0.013	0.012	40.842	-0.214	-0.214	0.000	0.000	0.000	0.000
53	A	71	VAL	0	-0.009	0.000	39.003	-0.266	-0.266	0.000	0.000	0.000	0.000
54	A	72	GLU	-1	-0.874	-0.938	38.163	-8.009	-8.009	0.000	0.000	0.000	0.000
55	A	73	THR	0	-0.070	-0.050	37.027	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	74	PHE	0	-0.012	-0.017	31.723	-0.366	-0.366	0.000	0.000	0.000	0.000
57	A	75	LEU	0	0.056	0.037	33.487	-0.383	-0.383	0.000	0.000	0.000	0.000
58	A	76	LEU	0	-0.021	-0.024	33.677	-0.291	-0.291	0.000	0.000	0.000	0.000
59	A	77	LEU	0	-0.085	-0.031	30.492	-0.356	-0.356	0.000	0.000	0.000	0.000
60	A	78	PHE	0	-0.002	0.021	29.226	-0.525	-0.525	0.000	0.000	0.000	0.000
61	A	79	SER	0	0.006	0.002	28.697	-0.461	-0.461	0.000	0.000	0.000	0.000
62	A	80	SER	0	-0.019	-0.009	29.812	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	81	ILE	0	-0.044	-0.020	23.700	-0.413	-0.413	0.000	0.000	0.000	0.000
64	A	82	THR	0	-0.043	-0.023	24.931	-0.565	-0.565	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.046	-0.031	25.891	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.050	0.037	25.517	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	85	MET	0	0.000	-0.029	17.860	-0.573	-0.573	0.000	0.000	0.000	0.000
68	A	86	ALA	0	0.029	0.007	20.550	-0.750	-0.750	0.000	0.000	0.000	0.000
69	A	87	ALA	0	0.034	0.020	21.432	-0.480	-0.480	0.000	0.000	0.000	0.000
70	A	88	ILE	0	0.016	0.018	19.296	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.083	-0.070	16.136	-0.677	-0.677	0.000	0.000	0.000	0.000
72	A	90	MET	0	-0.005	0.035	15.108	-0.978	-0.978	0.000	0.000	0.000	0.000
73	A	91	TYR	0	0.031	0.021	17.851	-0.220	-0.220	0.000	0.000	0.000	0.000
74	A	92	LYS	1	0.952	0.963	19.523	13.239	13.239	0.000	0.000	0.000	0.000
75	A	93	ASN	0	-0.027	-0.010	18.955	0.703	0.703	0.000	0.000	0.000	0.000
76	A	94	ASN	0	0.010	0.001	20.864	0.161	0.161	0.000	0.000	0.000	0.000
77	A	95	LYS	1	0.956	0.968	21.259	13.741	13.741	0.000	0.000	0.000	0.000
78	A	96	SER	0	0.045	0.017	23.575	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	97	GLN	0	0.040	0.030	25.129	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	98	VAL	0	-0.025	0.000	21.009	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.060	-0.026	23.704	-0.126	-0.126	0.000	0.000	0.000	0.000
82	A	100	SER	0	0.030	0.014	26.762	0.110	0.110	0.000	0.000	0.000	0.000
83	A	101	TRP	0	0.068	0.040	27.144	0.200	0.200	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.002	0.017	24.099	0.072	0.072	0.000	0.000	0.000	0.000
85	A	103	ALA	0	0.001	-0.015	27.594	0.154	0.154	0.000	0.000	0.000	0.000
86	A	104	LEU	0	0.016	0.017	31.057	0.215	0.215	0.000	0.000	0.000	0.000
87	A	105	THR	0	0.029	-0.007	27.769	0.142	0.142	0.000	0.000	0.000	0.000
88	A	106	TRP	0	-0.017	-0.014	30.162	0.174	0.174	0.000	0.000	0.000	0.000
89	A	107	LEU	0	-0.026	-0.009	31.745	0.203	0.203	0.000	0.000	0.000	0.000
90	A	108	PHE	0	0.018	0.012	34.111	0.225	0.225	0.000	0.000	0.000	0.000
91	A	109	GLY	0	0.024	0.012	33.302	0.134	0.134	0.000	0.000	0.000	0.000
92	A	110	ALA	0	-0.014	-0.016	34.290	0.147	0.147	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.001	0.000	36.818	0.208	0.208	0.000	0.000	0.000	0.000
94	A	112	PHE	0	-0.009	-0.007	36.137	0.169	0.169	0.000	0.000	0.000	0.000
95	A	113	ILE	0	0.025	0.002	35.487	0.136	0.136	0.000	0.000	0.000	0.000
96	A	114	GLY	0	0.011	0.008	39.029	0.172	0.172	0.000	0.000	0.000	0.000
97	A	115	MET	0	-0.050	-0.022	41.464	0.234	0.234	0.000	0.000	0.000	0.000
