FMO DATABASE

FMODB ID: K94Z3

Calculation Name: 3CUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A4T4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3741225.991781
FMO2-HF: Nuclear repulsion	3635782.535768
FMO2-HF: Total energy	-105443.456013
FMO2-MP2: Total energy	-105753.48648

3D Structure

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-11.943	-6.967	0.837	-2.222	-3.59	0.013

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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	6	ILE	0	0.069	0.028	2.864	-1.921	0.509	0.267	-1.121	-1.575	0.005
4	A	7	LYS	1	0.998	0.992	2.823	-8.557	-6.220	0.570	-1.035	-1.872	0.008
5	A	8	GLN	0	0.000	0.015	4.244	-1.561	-1.352	0.000	-0.066	-0.143	0.000
6	A	9	LEU	0	0.011	0.007	5.889	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	10	TYR	0	0.052	0.025	7.827	-0.287	-0.287	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.010	0.000	8.300	-0.342	-0.342	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.957	0.981	9.940	-0.340	-0.340	0.000	0.000	0.000	0.000
10	A	13	TRP	0	0.042	0.026	11.896	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.959	0.978	13.111	-0.692	-0.692	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.089	-0.056	14.305	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.041	-0.023	16.134	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.101	-0.006	17.476	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.005	-0.002	20.171	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.022	-0.005	19.794	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.974	0.996	23.546	-0.149	-0.149	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.042	0.017	26.825	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.838	-0.929	29.069	0.151	0.151	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.870	-0.953	24.321	0.173	0.173	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.037	-0.023	23.433	0.019	0.019	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.868	0.916	25.426	-0.148	-0.148	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.875	0.961	24.660	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	27	TRP	0	0.010	0.006	18.251	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	ASN	0	0.001	-0.018	23.832	0.033	0.033	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.850	-0.904	25.611	0.185	0.185	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.903	0.958	22.605	-0.231	-0.231	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.016	0.003	20.788	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.962	0.987	24.010	-0.188	-0.188	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.010	0.008	27.310	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.861	-0.945	22.918	0.265	0.265	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.027	0.026	23.272	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.024	-0.006	25.083	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.047	0.027	27.784	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.004	-0.022	24.779	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.002	0.014	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.026	-0.024	26.916	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.010	0.008	29.187	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.049	-0.024	24.070	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.883	-0.930	28.709	0.197	0.197	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.017	0.000	31.801	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	45	ASN	0	0.010	0.013	33.573	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.018	-0.010	34.303	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.003	0.007	35.603	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.017	-0.006	34.640	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	TYR	0	0.062	0.016	27.333	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.015	-0.004	33.295	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.004	-0.003	36.312	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.034	0.005	31.890	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.903	0.939	31.649	-0.137	-0.137	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.007	-0.014	34.406	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.051	0.060	36.313	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.053	-0.037	31.481	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.111	-0.057	32.447	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.029	-0.014	36.095	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.015	0.015	39.258	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.971	-0.980	40.925	0.083	0.083	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.043	-0.024	41.181	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.014	-0.005	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.002	-0.001	42.595	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.002	-0.003	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.023	0.022	41.820	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.036	-0.074	42.266	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.040	0.005	42.988	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	LYS	1	1.011	1.006	39.570	-0.113	-0.113	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.821	-0.827	38.733	0.118	0.118	0.000	0.000	0.000	0.000
