FMO DATABASE

FMODB ID: 1YQ5Z

Calculation Name: 1C3P-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C3P

Chain ID: A

ChEMBL ID:

UniProt ID: O67135

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6727726.974082
FMO2-HF: Nuclear repulsion	6580239.55872
FMO2-HF: Total energy	-147487.415362
FMO2-MP2: Total energy	-147922.177246

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:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-464.075	-460.908	31.69	-16.907	-17.947	-0.182

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.691 / q_NPA : 1.850

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	4	VAL	0	0.061	0.026	3.176	-14.910	-12.304	0.143	-1.108	-1.641	-0.002
116	A	117	PHE	0	0.008	0.019	4.439	-8.007	-7.848	-0.001	-0.005	-0.152	0.000
119	A	120	GLY	0	0.000	0.011	4.511	-4.927	-4.707	-0.001	-0.063	-0.156	0.000
120	A	121	ASN	0	-0.109	-0.060	2.186	-51.518	-46.655	6.863	-6.215	-5.512	-0.049
121	A	122	VAL	0	0.056	0.031	2.039	-3.648	-9.690	11.992	-1.612	-4.337	-0.022
122	A	123	ALA	0	-0.002	-0.001	4.445	7.018	7.128	0.000	-0.043	-0.065	0.000
282	A	283	ARG	1	0.776	0.878	4.509	69.232	69.285	-0.001	0.000	-0.052	0.000
287	A	288	GLU	-1	-0.835	-0.908	1.879	-148.618	-147.627	12.697	-7.818	-5.870	-0.109
288	A	289	GLY	0	0.053	0.026	4.664	4.527	4.589	-0.001	-0.010	-0.051	0.000
290	A	291	TYR	0	0.051	0.018	3.817	9.656	9.801	-0.001	-0.033	-0.111	0.000
4	A	5	LYS	1	0.833	0.923	5.582	65.286	65.286	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.036	0.025	8.723	-0.339	-0.339	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.036	-0.002	11.290	1.541	1.541	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.065	0.012	14.239	1.275	1.275	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.053	-0.043	17.912	0.156	0.156	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.074	0.022	21.198	0.332	0.332	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.781	-0.857	24.425	-23.928	-23.928	0.000	0.000	0.000	0.000
11	A	12	TYR	0	0.036	0.016	20.105	1.340	1.340	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.077	-0.016	25.837	0.639	0.639	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.887	0.922	28.184	19.612	19.612	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.028	-0.013	27.292	0.583	0.583	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.881	0.964	29.292	19.598	19.598	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.004	-0.008	28.071	0.246	0.246	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.008	-0.012	32.862	0.201	0.201	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.963	0.959	36.561	14.997	14.997	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.019	-0.004	37.381	0.041	0.041	0.000	0.000	0.000	0.000
20	A	21	HIS	0	-0.002	0.025	30.990	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.053	0.029	30.725	-0.172	-0.172	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.000	0.000	26.481	-0.600	-0.600	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.942	0.997	29.968	16.884	16.884	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.034	0.020	27.285	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.051	-0.021	27.034	-0.488	-0.488	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.864	0.923	22.222	25.164	25.164	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.060	0.037	18.893	-0.427	-0.427	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.015	-0.013	20.885	-0.644	-0.644	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.021	0.002	23.470	0.388	0.388	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.080	0.037	16.217	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.050	-0.024	17.442	-1.091	-1.091	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.964	0.974	20.003	22.295	22.295	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.037	0.016	20.574	0.625	0.625	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.891	0.955	14.882	35.562	35.562	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.922	-0.947	19.522	-26.845	-26.845	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.037	-0.028	21.522	0.536	0.536	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.038	0.000	20.775	1.365	1.365	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.060	-0.026	20.466	0.245	0.245	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.036	-0.022	16.321	-0.863	-0.863	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.059	-0.033	13.422	-2.296	-2.296	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.810	-0.888	13.932	-35.648	-35.648	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.919	-0.973	14.749	-31.923	-31.923	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.911	0.951	12.219	34.615	34.615	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.758	-0.865	9.931	-53.222	-53.222	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.032	-0.004	11.431	-1.800	-1.800	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.040	-0.018	10.774	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.867	0.919	14.174	27.784	27.784	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.013	-0.010	17.591	-0.409	-0.409	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.752	0.838	17.389	33.850	33.850	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.004	-0.011	