FMO DATABASE

FMODB ID: 7KYZK

Calculation Name: 2FNO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: thiocyanate ion

Ligand 3-letter code: SCN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FNO

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D2W7

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3005587.518699
FMO2-HF: Nuclear repulsion	2912014.487424
FMO2-HF: Total energy	-93573.031275
FMO2-MP2: Total energy	-93843.361124

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-212.274	-204.897	3.021	-4.972	-5.428	-0.043

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.901

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	0	HIS	0	-0.021	0.000	2.753	-17.654	-12.748	1.052	-2.704	-3.255	-0.018
33	A	30	GLY	0	-0.017	0.004	3.824	-4.837	-4.772	0.000	-0.027	-0.038	0.000
34	A	31	CYS	0	-0.078	-0.035	2.500	-33.132	-31.074	1.970	-2.155	-1.874	-0.025
35	A	32	SER	0	-0.032	-0.017	3.937	-4.537	-4.189	-0.001	-0.086	-0.261	0.000
4	A	1	MET	0	0.019	0.022	6.164	1.256	1.256	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.946	-0.981	8.370	-23.013	-23.013	0.000	0.000	0.000	0.000
6	A	3	ASP	-1	-0.898	-0.946	9.536	-21.398	-21.398	0.000	0.000	0.000	0.000
7	A	4	GLY	0	-0.029	-0.011	8.175	0.751	0.751	0.000	0.000	0.000	0.000
8	A	5	MET	0	-0.055	-0.021	8.998	-0.954	-0.954	0.000	0.000	0.000	0.000
9	A	6	ASN	0	-0.026	-0.026	7.158	-7.075	-7.075	0.000	0.000	0.000	0.000
10	A	7	THR	0	0.005	0.001	6.153	4.543	4.543	0.000	0.000	0.000	0.000
11	A	8	PHE	0	-0.017	-0.012	7.838	2.831	2.831	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.796	-0.872	10.770	-19.228	-19.228	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.018	-0.006	13.685	0.716	0.716	0.000	0.000	0.000	0.000
14	A	11	TYR	0	0.031	0.013	15.373	0.516	0.516	0.000	0.000	0.000	0.000
15	A	12	TYR	0	0.006	-0.017	18.560	0.626	0.626	0.000	0.000	0.000	0.000
16	A	13	TRP	0	0.073	0.046	19.901	-0.375	-0.375	0.000	0.000	0.000	0.000
17	A	14	PRO	0	0.038	0.034	20.705	-0.607	-0.607	0.000	0.000	0.000	0.000
18	A	15	VAL	0	-0.015	-0.016	21.732	0.577	0.577	0.000	0.000	0.000	0.000
19	A	16	PRO	0	-0.026	0.006	20.369	-0.572	-0.572	0.000	0.000	0.000	0.000
20	A	17	PHE	0	0.017	-0.007	21.386	0.156	0.156	0.000	0.000	0.000	0.000
21	A	18	ARG	1	0.809	0.870	21.617	10.781	10.781	0.000	0.000	0.000	0.000
22	A	19	GLY	0	0.042	0.005	19.123	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	20	GLN	0	0.025	0.010	17.122	-1.227	-1.227	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.001	-0.007	16.555	-1.047	-1.047	0.000	0.000	0.000	0.000
25	A	22	ILE	0	-0.024	-0.005	14.023	-0.792	-0.792	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.806	0.869	12.479	15.991	15.991	0.000	0.000	0.000	0.000
27	A	24	GLY	0	0.013	0.001	11.720	-2.046	-2.046	0.000	0.000	0.000	0.000
28	A	25	ILE	0	-0.018	-0.011	12.191	-1.485	-1.485	0.000	0.000	0.000	0.000
29	A	26	LEU	0	0.036	0.020	8.606	-1.906	-1.906	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.006	-0.001	7.441	-4.977	-4.977	0.000	0.000	0.000	0.000
31	A	28	HIS	0	-0.043	-0.027	7.919	-3.358	-3.358	0.000	0.000	0.000	0.000
32	A	29	CYS	0	-0.037	-0.014	7.406	0.780	0.780	0.000	0.000	0.000	0.000
