FMO DATABASE

FMODB ID: 9QZZ2

Calculation Name: 1C1K-A-Xray549

Preferred Name:

Target Type:

Ligand Name: iridium ion

Ligand 3-letter code: IR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C1K

Chain ID: A

ChEMBL ID:

UniProt ID: P13342

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2854236.841366
FMO2-HF: Nuclear repulsion	2763938.810754
FMO2-HF: Total energy	-90298.030612
FMO2-MP2: Total energy	-90563.897277

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:MET)

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

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.
155.769	165.25	15.363	-7.592	-17.254	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.926

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	LYS	1	0.944	0.969	3.807	34.379	36.322	-0.020	-0.971	-0.953	-0.002
109	A	109	ILE	0	0.018	0.010	3.571	-0.957	-0.648	0.007	-0.058	-0.258	0.000
110	A	110	LYS	1	0.883	0.948	2.534	35.240	33.237	7.656	-1.776	-3.877	0.015
111	A	111	PHE	0	0.067	0.029	3.577	0.698	0.762	0.004	0.127	-0.195	0.000
113	A	113	PHE	0	0.016	-0.001	2.485	-1.443	-0.116	0.725	-0.525	-1.527	-0.007
114	A	114	GLU	-1	-0.885	-0.958	5.053	-24.964	-24.832	-0.001	-0.005	-0.126	0.000
163	A	163	LEU	0	-0.051	-0.026	2.497	-4.831	-4.023	1.723	-0.484	-2.047	-0.007
199	A	199	ILE	0	0.036	-0.005	3.840	-9.578	-9.350	0.001	-0.081	-0.148	0.000
200	A	200	ASP	-1	-0.845	-0.903	2.152	-51.181	-50.026	1.751	-1.409	-1.497	-0.006
201	A	201	SER	0	0.076	-0.002	3.545	-6.560	-5.750	0.015	-0.322	-0.504	-0.002
203	A	203	LYS	1	0.844	0.895	2.611	53.761	55.953	1.173	-1.044	-2.322	-0.009
204	A	204	ALA	0	-0.012	-0.001	3.065	0.091	2.481	1.396	-1.468	-2.319	-0.012
205	A	205	LYS	1	0.983	0.997	3.644	25.975	25.620	0.021	0.610	-0.276	-0.001
207	A	207	VAL	0	0.014	0.010	3.089	1.008	1.493	0.913	-0.182	-1.216	0.001
208	A	208	PHE	0	0.033	0.025	6.086	1.994	1.990	-0.001	-0.004	0.011	0.000
4	A	4	LEU	0	0.070	0.050	6.159	1.848	1.848	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.820	0.907	9.943	28.094	28.094	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	-0.010	11.904	0.683	0.683	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.014	0.009	14.961	0.260	0.260	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.051	0.028	18.251	-0.295	-0.295	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.052	0.025	19.295	0.812	0.812	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.045	0.012	18.498	0.636	0.636	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.743	-0.846	18.524	-16.180	-16.180	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.876	0.947	21.443	13.779	13.779	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.071	0.044	24.350	-0.484	-0.484	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.042	-0.025	25.616	0.061	0.061	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.735	-0.843	28.930	-9.789	-9.789	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.092	0.036	30.851	-0.315	-0.315	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.855	0.918	32.071	8.683	8.683	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.060	-0.064	28.886	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.014	0.001	27.047	-0.482	-0.482	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.003	0.004	27.718	-0.275	-0.275	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.916	0.956	28.865	10.006	10.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.002	0.010	21.634	-0.252	-0.252	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.069	0.030	24.457	-0.274	-0.274	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.005	0.000	25.568	-0.223	-0.223	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.044	-0.019	22.813	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.003	0.007	19.888	-0.395	-0.395	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.971	0.991	22.209	10.534	10.534	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.012	-0.019	24.622	0.369	0.369	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.023	-0.004	17.337	0.776	0.776	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.043	-0.017	16.613	-0.516	-0.516	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.065	-0.032	20.946	0.238	0.238	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.027	0.011	22.835	0.457	0.457	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.928	0.966	23.976	10.989	10.989	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.043	-0.053	24.338	0.535	0.535	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.777	-0.877	20.108	-16.673	-16.673	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.012	-0.010	18.177	0.347	0.347	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.030	0.005	15.125	-0.224	-0.224	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.934	0.971	18.534	12.905	12.905	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.020	-0.012	21.591	0.588	0.588	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.008	0.001	19.842	-0.301	-0.301	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.027	-0.005	15.680	0.697	0.697	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.025	0.007	21.917	0.616	0.616	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.007	0.014	25.687	-0.154	-0.154	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.926	0.973	28.374	10.041	10.041	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.042	0.015	31.366	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.043	0.023	33.979	0.252	0.252	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.793	-0.896	37.587	-8.367	-8.367	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.067	0.035	39.146	0.050	0.050	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.005	-0.001	37.202	0.134	0.134	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.036	0.012	34.927	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.036	-0.010	37.663	0.056	0.056	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.892	0.948	40.396	7.651	7.651	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.694	0.839	32.232	9.579	9.579	0.000	0.000	0.000	0.000