67	A	70	TYR	0	0.002	-0.018	38.101	0.009	0.009	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.918	-0.961	38.975	0.115	0.115	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.840	-0.927	36.170	0.146	0.146	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.063	-0.006	32.424	0.017	0.017	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.930	0.960	34.230	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.008	0.008	35.859	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.009	-0.023	27.651	0.016	0.016	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.017	0.006	31.186	0.027	0.027	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.024	-0.002	32.054	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.072	0.028	31.776	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.051	-0.027	25.487	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.879	-0.945	28.518	0.241	0.241	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.014	0.012	30.731	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.011	0.000	24.534	0.006	0.006	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.842	0.921	25.692	-0.247	-0.247	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.021	-0.009	27.183	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.846	-0.923	28.712	0.216	0.216	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.020	-0.014	23.894	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.028	-0.026	25.507	0.025	0.025	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.835	-0.902	26.833	0.213	0.213	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.906	0.932	23.654	-0.321	-0.321	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.923	-0.943	26.936	0.208	0.208	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.792	0.914	29.662	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.032	0.023	28.679	0.022	0.022	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.015	-0.007	25.937	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.043	0.016	29.165	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.723	-0.847	32.470	0.166	0.166	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.000	-0.010	34.331	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	PHE	0	0.024	0.024	28.926	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.035	0.012	29.569	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.878	0.947	32.567	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.878	-0.946	35.905	0.139	0.139	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.023	0.015	29.084	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.025	-0.018	33.822	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.946	0.969	35.326	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.043	-0.023	35.408	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.069	-0.050	31.720	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.053	-0.016	35.405	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.016	0.007	38.112	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.043	-0.031	40.966	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.873	-0.938	43.287	0.105	0.105	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.042	-0.018	39.338	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	TRP	0	-0.004	0.000	45.838	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.864	0.918	44.272	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.009	-0.009	40.064	0.001	0.001	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.042	-0.021	38.446	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.958	-0.974	39.514	0.115	0.115	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.091	-0.088	35.426	0.006	0.006	0.000	0.000	0.000	0.000
115	A	133	LYN	0	-0.022	0.010	36.574	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	134	SER	0	0.012	0.006	40.243	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	135	ARG	1	0.805	0.887	39.885	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	136	PRO	0	0.020	-0.005	40.480	0.005	0.005	0.000	0.000	0.000	0.000
119	A	137	ASN	0	0.022	-0.005	35.419	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.002	0.005	36.396	0.005	0.005	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.007	-0.003	34.140	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.005	-0.011	36.299	0.002	0.002	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.035	-0.012	32.626	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.029	0.007	35.371	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	143	THR	0	0.011	-0.004	34.488	0.001	0.001	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.061	-0.026	37.345	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.909	-0.937	32.606	0.082	0.082	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.050	-0.033	35.093	0.007	0.007	0.000	0.000	0.000	0.000
129	A	147	PHE	0	0.007	0.019	28.532	0.001	0.001	0.000	0.000	0.000	0.000
130	A	148	SER	0	-0.029	-0.019	34.059	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	149	TYR	0	-0.018	-0.001	30.398	0.009	0.009	0.000	0.000	0.000	0.000