20.634	-0.390	-0.390	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.006	0.007	22.350	-0.794	-0.794	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.036	-0.035	23.345	1.434	1.434	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.914	0.942	25.651	18.995	18.995	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.913	-0.955	25.906	-23.485	-23.485	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.740	-0.840	20.344	-29.782	-29.782	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.005	-0.003	23.872	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.047	-0.018	25.984	0.329	0.329	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.041	0.001	21.223	0.281	0.281	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.021	0.024	24.167	0.048	0.048	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.012	0.023	26.152	0.041	0.041	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.014	0.001	29.178	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.836	-0.941	32.825	-17.849	-17.849	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.830	-0.855	34.540	-16.665	-16.665	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.018	-0.012	30.317	0.627	0.627	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.033	0.012	28.912	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.009	-0.019	32.831	-0.427	-0.427	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.024	-0.020	36.039	0.476	0.476	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.053	-0.016	30.772	0.254	0.254	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.047	-0.020	32.929	0.026	0.026	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.815	-0.877	35.204	-15.086	-15.086	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.004	-0.012	37.453	0.293	0.293	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.733	-0.837	32.573	-19.384	-19.384	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.826	0.892	36.930	15.864	15.864	0.000	0.000	0.000	0.000
74	A	75	CYS	0	-0.106	-0.054	38.712	0.316	0.316	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.002	0.007	38.911	0.146	0.146	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.054	-0.019	41.210	0.304	0.304	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.047	0.017	41.091	-0.441	-0.441	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.004	-0.001	41.102	0.395	0.395	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.983	0.989	43.990	12.732	12.732	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.041	0.022	45.245	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.004	-0.014	40.145	-0.251	-0.251	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.912	0.978	39.771	14.814	14.814	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.873	-0.948	41.112	-14.095	-14.095	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.903	0.964	39.561	14.939	14.939	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.026	-0.057	36.403	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.025	-0.001	35.137	0.046	0.046	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.018	0.013	34.501	-0.218	-0.218	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.001	-0.014	37.875	0.494	0.494	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.040	-0.015	39.272	0.407	0.407	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.010	-0.024	36.934	-0.235	-0.235	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.781	-0.876	33.632	-17.887	-17.887	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.001	-0.007	32.604	-1.096	-1.096	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.031	-0.006	34.461	0.365	0.365	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.051	0.032	35.708	-0.452	-0.452	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.007	-0.017	33.600	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.028	0.013	32.860	-0.275	-0.275	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.032	0.020	29.205	-0.722	-0.722	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.070	0.017	29.194	-0.505	-0.505	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.041	0.009	30.004	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.026	-0.042	28.544	-1.007	-1.007	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.023	-0.018	26.690	-0.930	-0.930	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.044	0.001	24.945	-1.221	-1.221	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.024	0.011	24.036	-1.120	-1.120	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.073	-0.019	22.376	-1.116	-1.116	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.035	0.029	20.542	-1.608	-1.608	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.007	-0.022	19.237	-1.636	-1.636	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.014	0.004	18.951	-1.271	-1.271	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.017	-0.015	16.725	-1.888	-1.888	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.012	-0.010	14.796	-3.256	-3.256	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.008	0.012	14.264	-2.131	-2.131	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.013	-0.004	13.744	-1.466	-1.466	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.001	-0.014	10.822	-3.975	-3.975	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.020	