54	A	54	ARG	1	1.029	1.010	38.078	8.089	8.089	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.711	-0.804	33.431	-9.355	-9.355	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.811	0.905	35.056	7.886	7.886	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.080	0.039	35.012	-0.216	-0.216	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.046	0.038	27.408	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.007	-0.014	29.160	-0.291	-0.291	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.018	-0.013	31.070	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.891	0.939	32.794	9.002	9.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.034	-0.015	26.372	-0.243	-0.243	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.088	-0.061	28.292	-0.238	-0.238	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.802	-0.873	29.901	-9.229	-9.229	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.929	0.980	27.003	11.468	11.468	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.035	-0.016	23.712	-0.324	-0.324	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.860	0.916	21.466	13.954	13.954	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	-0.015	20.888	-0.399	-0.399	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.852	0.886	16.590	16.828	16.828	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.856	-0.925	17.792	-15.203	-15.203	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.003	-0.001	19.864	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.008	0.008	18.091	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.007	0.002	13.467	-0.430	-0.430	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.006	0.024	17.517	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.021	0.004	20.494	0.218	0.218	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.002	-0.002	14.585	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.024	-0.028	15.658	0.263	0.263	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.017	-0.021	16.634	0.656	0.656	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.006	-0.004	19.933	0.333	0.333	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.049	-0.022	13.469	0.210	0.210	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.007	-0.001	15.255	0.364	0.364	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.047	-0.016	17.372	0.578	0.578	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.034	0.001	20.363	0.564	0.564	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.843	-0.910	23.183	-10.612	-10.612	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.064	-0.046	23.057	0.318	0.318	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.118	-0.057	18.853	0.236	0.236	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.047	-0.020	24.460	0.105	0.105	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.045	0.038	28.307	0.316	0.316	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.859	-0.926	28.536	-10.083	-10.083	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.055	-0.043	23.915	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.090	-0.079	27.844	-0.197	-0.197	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.922	30.860	-9.081	-9.081	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.045	-0.013	26.031	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.835	-0.929	26.055	-11.395	-11.395	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.027	0.018	24.134	-0.431	-0.431	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.030	-0.035	22.922	-0.675	-0.675	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.007	0.010	23.537	-0.420	-0.420	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.047	0.030	17.616	-0.612	-0.612	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.015	-0.012	18.057	-1.050	-1.050	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.921	0.954	18.044	11.387	11.387	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.777	-0.864	17.759	-16.096	-16.096	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.037	-0.050	11.824	-0.480	-0.480	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.025	-0.021	13.337	-1.846	-1.846	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.001	0.021	13.303	-1.197	-1.197	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.909	0.945	11.429	15.467	15.467	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.026	-0.020	8.790	-2.213	-2.213	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.830	0.907	8.178	18.234	18.234	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.007	0.011	8.246	-0.611	-0.611	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.900	0.963	6.663	21.100	21.100	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.934	-0.971	6.881	-16.915	-16.915	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.719	-0.834	8.322	-19.841	-19.841	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.067	-0.021	6.136	1.377	1.377	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.943	0.968	9.502	21.397	21.397	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	0.001	12.599	1.454	1.454	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.023	-0.012	10.768	0.874	0.874	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.014	-0.004	14.162	0.916	0.916	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.066	0.023	15.996	0.897	0.897	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.013	-0.002	17.671	0.653	0.653	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.071	-0.067	18.382	0.556	0.556	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.930	0.970	20.202	12.447	12.447	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.954	0.986	22.322	11.007	11.007	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.043	-0.025	22.214	0.314	0.314	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.965	-0.969	24.987	-9.223	-9.223	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.051	-0.013	21.148	0.046	0.046	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.063	-0.050	24.600	0.093	0.093	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.001	-0.017	22.857	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.007	-0.003	13.895	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	133	LYS	1	1.009	0.993	18.468	11.415	11.415	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.790	-0.865	19.517	-11.318	-11.318	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.033	-0.003	16.401	0.236	0.236	