FMO DATABASE

FMODB ID: JLRJ9

Calculation Name: 5IP1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IP1

Chain ID: A

ChEMBL ID:

UniProt ID: F4ZD19

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2951271.769226
FMO2-HF: Nuclear repulsion	2853894.959323
FMO2-HF: Total energy	-97376.809902
FMO2-MP2: Total energy	-97657.822565

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-1.289	1.433	-0.016	-1.317	-1.389	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.018

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	0.010	0.013	3.822	-1.918	0.398	-0.014	-1.278	-1.024	0.006
4	A	5	LYS	1	0.972	0.991	6.283	0.920	0.920	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.004	0.011	9.889	-0.139	-0.139	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.046	-0.052	12.646	0.085	0.085	0.000	0.000	0.000	0.000
7	A	8	LYS	1	1.005	0.998	14.462	0.259	0.259	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.844	-0.928	14.278	-0.500	-0.500	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.007	-0.017	10.028	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.008	0.008	11.423	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.003	0.000	13.947	0.021	0.021	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.016	0.018	10.950	0.049	0.049	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.012	-0.008	9.486	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.039	-0.014	11.803	0.076	0.076	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.069	-0.048	14.851	0.063	0.063	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.046	-0.016	11.194	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.041	0.019	12.398	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.897	0.952	6.321	0.963	0.963	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.869	-0.924	5.326	-0.642	-0.642	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.045	-0.030	4.434	-1.534	-1.390	-0.001	-0.018	-0.125	0.000
21	A	22	GLU	-1	-0.817	-0.893	4.558	1.246	1.508	-0.001	-0.021	-0.240	0.000
22	A	23	PHE	0	-0.017	-0.024	6.055	-0.551	-0.551	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.932	-0.970	7.492	0.246	0.246	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.892	-0.946	8.503	0.015	0.015	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.117	-0.060	11.558	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.071	0.036	13.482	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.018	-0.016	17.339	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.019	-0.003	17.770	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.045	-0.015	21.322	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.019	0.027	20.927	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.047	-0.028	23.030	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.073	0.031	26.089	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.009	-0.017	29.281	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.902	0.959	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.019	0.002	31.595	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.050	0.017	31.799	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.035	-0.025	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.016	-0.012	37.033	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.917	-0.936	34.108	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.088	-0.057	35.220	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.000	-0.001	39.050	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.811	-0.911	41.810	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.019	0.009	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.029	-0.035	40.643	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.876	0.937	44.132	0.022	0.022	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.861	0.939	44.480	0.041	0.041	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.059	-0.013	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.070	0.036	48.901	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.123	0.062	50.384	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.051	0.015	51.155	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.019	0.014	49.298	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.049	-0.014	46.814	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.023	0.012	46.861	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.014	-0.022	48.866	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.002	-0.001	39.567	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.021	-0.016	43.923	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.877	0.952	44.988	0.031	0.031	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.057	-0.028	45.987	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.889	0.932	36.051	0.051	0.051	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.040	-0.004	39.678	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.005	-0.005	40.490	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.042	0.032	41.026	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.065	-0.018	33.941	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.922	0.949	37.109	0.067	0.067	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.040	0.029	38.189	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.015	-0.005	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.871	0.935	31.456	0.096	0.096	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.006	0.001	33.972	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.010	0.007	34.790	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.823	-0.912	32.205	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.020	0.014	34.888	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.041	0.021	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.032	-0.015	37.855	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.027	0.016	41.037	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.971	0.970	39.699	0.041	0.041	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.003	0.015	35.910	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.005	-0.013	33.564	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.085	-0.049	32.614	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.922	0.955	27.403	0.118	0.118	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.888	0.948	29.671	0.138	0.138	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.069	-0.051	25.652	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.064	0.043	23.449	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.915	-0.957	20.616	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.942	0.964	16.484	0.244	0.244	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.071	-0.025	21.242	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.076	0.047	23.600	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.006	-0.019	25.172	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.088	0.030	27.337	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.829	-0.876	26.907	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	91	MET	0	0.020	0.042	29.968	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.020	-0.006	28.639	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.084	0.025	31.943	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.941	0.954	30.541	0.071	0.071	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.839	0.936	26.730	0.077	0.077	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.078	0.038	34.060	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.786	-0.883	37.022	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.017	-0.024	35.445	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.023	0.020	37.220	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.019	0.000	39.584	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.795	0.884	39.878	0.041	0.041	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.020	0.006	39.246	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.853	0.905	42.448	0.029	0.029	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.028	-0.026	45.261	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.025	0.012	44.758	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.851	-0.889	45.656	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.818	-0.900	48.474	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.079	-0.049	50.201	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.009	0.006	52.606	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.008	0.007	54.214	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.044	0.004	56.740	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.836	-0.896	59.575	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.051	-0.050	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.026	-0.007	54.254	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.027	0.003	55.944	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.019	0.014	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.005	-0.001	51.120	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.899	0.960	53.978	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.013	-0.022	55.736	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.911	0.946	53.824	0.024	0.024	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.031	-0.013	