132	A	150	ALA	0	-0.006	0.004	33.968	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	151	SER	0	-0.007	0.007	35.596	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	152	PRO	0	0.001	-0.011	39.102	0.005	0.005	0.000	0.000	0.000	0.000
135	A	153	GLU	-1	-0.938	-0.967	41.172	0.094	0.094	0.000	0.000	0.000	0.000
136	A	154	GLU	-1	-0.850	-0.920	36.839	0.117	0.117	0.000	0.000	0.000	0.000
137	A	155	THR	0	-0.018	-0.015	35.657	0.010	0.010	0.000	0.000	0.000	0.000
138	A	156	PRO	0	-0.002	-0.014	36.020	0.010	0.010	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.018	0.024	37.052	0.005	0.005	0.000	0.000	0.000	0.000
140	A	158	PHE	0	0.016	-0.010	32.930	0.009	0.009	0.000	0.000	0.000	0.000
141	A	159	MET	0	-0.036	-0.012	31.301	0.019	0.019	0.000	0.000	0.000	0.000
142	A	160	THR	0	-0.004	-0.019	32.318	0.010	0.010	0.000	0.000	0.000	0.000
143	A	161	SER	0	0.000	0.005	31.405	0.005	0.005	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.030	0.003	26.128	0.016	0.016	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.029	-0.025	27.687	0.024	0.024	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.883	-0.937	28.822	0.191	0.191	0.000	0.000	0.000	0.000
147	A	165	TRP	0	-0.049	-0.030	21.206	0.012	0.012	0.000	0.000	0.000	0.000
148	A	166	TYR	0	-0.004	-0.022	21.683	0.018	0.018	0.000	0.000	0.000	0.000
149	A	167	ASN	0	0.013	-0.021	24.154	0.040	0.040	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.038	0.042	26.225	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.930	-0.986	20.692	0.363	0.363	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.097	-0.047	21.384	0.031	0.031	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.918	-0.940	22.637	0.260	0.260	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.818	0.913	21.610	-0.277	-0.277	0.000	0.000	0.000	0.000
155	A	173	GLY	0	-0.005	0.009	19.235	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	ILE	0	-0.054	-0.023	16.500	0.026	0.026	0.000	0.000	0.000	0.000
157	A	175	LEU	0	-0.003	0.002	14.889	0.076	0.076	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.028	-0.014	9.681	0.098	0.098	0.000	0.000	0.000	0.000
159	A	177	PRO	0	0.045	0.002	12.710	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.016	-0.010	10.213	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.857	-0.926	11.310	0.885	0.885	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.024	0.024	14.199	-0.096	-0.096	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.012	-0.009	16.302	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.006	-0.017	15.136	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	183	LEU	0	0.024	-0.002	17.256	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.008	0.005	19.703	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	185	HIS	0	0.019	0.020	20.320	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	186	TYR	0	-0.074	-0.055	20.800	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.939	0.978	22.704	-0.300	-0.300	0.000	0.000	0.000	0.000
170	A	188	TYR	0	0.010	-0.002	25.289	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	189	ILE	0	-0.044	-0.028	24.775	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	190	ARG	1	0.850	0.943	26.109	-0.197	-0.197	0.000	0.000	0.000	0.000
173	A	191	ILE	0	0.002	0.006	28.641	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	192	HIS	0	-0.087	-0.042	30.059	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	193	PRO	0	0.036	0.028	31.642	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	194	PHE	0	0.025	0.013	32.909	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.733	-0.823	36.106	0.105	0.105	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.857	-0.921	35.754	0.143	0.143	0.000	0.000	0.000	0.000
179	A	197	GLY	0	-0.001	-0.010	33.099	0.004	0.004	0.000	0.000	0.000	0.000
180	A	198	ASN	0	-0.019	-0.024	30.461	0.022	0.022	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.071	0.040	27.559	0.018	0.018	0.000	0.000	0.000	0.000
182	A	200	ARG	1	0.894	0.936	26.609	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.008	0.022	27.389	0.019	0.019	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.047	0.032	24.304	0.022	0.022	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.803	0.877	22.304	-0.242	-0.242	0.000	0.000	0.000	0.000
186	A	204	LEU	0	-0.020	-0.010	22.702	0.035	0.035	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.035	0.014	24.159	0.019	0.019	0.000	0.000	0.000	0.000
188	A	206	VAL	0	-0.020	0.000	17.815	0.031	0.031	0.000	0.000	0.000	0.000
189	A	207	ASN	0	0.015	-0.011	19.569	0.102	0.102	0.000	0.000	0.000	0.000
190	A	208	PHE	0	0.029	0.024	20.966	0.011	0.011	0.000	0.000	0.000	0.000
191	A	209	VAL	0	0.003	0.012	17.911	0.006	0.006	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.051	-0.033	14.638	0.040	0.040	0.000	0.000	0.000	0.000
193	A	211	HIS	0	-0.032	-0.022	17.848	0.051	0.051	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.844	0.945	20.635	-0.341	-0.341	0.000	0.000	0.000	0.000
195	A	213	TYR	0	-0.040	-0.019	17.074	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.046	-0.020	16.872	0.075	0.075	0.000	0.000	0.000	0.000
197	A	215	TYR	0	-0.054	-0.040	10.514	0.015	0.015	0.000	0.000	0.000	0.000