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.006	-0.026	12.612	-0.387	-0.387	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.848	-0.916	17.273	-14.120	-14.120	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.013	0.033	20.504	0.231	0.231	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.018	0.000	22.543	0.609	0.609	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.044	0.001	25.820	0.120	0.120	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.914	0.966	28.750	8.925	8.925	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.029	-0.016	26.272	0.225	0.225	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.014	0.028	27.238	-0.297	-0.297	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.003	0.006	23.057	-0.333	-0.333	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.061	0.010	19.265	0.070	0.070	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.004	0.000	19.889	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.011	0.013	12.623	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.010	0.004	16.081	-0.459	-0.459	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.987	0.992	18.137	11.251	11.251	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.004	0.013	15.554	0.141	0.141	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.030	-0.005	13.340	-0.258	-0.258	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.067	-0.040	16.249	0.184	0.184	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.028	-0.024	19.446	0.525	0.525	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.077	-0.034	16.715	-0.324	-0.324	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.002	0.019	15.102	-0.259	-0.259	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.040	-0.017	11.183	-0.789	-0.789	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.014	-0.030	9.186	0.310	0.310	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.072	0.011	10.596	-0.496	-0.496	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.789	-0.833	6.152	-25.136	-25.136	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.021	-0.034	6.308	-3.864	-3.864	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.035	0.018	7.299	-0.563	-0.563	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.013	0.002	8.566	0.319	0.319	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.001	0.019	5.828	-0.269	-0.269	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.763	-0.865	8.829	-20.496	-20.496	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.056	-0.042	6.882	-0.217	-0.217	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.022	-0.010	6.916	0.069	0.069	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.038	-0.010	10.470	1.478	1.478	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.014	0.003	13.256	0.930	0.930	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.021	0.005	12.452	0.983	0.983	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.036	-0.031	13.001	0.854	0.854	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.787	-0.867	16.767	-16.373	-16.373	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.882	0.945	18.624	15.197	15.197	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.011	0.001	18.670	0.949	0.949	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.749	-0.816	21.108	-13.570	-13.570	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.945	-0.964	23.049	-12.658	-12.658	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.036	-0.019	23.723	0.113	0.113	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.085	-0.062	24.489	0.445	0.445	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.842	-0.901	26.533	-10.136	-10.136	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.027	26.297	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.041	0.012	26.203	-0.453	-0.453	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.015	-0.012	24.186	-0.306	-0.306	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.002	-0.012	16.826	-0.682	-0.682	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.032	0.012	21.655	-0.801	-0.801	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.019	-0.019	22.580	-0.448	-0.448	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.026	0.011	17.520	-0.204	-0.204	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.004	-0.037	18.220	-1.229	-1.229	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.036	-0.005	18.749	-0.671	-0.671	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.913	0.971	17.472	13.025	13.025	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.001	0.003	13.132	-1.264	-1.264	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.839	0.898	14.206	13.232	13.232	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.012	0.003	16.130	-0.760	-0.760	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.012	-0.055	10.721	-1.270	-1.270	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.781	0.850	11.123	17.994	17.994	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.895	0.954	12.195	14.971	14.971	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.014	0.002	13.469	-0.490	-0.490	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.007	0.012	7.914	-2.350	-2.350	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.053	-0.029	6.891	2.145	2.145	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.015	0.008	6.010	3.072	3.072	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.010	0.004	6.320	3.598	3.598	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.010	-0.002	8.360	1.751	1.751	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.829	-0.904	9.745	-17.780	-17.780	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.019	-0.011	8.201	1.079	1.079	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.023	0.011	10.813	1.278	1.278	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.812	0.902	13.411	17.419	17.419	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.027	-0.022	13.273	0.609	0.609	0.000	0.000	0.000	0.000
215	A	215	CYS	0	-0.036	-0.014	13.897	0.235	0.235	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.827	0.919	16.794	14.613	14.613	0.000	0.000	0.000	0.000
217	A	217	TYR	-1	-0.892	-0.930	19.101	-12.819	-12.819	0.000	0.000	0.000	0.000

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