36	A	33	TRP	0	-0.083	-0.061	5.453	0.523	0.523	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.760	-0.840	9.176	-24.271	-24.271	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.738	-0.834	12.528	-19.143	-19.143	0.000	0.000	0.000	0.000
39	A	36	HIS	1	0.787	0.869	15.464	17.129	17.129	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.836	-0.915	19.238	-12.917	-12.917	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.001	-0.017	22.587	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.851	-0.915	25.744	-10.662	-10.662	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.021	-0.010	22.759	0.166	0.166	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.078	-0.033	21.029	-0.179	-0.179	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.912	-0.971	24.448	-10.113	-10.113	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.014	0.011	27.808	0.259	0.259	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.055	-0.027	22.229	0.124	0.124	0.000	0.000	0.000	0.000
48	A	45	MET	0	-0.063	-0.033	26.388	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.875	-0.938	28.816	-9.323	-9.323	0.000	0.000	0.000	0.000
50	A	47	CYS	0	-0.103	-0.029	28.814	0.194	0.194	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.027	0.020	31.176	0.250	0.250	0.000	0.000	0.000	0.000
52	A	49	ALA	0	0.036	0.005	30.564	-0.305	-0.305	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.882	-0.934	29.808	-9.637	-9.637	0.000	0.000	0.000	0.000
54	A	51	LYS	1	0.773	0.866	28.965	9.357	9.357	0.000	0.000	0.000	0.000
55	A	52	GLN	0	0.001	0.018	26.051	-0.350	-0.350	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.025	-0.007	21.285	0.078	0.078	0.000	0.000	0.000	0.000
57	A	54	VAL	0	0.004	-0.009	22.468	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.000	0.010	24.834	0.018	0.018	0.000	0.000	0.000	0.000
59	A	56	PHE	0	-0.072	-0.048	25.471	-0.264	-0.264	0.000	0.000	0.000	0.000
60	A	57	MET	0	0.012	0.014	27.750	0.292	0.292	0.000	0.000	0.000	0.000
61	A	58	GLY	0	0.046	0.008	27.509	0.204	0.204	0.000	0.000	0.000	0.000
62	A	59	PRO	0	-0.002	0.030	22.418	-0.241	-0.241	0.000	0.000	0.000	0.000
63	A	60	PRO	0	-0.072	-0.049	19.178	0.318	0.318	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.010	-0.007	20.029	0.454	0.454	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.031	-0.001	12.757	-0.632	-0.632	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.000	-0.004	15.543	1.036	1.036	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.721	-0.825	13.037	-24.825	-24.825	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.786	0.839	11.794	23.665	23.665	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.732	-0.838	10.385	-27.528	-27.528	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.751	0.858	13.183	22.907	22.907	0.000	0.000	0.000	0.000
71	A	68	ASN	0	-0.037	0.000	16.655	0.843	0.843	0.000	0.000	0.000	0.000
72	A	69	PHE	0	0.016	0.025	17.591	1.063	1.063	0.000	0.000	0.000	0.000
73	A	70	ALA	0	0.015	0.004	17.737	-0.966	-0.966	0.000	0.000	0.000	0.000
74	A	71	ILE	0	-0.036	-0.004	18.018	0.695	0.695	0.000	0.000	0.000	0.000
75	A	72	SER	0	0.055	0.027	19.957	-0.498	-0.498	0.000	0.000	0.000	0.000
76	A	73	GLN	0	0.040	0.007	22.647	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	74	MET	0	0.007	0.025	20.160	-0.516	-0.516	0.000	0.000	0.000	0.000