0.028	9.481	-5.557	-5.557	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.899	-0.942	10.647	-41.544	-41.544	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.886	-0.946	7.153	-64.256	-64.256	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.018	0.005	6.901	-4.582	-4.582	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.791	0.900	6.601	54.650	54.650	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.036	0.025	8.035	0.038	0.038	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.009	-0.002	10.576	2.700	2.700	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.002	0.006	14.111	1.627	1.627	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.027	-0.018	16.531	1.911	1.911	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.006	-0.006	16.714	1.372	1.372	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.043	0.018	17.765	0.479	0.479	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.073	-0.035	18.815	0.948	0.948	0.000	0.000	0.000	0.000
130	A	131	HIS	1	0.803	0.862	21.190	25.909	25.909	0.000	0.000	0.000	0.000
131	A	132	HIS	0	0.026	0.007	23.026	0.061	0.061	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.051	0.008	26.515	0.690	0.690	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.086	0.046	27.342	-0.538	-0.538	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.891	0.943	28.431	20.798	20.798	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.020	-0.048	30.283	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.864	0.919	32.218	17.099	17.099	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.003	0.030	31.434	-0.594	-0.594	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.005	-0.038	29.933	1.212	1.212	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.091	0.056	29.728	-0.697	-0.697	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.032	-0.024	28.663	-0.693	-0.693	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.085	0.003	26.048	-0.762	-0.762	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.012	-0.019	28.041	0.531	0.531	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.021	0.011	24.287	0.422	0.422	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.025	0.011	22.630	-1.790	-1.790	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.007	0.011	18.523	-1.990	-1.990	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.017	0.018	17.723	-1.237	-1.237	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.069	0.041	18.573	-0.932	-0.932	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.032	-0.018	20.173	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.004	-0.011	16.562	-0.407	-0.407	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.029	0.022	16.595	-1.464	-1.464	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.771	-0.891	18.050	-25.361	-25.361	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.084	-0.033	15.278	-0.232	-0.232	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.010	-0.008	12.688	-0.334	-0.334	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.872	0.926	16.826	25.114	25.114	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.897	0.957	20.228	25.482	25.482	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.851	0.932	16.067	34.616	34.616	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.003	0.011	18.412	-0.759	-0.759	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.056	-0.025	12.444	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.890	0.917	17.765	28.360	28.360	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.880	0.940	17.132	33.171	33.171	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.028	0.000	14.846	-2.402	-2.402	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.030	0.027	13.889	1.540	1.540	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.055	-0.067	14.452	-2.930	-2.930	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.051	0.028	13.009	1.278	1.278	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.780	-0.879	15.973	-29.216	-29.216	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.024	0.011	15.064	0.729	0.729	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.766	-0.881	18.774	-24.609	-24.609	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.015	-0.004	21.427	0.565	0.565	0.000	0.000	0.000	0.000
169	A	170	HIS	1	0.786	0.899	24.608	22.663	22.663	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.072	0.047	24.613	-0.479	-0.479	0.000	0.000	0.000	0.000
171	A	172	CYS	0	-0.026	-0.001	22.366	0.137	0.137	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.721	-0.860	24.429	-20.671	-20.671	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.000	0.006	26.922	0.280	0.280	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.077	-0.052	20.584	-0.164	-0.164	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.010	0.005	23.969	-0.552	-0.552	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.932	-0.985	26.157	-18.833	-18.833	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.086	-0.048	24.473	0.296	0.296	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.030	-0.027	21.615	-0.495	-0.495	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.038	0.047	25.542	-0.179	-0.179	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.907	-0.954	28.486	-19.743	-19.743	