98	A	116	GLU	-1	-0.874	-0.937	39.158	-7.643	-7.643	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.061	-0.022	41.157	0.121	0.121	0.000	0.000	0.000	0.000
100	A	118	TYR	0	-0.054	-0.028	44.569	0.193	0.193	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.791	-0.888	46.468	-6.178	-6.178	0.000	0.000	0.000	0.000
102	A	120	PHE	0	-0.019	-0.015	43.503	0.125	0.125	0.000	0.000	0.000	0.000
103	A	121	HIS	0	-0.005	-0.005	47.731	0.196	0.196	0.000	0.000	0.000	0.000
104	A	122	HIS	0	-0.051	-0.031	50.615	0.272	0.272	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.030	-0.021	49.172	0.155	0.155	0.000	0.000	0.000	0.000
106	A	124	ILE	0	-0.047	-0.022	49.733	0.038	0.038	0.000	0.000	0.000	0.000
107	A	125	VAL	0	-0.061	-0.024	53.840	0.097	0.097	0.000	0.000	0.000	0.000
108	A	126	ASN	0	-0.073	-0.028	56.273	0.208	0.208	0.000	0.000	0.000	0.000
109	A	127	GLY	0	0.020	0.013	56.602	0.102	0.102	0.000	0.000	0.000	0.000
110	A	128	MET	0	-0.005	0.001	56.559	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	129	GLY	0	-0.013	-0.017	56.169	0.079	0.079	0.000	0.000	0.000	0.000
112	A	130	PRO	0	-0.074	-0.041	55.417	-0.098	-0.098	0.000	0.000	0.000	0.000
113	A	131	ASP	-1	-0.869	-0.908	52.780	-5.967	-5.967	0.000	0.000	0.000	0.000
114	A	132	ARG	1	0.938	0.939	55.015	5.306	5.306	0.000	0.000	0.000	0.000
115	A	133	SER	0	0.013	0.008	55.093	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	134	GLY	0	0.068	0.022	51.644	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	135	PHE	0	0.030	0.011	50.180	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	136	LEU	0	-0.003	0.003	50.335	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	137	SER	0	-0.015	0.008	48.940	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	138	ALA	0	0.019	-0.007	45.784	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	139	PHE	0	0.024	0.011	44.470	-0.191	-0.191	0.000	0.000	0.000	0.000
122	A	140	PHE	0	-0.007	0.011	44.269	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.022	0.015	42.730	-0.107	-0.107	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.037	-0.013	39.021	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.043	0.033	39.221	-0.263	-0.263	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.061	0.037	39.221	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	145	THR	0	-0.090	-0.062	35.962	-0.250	-0.250	0.000	0.000	0.000	0.000
128	A	146	HIS	0	0.027	0.012	34.120	-0.365	-0.365	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.089	0.045	35.078	-0.216	-0.216	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.046	-0.004	34.985	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	149	HIS	0	-0.020	-0.023	30.464	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.052	-0.016	30.511	-0.422	-0.422	0.000	0.000	0.000	0.000
133	A	151	THR	0	0.022	-0.001	32.565	0.142	0.142	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.018	-0.019	29.109	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.027	0.005	26.962	-0.373	-0.373	0.000	0.000	0.000	0.000
136	A	154	LEU	0	-0.005	0.019	27.452	-0.382	-0.382	0.000	0.000	0.000	0.000
137	A	155	ILE	0	0.024	0.004	29.372	-0.123	-0.123	0.000	0.000	0.000	0.000
138	A	156	TRP	0	-0.027	-0.021	19.260	-0.622	-0.622	0.000	0.000	0.000	0.000
139	A	157	MET	0	0.007	0.015	24.777	-0.396	-0.396	0.000	0.000	0.000	0.000
140	A	158	ALA	0	0.053	0.032	25.567	-0.286	-0.286	0.000	0.000	0.000	0.000