48.181	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.048	0.034	52.242	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.028	-0.011	54.493	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.037	-0.017	47.845	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.065	0.026	47.148	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.014	-0.020	42.604	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.006	0.009	46.944	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.004	-0.001	49.732	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.001	0.019	47.331	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.022	-0.011	41.876	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.055	0.058	48.624	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.040	-0.030	48.680	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.072	0.044	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.047	-0.003	52.182	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.879	-0.930	55.447	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.728	-0.872	54.414	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.020	-0.020	53.689	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.773	0.866	50.228	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.017	-0.025	49.799	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.008	-0.004	50.579	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.886	0.934	47.046	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.027	0.012	45.022	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.013	0.012	45.719	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.036	-0.011	44.676	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.015	0.003	38.852	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.022	0.030	41.351	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.022	-0.009	39.944	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.031	-0.009	38.537	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.034	-0.025	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.085	0.038	34.975	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.004	-0.001	29.949	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.056	-0.016	29.549	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.048	0.015	32.576	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.019	0.029	33.743	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.013	-0.014	32.106	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.007	-0.003	34.158	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.754	-0.872	37.468	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.080	-0.036	39.910	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.026	0.000	39.282	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.770	-0.857	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.019	-0.005	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.011	0.010	41.486	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.019	-0.028	36.955	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.007	-0.008	36.051	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.014	0.005	38.096	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.008	0.008	40.684	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.011	-0.008	35.867	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.011	-0.002	37.979	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.001	0.005	39.216	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.016	-0.002	37.841	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.844	-0.916	36.321	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.014	0.000	38.199	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.906	0.943	41.444	0.014	0.014	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.042	0.023	38.694	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.919	0.964	40.796	0.026	0.026	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.766	-0.878	42.681	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.025	0.000	42.506	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.079	-0.039	42.905	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.028	-0.002	36.692	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.797	-0.900	35.842	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.032	0.011	33.794	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.933	0.972	31.252	0.060	0.060	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.819	0.900	30.811	0.064	0.064	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.084	-0.049	31.952	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.793	-0.881	28.551	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.007	-0.023	31.115	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.868	0.929	30.718	0.010	0.010	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.812	-0.894	25.146	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.016	-0.007	28.894	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.033	0.014	31.188	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.057	0.034	28.993	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.792	0.888	24.994	0.060	0.060	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.006	0.003	28.624	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.006	-0.002	31.002	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.033	-0.024	24.877	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.028	-0.001	28.271	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.039	-0.017	29.859	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.964	0.977	27.233	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.026	-0.031	27.210	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.723	0.875	29.125	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.017	-0.003	32.041	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.009	-0.013	33.805	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.893	-0.940	36.378	0.030	0.030	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.076	-0.052	37.304	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.087	0.047	41.344	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.859	-0.949	44.624	0.014	0.014	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.824	-0.903	47.847	0.006	0.006	0.000	0.000	0.000	0.000
207	A	208	GLN	0	0.009	0.001	42.609	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.020	0.004	44.157	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.881	0.941	46.067	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.909	0.961	43.813	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.016	-0.020	45.220	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.988	0.979	45.964	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.797	-0.874	48.743	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.009	-0.014	46.076	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.015	-0.002	46.367	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.018	-0.007	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.005	0.006	50.479	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.018	-0.008	44.904	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.042	-0.006	49.106	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.066	-0.024	50.852	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.069	-0.039	50.159	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.002	-0.004	52.165	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.046	-0.014	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.004	-0.024	49.657	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.009	0.003	45.876	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.816	0.900	42.609	0.035	0.035	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.018	0.027	48.178	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.006	-0.023	51.860	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.079	0.022	54.323	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.002	-0.002	56.953	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	MET	0	-0.015	0.002	53.449	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.868	-0.937	55.801	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.026	0.014	59.678	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.034	0.015	61.647	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.017	-0.004	60.165	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.786	-0.869	61.673	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.016	-0.049	64.904	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.017	-0.019	58.641	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.053	-0.043	59.620	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.892	0.969	61.905	0.014	0.014	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.035	-0.023	61.999	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.029	-0.015	54.330	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.909	-0.951	60.128	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.076	-0.024	62.549	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.043	-0.020	58.402	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.074	-0.021	57.963	0.001	0.001	0.000	0.000	0.000	0.000

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