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.064	-0.027	24.765	0.210	0.210	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.859	-0.931	25.485	-22.748	-22.748	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.028	-0.014	22.063	-1.020	-1.020	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.070	-0.039	19.185	-1.682	-1.682	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.060	0.051	19.034	0.891	0.891	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.031	-0.022	19.037	-1.817	-1.817	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.032	0.024	17.694	0.960	0.960	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.015	-0.034	19.645	-1.283	-1.283	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.013	0.002	20.223	0.961	0.961	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.016	0.003	22.821	-1.035	-1.035	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.028	-0.026	25.585	1.037	1.037	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.018	0.008	29.060	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.024	0.030	31.206	0.279	0.279	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.895	-0.945	33.542	-15.400	-15.400	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.116	-0.080	31.270	0.397	0.397	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.020	-0.003	31.290	0.028	0.028	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.000	0.033	29.973	0.031	0.031	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.013	-0.008	29.321	-0.612	-0.612	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.033	-0.014	32.298	0.479	0.479	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.929	-0.973	35.114	-16.289	-16.289	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.807	0.907	31.053	17.803	17.803	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.061	0.014	29.157	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.020	-0.019	29.981	-0.260	-0.260	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.015	0.002	29.292	-0.435	-0.435	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.874	-0.953	31.125	-17.391	-17.391	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.813	-0.868	30.683	-18.587	-18.587	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.016	0.020	28.428	-0.719	-0.719	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.039	0.016	29.203	-0.323	-0.323	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-1.000	-1.014	30.012	-16.562	-16.562	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.020	-0.021	31.288	-0.404	-0.404	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.873	0.932	29.495	19.166	19.166	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.067	0.042	27.289	-0.358	-0.358	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.883	0.951	28.062	16.771	16.771	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.014	0.006	28.298	0.297	0.297	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.017	-0.007	23.094	-0.870	-0.870	0.000	0.000	0.000	0.000
216	A	217	ASN	0	-0.046	-0.033	23.558	-1.667	-1.667	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.035	0.008	23.147	0.669	0.669	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.008	-0.007	23.818	-1.656	-1.656	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.020	-0.002	23.761	0.590	0.590	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.004	0.014	26.286	-0.319	-0.319	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.008	0.000	25.011	0.409	0.409	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.055	0.027	29.371	0.200	0.200	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.861	0.927	31.333	15.525	15.525	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.002	-0.006	32.862	0.228	0.228	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.039	0.003	25.976	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.057	0.019	28.418	-0.840	-0.840	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.670	-0.842	24.014	-23.895	-23.895	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.017	-0.006	23.923	-0.648	-0.648	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.766	-0.850	25.656	-18.968	-18.968	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.038	0.015	19.110	-0.243	-0.243	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.032	-0.014	18.887	-0.885	-0.885	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.062	0.034	21.400	-0.423	-0.423	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.010	-0.002	23.740	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.015	0.019	15.867	-0.361	-0.361	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.952	-0.998	18.825	-27.280	-27.280	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.934	0.975	19.852	21.012	21.012	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.008	-0.016	20.981	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.026	-0.023	15.091	-0.572	-0.572	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.974	-0.975	18.601	-25.191	-25.191	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.043	0.013	20.898	-0.135	-0.135	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.052	-0.019	17.662	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.854	0.925	14.844	33.801	33.801	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.921	