141	A	159	VAL	0	-0.007	-0.010	24.739	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.049	-0.039	20.151	-0.583	-0.583	0.000	0.000	0.000	0.000
143	A	161	MET	0	0.018	0.032	22.724	-0.396	-0.396	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.028	0.015	24.900	-0.215	-0.215	0.000	0.000	0.000	0.000
145	A	163	GLN	0	-0.031	-0.002	20.187	-0.599	-0.599	0.000	0.000	0.000	0.000
146	A	164	ILE	0	-0.005	-0.020	19.543	-0.665	-0.665	0.000	0.000	0.000	0.000
147	A	165	ALA	0	-0.011	0.008	21.425	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	166	ARG	1	0.948	0.958	23.229	11.507	11.507	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.869	0.951	17.450	14.222	14.222	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.027	0.020	18.266	-0.335	-0.335	0.000	0.000	0.000	0.000
151	A	169	LEU	0	-0.028	-0.006	14.530	-0.685	-0.685	0.000	0.000	0.000	0.000
152	A	170	THR	0	0.019	0.006	14.285	0.527	0.527	0.000	0.000	0.000	0.000
153	A	171	SER	0	0.055	0.004	14.250	-0.975	-0.975	0.000	0.000	0.000	0.000
154	A	172	THR	0	0.016	0.025	8.087	-1.072	-1.072	0.000	0.000	0.000	0.000
155	A	173	ASN	0	-0.016	-0.023	9.559	-2.895	-2.895	0.000	0.000	0.000	0.000
156	A	174	ARG	1	0.840	0.935	10.862	16.311	16.311	0.000	0.000	0.000	0.000
157	A	175	THR	0	0.045	0.026	10.548	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	176	ARG	1	0.914	0.937	12.645	16.839	16.839	0.000	0.000	0.000	0.000
159	A	177	ILE	0	0.016	0.009	16.120	0.563	0.563	0.000	0.000	0.000	0.000
160	A	178	MET	0	0.016	0.013	14.597	0.424	0.424	0.000	0.000	0.000	0.000
161	A	179	CYS	0	-0.029	-0.002	16.086	0.418	0.418	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.030	0.011	17.648	0.539	0.539	0.000	0.000	0.000	0.000
163	A	181	SER	0	-0.005	-0.014	19.958	0.603	0.603	0.000	0.000	0.000	0.000
164	A	182	LEU	0	-0.034	0.001	18.477	0.180	0.180	0.000	0.000	0.000	0.000
165	A	183	PHE	0	-0.004	-0.008	21.659	0.339	0.339	0.000	0.000	0.000	0.000
166	A	184	TRP	0	0.043	0.005	23.586	0.222	0.222	0.000	0.000	0.000	0.000
167	A	185	HIS	0	-0.013	0.006	24.468	0.429	0.429	0.000	0.000	0.000	0.000
168	A	186	PHE	0	-0.018	-0.019	25.600	0.277	0.277	0.000	0.000	0.000	0.000
169	A	187	LEU	0	0.019	0.012	27.250	0.306	0.306	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.819	-0.925	29.812	-8.929	-8.929	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.030	-0.009	28.855	0.272	0.272	0.000	0.000	0.000	0.000
172	A	190	VAL	0	-0.002	0.004	31.288	0.254	0.254	0.000	0.000	0.000	0.000
173	A	191	TRP	0	0.057	0.019	33.661	0.262	0.262	0.000	0.000	0.000	0.000
174	A	192	ILE	0	-0.024	-0.010	34.329	0.267	0.267	0.000	0.000	0.000	0.000
175	A	193	CYS	0	-0.066	-0.019	35.357	0.158	0.158	0.000	0.000	0.000	0.000
176	A	194	VAL	0	0.019	0.005	37.597	0.224	0.224	0.000	0.000	0.000	0.000
177	A	195	PHE	0	0.076	0.029	39.964	0.225	0.225	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.044	-0.055	39.962	0.257	0.257	0.000	0.000	0.000	0.000
179	A	197	VAL	0	-0.032	-0.013	41.161	0.011	0.011	0.000	0.000	0.000	0.000
180	A	198	VAL	0	-0.044	-0.011	42.556	0.136	0.136	0.000	0.000	0.000	0.000
181	A	199	TYR	0	-0.023	-0.004	43.214	0.077	0.077	0.000	0.000	0.000	0.000
182	A	200	LEU	0	-0.034	-0.015	44.938	0.149	0.149	0.000	0.000	0.000	0.000
183	A	201	MET	0	-0.088	-0.036	46.343	0.099	0.099	0.000	0.000	0.000	0.000
184	A	202	GLY	0	-0.046	-0.011	48.581	0.093	0.093	0.000	0.000	0.000	0.000
185	A	203	ALA	-1	-0.923	-0.950	50.294	-5.759	-5.759	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:HIS)