198	A	216	PRO	0	-0.052	-0.011	14.177	-0.084	-0.084	0.000	0.000	0.000	0.000
199	A	217	MET	0	0.023	0.020	16.250	0.058	0.058	0.000	0.000	0.000	0.000
200	A	218	ILE	0	-0.015	-0.007	14.667	0.014	0.014	0.000	0.000	0.000	0.000
201	A	219	VAL	0	-0.021	-0.015	17.817	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	220	ILE	0	0.008	0.016	18.657	0.018	0.018	0.000	0.000	0.000	0.000
203	A	221	HIS	0	-0.003	-0.010	19.182	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	222	SER	0	0.010	-0.005	22.359	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	223	GLU	-1	-0.940	-0.973	24.276	0.165	0.165	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.838	-0.886	19.135	0.296	0.296	0.000	0.000	0.000	0.000
207	A	225	LYS	1	0.921	0.962	22.243	-0.153	-0.153	0.000	0.000	0.000	0.000
208	A	226	SER	0	-0.016	-0.011	24.562	0.011	0.011	0.000	0.000	0.000	0.000
209	A	227	ASN	0	0.018	0.021	17.554	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.039	-0.034	20.168	0.005	0.005	0.000	0.000	0.000	0.000
211	A	229	LEU	0	0.019	-0.009	21.232	0.008	0.008	0.000	0.000	0.000	0.000
212	A	230	ASN	0	-0.020	-0.003	22.063	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.008	0.007	16.297	0.000	0.000	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.035	-0.035	20.022	0.005	0.005	0.000	0.000	0.000	0.000
215	A	233	HIS	0	0.047	0.038	22.195	0.000	0.000	0.000	0.000	0.000	0.000
216	A	234	GLN	0	-0.058	-0.025	19.153	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	CYS	0	-0.062	-0.006	19.607	0.007	0.007	0.000	0.000	0.000	0.000
218	A	236	ASP	-1	-0.823	-0.902	21.983	0.187	0.187	0.000	0.000	0.000	0.000
219	A	237	VAL	0	-0.088	-0.045	25.414	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	238	GLU	-1	-0.989	-0.974	21.217	0.106	0.106	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.027	-0.009	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.044	0.032	25.603	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.008	-0.025	29.289	0.009	0.009	0.000	0.000	0.000	0.000
224	A	242	THR	0	-0.072	-0.018	31.530	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.073	0.020	31.672	0.010	0.010	0.000	0.000	0.000	0.000
226	A	244	SER	0	0.013	0.001	31.720	0.012	0.012	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.852	-0.910	29.096	0.131	0.131	0.000	0.000	0.000	0.000
228	A	246	GLY	0	0.003	-0.003	26.960	0.014	0.014	0.000	0.000	0.000	0.000
229	A	247	ALA	0	-0.012	-0.008	26.450	0.023	0.023	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.106	-0.067	27.019	0.018	0.018	0.000	0.000	0.000	0.000
231	A	249	ALA	0	0.041	0.042	22.990	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	THR	0	-0.028	-0.019	21.040	0.035	0.035	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.024	-0.010	13.964	0.006	0.006	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.046	-0.042	16.337	0.086	0.086	0.000	0.000	0.000	0.000
235	A	253	ASP	-1	-0.750	-0.858	17.518	0.185	0.185	0.000	0.000	0.000	0.000
236	A	254	ILE	0	-0.009	-0.013	16.918	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	LEU	0	0.028	0.014	11.792	0.071	0.071	0.000	0.000	0.000	0.000
238	A	256	PRO	0	0.032	0.002	13.293	0.115	0.115	0.000	0.000	0.000	0.000
239	A	257	PHE	0	0.043	0.008	14.475	0.065	0.065	0.000	0.000	0.000	0.000
240	A	258	VAL	0	0.016	0.012	10.881	0.083	0.083	0.000	0.000	0.000	0.000
241	A	259	ASN	0	-0.010	-0.004	9.513	0.383	0.383	0.000	0.000	0.000	0.000
242	A	260	TYR	0	-0.055	-0.046	10.690	0.163	0.163	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.054	0.054	13.206	0.040	0.040	0.000	0.000	0.000	0.000
244	A	262	SER	0	-0.021	-0.017	7.726	0.203	0.203	0.000	0.000	0.000	0.000
245	A	263	SER	0	-0.080	-0.059	9.437	0.137	0.137	0.000	0.000	0.000	0.000
246	A	264	CYS	0	0.010	0.004	10.610	-0.102	-0.102	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.018	0.006	10.135	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	266	ILE	0	-0.018	-0.013	6.191	0.034	0.034	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.922	0.983	10.019	-0.568	-0.568	0.000	0.000	0.000	0.000
250	A	268	SER	0	-0.019	-0.029	13.615	-0.094	-0.094	0.000	0.000	0.000	0.000
251	A	269	LEU	0	-0.013	-0.004	9.512	-0.086	-0.086	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.042	-0.019	11.767	-0.136	-0.136	0.000	0.000	0.000	0.000
253	A	271	LEU	0	0.000	-0.009	13.829	-0.100	-0.100	0.000	0.000	0.000	0.000
254	A	272	ALA	0	0.010	0.020	16.353	-0.062	-0.062	0.000	0.000	0.000	0.000
255	A	273	ILE	0	-0.040	-0.030	12.154	-0.074	-0.074	0.000	0.000	0.000	0.000
256	A	274	LYS	1	0.872	0.945	16.542	-0.212	-0.212	0.000	0.000	0.000	0.000
257	A	275	ALA	0	0.006	0.000	18.951	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	276	ALA	0	0.018	0.007	19.092	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	277	LYS	1	0.857	0.937	15.889	-0.153	-0.153	0.000	0.000	0.000	0.000
260	A	278	GLY	0	0.018	0.021	21.555	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.933	-0.959	20.592	0.109	0.109	0.000	0.000	0.000	0.000
262	A	280	SER	0	-0.025	-0.026	24.078	0.023	0.023	0.000	0.000	0.000	0.000
263	A	281	ILE	0	-0.007	-0.013	21.388	0.010	0.010	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.868	-0.927	23.753	0.176	0.176	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)