-0.942	19.091	-22.914	-22.914	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.048	-0.012	21.937	0.920	0.920	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.037	-0.021	17.151	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.879	-0.926	16.738	-29.704	-29.704	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.064	-0.032	13.138	0.154	0.154	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.859	-0.916	13.610	-34.067	-34.067	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.042	-0.030	9.458	-3.803	-3.803	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.002	-0.011	7.328	4.463	4.463	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.041	-0.020	9.914	-4.343	-4.343	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.032	0.016	10.224	1.778	1.778	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.096	-0.016	12.665	-2.028	-2.028	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.027	0.011	11.268	0.042	0.042	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.029	0.017	15.939	0.167	0.167	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.035	-0.031	18.958	-0.055	-0.055	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.782	-0.904	21.204	-23.235	-23.235	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.008	0.008	21.234	1.057	1.057	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.021	-0.011	21.394	0.130	0.130	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.024	0.018	25.176	0.548	0.548	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.787	-0.850	27.339	-20.584	-20.584	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.817	-0.909	26.802	-21.123	-21.123	0.000	0.000	0.000	0.000
263	A	264	TYR	0	0.059	0.030	28.919	0.016	0.016	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.069	-0.035	29.455	0.570	0.570	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.011	-0.007	27.634	-0.102	-0.102	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.892	0.955	29.771	17.932	17.932	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.016	-0.002	25.160	0.211	0.211	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.009	-0.009	28.606	0.039	0.039	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.030	0.032	22.616	0.021	0.021	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.029	-0.037	23.264	-0.137	-0.137	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.017	-0.037	20.495	-0.952	-0.952	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.037	-0.020	18.800	-1.807	-1.807	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.021	0.018	18.541	-1.310	-1.310	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.007	0.005	16.322	-1.287	-1.287	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.024	-0.008	13.245	-1.465	-1.465	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.963	0.969	13.811	27.359	27.359	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.006	0.016	14.913	-1.018	-1.018	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.013	-0.002	7.540	-1.621	-1.621	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.034	-0.038	10.191	-5.583	-5.583	0.000	0.000	0.000	0.000
280	A	281	ILE	0	0.055	0.036	11.027	-1.883	-1.883	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.006	0.000	10.435	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.977	-0.990	8.726	-40.430	-40.430	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.062	-0.018	11.310	1.177	1.177	0.000	0.000	0.000	0.000
285	A	286	PHE	0	0.036	0.000	10.957	1.274	1.274	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.018	0.035	7.101	-2.204	-2.204	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.089	-0.045	5.941	-6.532	-6.532	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.040	-0.034	9.913	0.745	0.745	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.049	0.017	13.685	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.059	0.023	16.637	-0.302	-0.302	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.024	0.033	19.893	0.505	0.505	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.015	-0.005	21.951	-1.139	-1.139	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.080	-0.066	24.165	-0.361	-0.361	0.000	0.000	0.000	0.000
297	A	298	HIS	0	0.039	0.023	27.097	-0.244	-0.244	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.014	-0.009	26.010	-1.055	-1.055	0.000	0.000	0.000	0.000
299	A	300	TYR	0	-0.011	-0.026	25.338	-0.854	-0.854	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.041	0.029	24.483	-0.667	-0.667	0.000	0.000	0.000	0.000
301	A	302	LEU	0	0.001	0.012	21.134	-1.116	-1.116	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.023	-0.015	20.340	-1.543	-1.543	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.798	0.899	20.214	22.314	22.314	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.056	0.034	18.782	-1.498	-1.498	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.018	-0.042	15.695	-1.766	-1.766	0.000	0.000	0.000	0.000
306	A	307	THR	0	-0.040	-0.029	14.940	-2.684	-2.684	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.015	0.003	15.032	-1.578	-1.578	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.014	0.019	10.588	-1.976	-1.976	0.000	0.000	0.000	0.000
309	A	310	TRP	0	-0.024	-0.021	9.076	-4.870	-4.870	0.000	0.000	0.000	0.000