78	A	75	PRO	0	0.042	0.006	20.712	-0.700	-0.700	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.003	0.004	21.961	-0.292	-0.292	0.000	0.000	0.000	0.000
80	A	77	ILE	0	-0.037	-0.011	16.369	-0.603	-0.603	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.025	0.006	17.070	-1.092	-1.092	0.000	0.000	0.000	0.000
82	A	79	ILE	0	-0.029	-0.014	17.381	-0.730	-0.730	0.000	0.000	0.000	0.000
83	A	80	TYR	0	-0.015	-0.024	14.906	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	81	LEU	0	0.009	-0.012	11.711	-0.811	-0.811	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.015	-0.012	13.706	-1.257	-1.257	0.000	0.000	0.000	0.000
86	A	83	GLU	-1	-0.992	-1.000	15.707	-15.161	-15.161	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.698	0.812	10.686	25.653	25.653	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.038	-0.037	8.446	-2.158	-2.158	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.945	-0.949	11.557	-20.629	-20.629	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.016	0.006	12.377	0.319	0.319	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.019	-0.015	15.152	1.022	1.022	0.000	0.000	0.000	0.000
92	A	89	PRO	0	-0.010	-0.003	18.887	0.016	0.016	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.036	0.019	22.040	0.057	0.057	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.038	-0.018	23.187	0.194	0.194	0.000	0.000	0.000	0.000
95	A	92	VAL	0	0.029	0.009	25.707	-0.405	-0.405	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.830	-0.899	27.955	-10.525	-10.525	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.043	0.018	25.606	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.989	1.005	22.055	12.686	12.686	0.000	0.000	0.000	0.000
99	A	96	THR	0	-0.007	-0.015	24.390	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	97	LEU	0	-0.023	-0.019	27.211	0.146	0.146	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.007	-0.015	21.866	-0.231	-0.231	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.027	0.007	23.969	-0.160	-0.160	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.832	0.907	25.318	10.335	10.335	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.021	0.022	24.047	0.076	0.076	0.000	0.000	0.000	0.000
105	A	102	VAL	0	0.001	-0.006	20.990	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	103	ASN	0	-0.045	-0.031	24.195	0.092	0.092	0.000	0.000	0.000	0.000
107	A	104	ASP	-1	-0.807	-0.891	27.485	-10.217	-10.217	0.000	0.000	0.000	0.000
108	A	105	ALA	0	-0.008	-0.010	24.611	0.189	0.189	0.000	0.000	0.000	0.000
109	A	106	ASN	0	0.006	0.009	25.871	-0.417	-0.417	0.000	0.000	0.000	0.000
110	A	107	ASP	-1	-0.856	-0.930	26.940	-9.937	-9.937	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.031	-0.016	29.022	0.286	0.286	0.000	0.000	0.000	0.000
112	A	109	LEU	0	-0.010	-0.001	24.178	0.151	0.151	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.778	-0.849	28.852	-10.237	-10.237	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.786	-0.848	31.626	-8.464	-8.464	0.000	0.000	0.000	0.000
115	A	112	LEU	0	0.001	-0.008	29.883	0.263	0.263	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.062	-0.049	30.145	0.106	0.106	0.000	0.000	0.000	0.000