310	A	311	CYS	0	-0.070	-0.037	10.668	-2.078	-2.078	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.804	-0.889	9.139	-53.182	-53.182	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.036	-0.006	5.087	-5.607	-5.607	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.103	-0.061	6.139	-6.556	-6.556	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.006	0.019	8.698	-0.534	-0.534	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.773	0.874	9.350	45.321	45.321	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.886	-0.952	13.176	-36.981	-36.981	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.035	-0.016	15.758	0.771	0.771	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.052	-0.015	17.879	1.360	1.360	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.921	-0.972	21.442	-22.512	-22.512	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.973	0.998	24.083	23.080	23.080	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.061	0.020	24.022	-0.991	-0.991	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.019	-0.031	26.106	0.828	0.828	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.014	0.005	27.917	-0.115	-0.115	0.000	0.000	0.000	0.000
324	A	325	LYS	1	1.010	1.018	27.004	22.459	22.459	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.037	0.018	25.186	0.021	0.021	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.796	0.886	27.058	19.973	19.973	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.944	-0.986	30.067	-17.992	-17.992	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.038	-0.003	25.510	0.222	0.222	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.005	0.012	25.786	0.116	0.116	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.950	0.972	29.606	17.547	17.547	0.000	0.000	0.000	0.000
331	A	332	SER	0	-0.108	-0.053	31.218	0.459	0.459	0.000	0.000	0.000	0.000
332	A	333	ILE	0	-0.058	-0.027	28.160	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.916	-0.950	32.688	-17.295	-17.295	0.000	0.000	0.000	0.000
334	A	335	PHE	0	-0.096	-0.064	31.599	-0.188	-0.188	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.950	-0.975	34.117	-15.190	-15.190	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.806	-0.900	33.700	-18.700	-18.700	0.000	0.000	0.000	0.000
337	A	338	PHE	0	-0.055	-0.033	35.550	0.371	0.371	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.931	-0.963	37.270	-14.799	-14.799	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.915	-0.968	39.128	-14.288	-14.288	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-1.004	-1.008	40.497	-14.181	-14.181	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.021	-0.003	35.587	0.014	0.014	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.787	-0.868	37.148	-16.643	-16.643	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.901	0.946	31.879	17.946	17.946	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.088	-0.058	32.202	-0.804	-0.804	0.000	0.000	0.000	0.000
345	A	346	TYR	0	0.001	-0.033	29.497	-0.357	-0.357	0.000	0.000	0.000	0.000
346	A	347	MET	0	-0.041	-0.002	27.783	-0.845	-0.845	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.027	-0.017	27.730	-0.847	-0.847	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.857	-0.921	29.293	-19.230	-19.230	0.000	0.000	0.000	0.000
349	A	350	THR	0	-0.059	-0.024	25.458	-0.060	-0.060	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.009	0.014	19.494	0.016	0.016	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.959	0.971	19.520	27.450	27.450	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.760	-0.862	22.872	-23.259	-23.259	0.000	0.000	0.000	0.000
353	A	354	PRO	0	-0.006	-0.011	24.642	-0.751	-0.751	0.000	0.000	0.000	0.000
354	A	355	TRP	0	-0.006	-0.016	20.138	-0.142	-0.142	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.758	0.848	26.214	22.286	22.286	0.000	0.000	0.000	0.000
356	A	357	GLY	0	0.012	0.017	27.831	-0.171	-0.171	0.000	0.000	0.000	0.000
357	A	358	GLY	0	-0.013	-0.018	28.440	0.658	0.658	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.953	-0.966	30.516	-16.610	-16.610	0.000	0.000	0.000	0.000
359	A	360	VAL	0	-0.030	-0.014	28.166	-0.208	-0.208	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.747	0.836	31.141	18.047	18.047	0.000	0.000	0.000	0.000
361	A	362	LYS	0	0.037	0.012	33.054	-0.545	-0.545	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.808	-0.902	34.031	-16.857	-16.857	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.002	0.011	28.127	-0.260	-0.260	0.000	0.000	0.000	0.000
364	A	365	LYS	1	0.898	0.959	29.908	17.176	17.176	0.000	0.000	0.000	0.000
365	A	366	ASP	-1	-0.851	-0.933	31.703	-16.465	-16.465	0.000	0.000	0.000	0.000
366	A	367	THR	0	-0.079	-0.055	29.074	0.058	0.058	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.034	-0.029	24.644	-0.301	-0.301	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.974	-0.980	28.719	-17.783	-17.783	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.904	0.941	31.502	16.269	16.269	0.000	0.000	0.000	0.000
370	A	371	ALA	0	-0.016	-0.002	27.301	0.056	0.056	0.000	0.000	0.000	0.000
371	A	372	LYS	0	-0.085	-0.035	25.163	-0.683	-0.683	0.000	0.000	0.000	0.000
372	A	373	ALA	-1	-0.977	-0.966	29.208	-18.106	-18.106	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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