117	A	114	LEU	0	-0.004	0.011	33.286	0.085	0.085	0.000	0.000	0.000	0.000
118	A	115	ASN	0	-0.034	-0.026	33.714	0.092	0.092	0.000	0.000	0.000	0.000
119	A	116	GLY	0	0.035	0.033	32.965	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	117	GLY	0	0.007	0.013	33.737	0.101	0.101	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.834	0.889	35.987	8.326	8.326	0.000	0.000	0.000	0.000
122	A	119	GLU	-1	-0.883	-0.924	40.133	-7.374	-7.374	0.000	0.000	0.000	0.000
123	A	120	MET	0	0.008	0.004	37.633	-0.245	-0.245	0.000	0.000	0.000	0.000
124	A	121	TRP	0	0.022	0.010	35.598	0.378	0.378	0.000	0.000	0.000	0.000
125	A	122	THR	0	-0.082	-0.059	40.913	0.036	0.036	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.066	0.012	43.533	-0.128	-0.128	0.000	0.000	0.000	0.000
127	A	124	GLU	-1	-0.853	-0.911	45.024	-6.718	-6.718	0.000	0.000	0.000	0.000
128	A	125	LYS	1	0.900	0.956	42.412	7.189	7.189	0.000	0.000	0.000	0.000
129	A	126	TRP	0	0.037	0.015	35.223	-0.174	-0.174	0.000	0.000	0.000	0.000
130	A	127	GLN	0	0.005	-0.009	41.511	-0.193	-0.193	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.957	-0.974	44.150	-6.975	-6.975	0.000	0.000	0.000	0.000
132	A	129	PHE	0	-0.005	-0.005	34.668	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	130	VAL	0	0.024	0.030	39.306	-0.206	-0.206	0.000	0.000	0.000	0.000
134	A	131	PRO	0	0.018	0.006	39.358	-0.190	-0.190	0.000	0.000	0.000	0.000
135	A	132	ARG	1	0.793	0.865	37.583	8.200	8.200	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.026	0.016	32.809	-0.232	-0.232	0.000	0.000	0.000	0.000
137	A	134	GLN	0	0.010	-0.010	35.084	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.920	0.960	36.593	7.755	7.755	0.000	0.000	0.000	0.000
139	A	136	TRP	0	-0.022	-0.021	32.416	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	137	ILE	0	0.015	0.014	31.704	-0.211	-0.211	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.943	0.962	32.524	7.959	7.959	0.000	0.000	0.000	0.000
142	A	139	ILE	0	-0.027	0.003	32.073	0.032	0.032	0.000	0.000	0.000	0.000
143	A	140	PHE	0	0.037	0.009	25.618	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.002	-0.011	30.046	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.848	-0.895	31.951	-8.881	-8.881	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.021	-0.010	28.733	0.048	0.048	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.059	0.037	28.585	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.029	-0.017	29.451	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	146	ARG	1	0.787	0.866	32.807	8.896	8.896	0.000	0.000	0.000	0.000
150	A	147	ASN	0	-0.066	-0.035	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	148	GLY	0	0.000	0.007	29.238	-0.277	-0.277	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.083	-0.021	25.938	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	150	SER	0	0.020	0.006	28.647	0.446	0.446	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.031	0.013	28.214	-0.392	-0.392	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.005	0.007	27.506	-0.386	-0.386	0.000	0.000	0.000	0.000
156	A	153	SER	0	-0.029	-0.018	25.490	-0.380	-0.380	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.095	0.050	25.153	0.350	0.350	0.000	0.000	0.000	0.000
158	A	155	PHE	0	0.000	-0.010	19.677	-0.404	-0.404	0.000	0.000	0.000	0.000
159	A	156	MET	0	-0.033	-0.026	23.121	0.653	0.653	0.000	0.000	0.000	0.000
160	A	157	LEU	0	-0.041	-0.020	23.337	0.518	0.518	0.000	0.000	0.000	0.000
161	A	158	GLY	0	0.035	0.027	25.498	0.021	0.021	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.052	-0.024	20.546	0.297	0.297	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.870	-0.936	18.993	-15.980	-15.980	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.852	0.913	14.885	18.195	18.195	0.000	0.000	0.000	0.000
165	A	162	ILE	0	-0.009	0.014	15.375	0.736	0.736	0.000	0.000	0.000	0.000
166	A	163	GLY	0	0.060	0.036	15.852	-1.034	-1.034	0.000	0.000	0.000	0.000
167	A	164	VAL	0	0.021	-0.005	15.991	0.082	0.082	0.000	0.000	0.000	0.000
168	A	165	ALA	0	0.009	0.006	17.802	0.333	0.333	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.757	-0.862	18.731	-14.288	-14.288	0.000	0.000	0.000	0.000
170	A	167	ILE	0	0.029	0.017	13.596	0.387	0.387	0.000	0.000	0.000	0.000
171	A	168	VAL	0	0.004	0.004	17.771	0.272	0.272	0.000	0.000	0.000	0.000
172	A	169	THR	0	-0.025	-0.031	20.361	0.772	0.772	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.014	0.000	19.575	0.461	0.461	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.009	0.021	16.760	0.426	0.426	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.008	0.034	20.500	0.383	0.383	0.000	0.000	0.000	0.000
176	A	173	TRP	0	0.005	-0.009	23.855	0.545	0.545	0.000	0.000	0.000	0.000
177	A	174	THR	0	-0.050	-0.052	22.156	0.282	0.282	0.000	0.000	0.000	0.000
178	A	175	THR	0	-0.021	-0.017	21.705	0.206	0.206	0.000	0.000	0.000	0.000
179	A	176	VAL	0	0.016	0.015	23.897	0.323	0.323	0.000	0.000	0.000	0.000
180	A	177	ALA	0	0.033	0.016	27.577	0.360	0.360	0.000	0.000	0.000	0.000
181	A	178	ASP	-1	-0.819	-0.887	24.608	-11.983	-11.983	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.805	0.913	22.713	12.954	12.954	0.000	0.000	0.000	0.000
183	A	180	PHE	0	-0.014	-0.009	29.376	0.292	0.292	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.042	0.023	32.635	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	182	ALA	0	0.035	0.036	34.495	0.011	0.011	0.000	0.000	0.000	0.000
186	A	183	ILE	0	-0.009	-0.009	31.398	0.063	0.063	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.842	0.934	28.468	10.606	10.606	0.000	0.000	0.000	0.000
188	A	185	GLY	0	0.056	0.037	32.625	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	186	ILE	0	0.006	0.005	35.603	0.068	0.068	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.016	-0.004	29.386	0.024	0.024	0.000	0.000	0.000	0.000
191	A	188	GLU	-1	-0.909	-0.961	31.920	-9.817	-9.817	0.000	0.000	0.000	0.000
192	A	189	ASP	-1	-0.913	-0.952	34.161	-8.122	-8.122	0.000	0.000	0.000	0.000
193	A	190	THR	0	-0.144	-0.080	35.445	0.302	0.302	0.000	0.000	0.000	0.000
194	A	191	SER	0	-0.038	-0.035	32.139	0.043	0.043	0.000	0.000	0.000	0.000
195	A	192	PRO	0	0.094	0.047	31.735	-0.395	-0.395	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.021	-0.015	30.313	-0.307	-0.307	0.000	0.000	0.000	0.000
197	A	194	ILE	0	0.019	0.022	27.246	-0.439	-0.439	0.000	0.000	0.000	0.000
198	A	195	TRP	0	-0.039	0.003	26.809	-0.686	-0.686	0.000	0.000	0.000	0.000
199	A	196	GLY	0	0.016	0.004	26.527	-0.417	-0.417	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.048	-0.006	22.444	-0.489	-0.489	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.003	-0.028	22.494	-0.803	-0.803	0.000	0.000	0.000	0.000
202	A	199	ARG	1	0.792	0.858	21.777	11.682	11.682	0.000	0.000	0.000	0.000
203	A	200	ARG	1	0.782	0.885	21.656	12.307	12.307	0.000	0.000	0.000	0.000
204	A	201	VAL	0	0.012	0.013	17.005	-0.781	-0.781	0.000	0.000	0.000	0.000
205	A	202	VAL	0	0.000	0.000	17.013	-1.177	-1.177	0.000	0.000	0.000	0.000
206	A	203	ALA	0	-0.018	0.002	17.807	-0.351	-0.351	0.000	0.000	0.000	0.000
207	A	204	THR	0	-0.051	-0.028	13.828	-0.958	-0.958	0.000	0.000	0.000	0.000
208	A	205	ALA	0	0.037	0.011	12.035	-0.307	-0.307	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.021	0.006	8.972	0.548	0.548	0.000	0.000	0.000	0.000
210	A	207	LEU	0	0.004	0.014	10.782	0.414	0.414	0.000	0.000	0.000	0.000
211	A	208	ALA	0	0.023	0.020	14.112	1.017	1.017	0.000	0.000	0.000	0.000
212	A	209	ALA	0	-0.004	0.006	11.658	0.924	0.924	0.000	0.000	0.000	0.000
213	A	210	LEU	0	0.026	0.021	12.526	0.771	0.771	0.000	0.000	0.000	0.000
214	A	211	ASN	0	-0.007	0.001	13.980	1.291	1.291	0.000	0.000	0.000	0.000
215	A	212	SER	0	-0.040	-0.026	16.697	1.128	1.128	0.000	0.000	0.000	0.000
216	A	213	LYS	1	0.929	0.963	13.403	19.555	19.555	0.000	0.000	0.000	0.000
217	A	214	SER	0	-0.017	-0.018	16.381	0.343	0.343	0.000	0.000	0.000	0.000
218	A	215	PHE	0	-0.081	-0.040	18.742	0.916	0.916	0.000	0.000	0.000	0.000
219	A	216	GLU	-1	-0.972	-0.983	17.565	-16.049	-16.049	0.000	0.000	0.000	0.000
220	A	217	GLU	-1	-0.897	-0.934	17.207	-17.226	-17.226	0.000	0.000	0.000	0.000
221	A	218	TYR	0	-0.004	-0.012	17.681	0.486	0.486	0.000	0.000	0.000	0.000
222	A	219	GLY	0	0.029	0.025	23.211	0.668	0.668	0.000	0.000	0.000	0.000
223	A	220	ASN	0	-0.051	-0.047	24.961	-0.398	-0.398	0.000	0.000	0.000	0.000
224	A	221	ALA	0	0.006	0.024	25.958	0.254	0.254	0.000	0.000	0.000	0.000
225	A	222	TYR	0	0.001	-0.027	25.599	-0.536	-0.536	0.000	0.000	0.000	0.000
226	A	223	CYS	0	-0.026	0.002	25.639	-0.242	-0.242	0.000	0.000	0.000	0.000
227	A	224	GLY	0	0.081	0.037	27.778	-0.174	-0.174	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.027	0.000	29.912	0.252	0.252	0.000	0.000	0.000	0.000
229	A	226	GLU	-1	-0.818	-0.914	33.100	-8.342	-8.342	0.000	0.000	0.000	0.000
230	A	227	ILE	0	0.013	0.023	32.911	0.148	0.148	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.705	-0.834	29.732	-10.438	-10.438	0.000	0.000	0.000	0.000
232	A	229	LYS	1	0.830	0.909	33.653	8.819	8.819	0.000	0.000	0.000	0.000
233	A	230	SER	0	-0.069	-0.045	36.847	0.226	0.226	0.000	0.000	0.000	0.000
234	A	231	LEU	0	0.044	0.027	32.607	0.213	0.213	0.000	0.000	0.000	0.000
235	A	232	ARG	1	0.855	0.920	30.012	10.060	10.060	0.000	0.000	0.000	0.000
236	A	233	LYS	1	0.833	0.932	36.609	7.696	7.696	0.000	0.000	0.000	0.000
237	A	234	VAL	0	-0.092	-0.044	38.735	0.235	0.235	0.000	0.000	0.000	0.000
238	A	235	ALA	0	-0.001	0.009	35.599	0.075	0.075	0.000	0.000	0.000	0.000
239	A	236	SER	-1	-0.913	-0.981	35.870	-8.749	-8.749	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)