FMO DATABASE

FMODB ID: 14Q5Z

Calculation Name: 1RI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RI5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8SR66

Base Structure: X-ray

Registration Date: 2023-06-21

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3550206.527201
FMO2-HF: Nuclear repulsion	3446501.402646
FMO2-HF: Total energy	-103705.124555
FMO2-MP2: Total energy	-104004.660029

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:41:SER)

Summations of interaction energy for fragment #1(A:41: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.
1.293	5.077	0.116	-1.64	-2.258	0.001

Interaction energy analysis for fragmet #1(A:41:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.014

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	43	THR	0	0.086	0.056	3.082	-4.361	-1.679	0.003	-1.324	-1.361	0.001
4	A	44	ILE	0	-0.043	-0.007	2.932	-1.300	-0.421	0.115	-0.290	-0.703	0.000
5	A	45	ASN	0	0.004	-0.023	4.473	-0.003	0.150	-0.001	-0.021	-0.131	0.000
6	A	46	ILE	0	0.078	0.045	7.483	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	47	ARG	1	0.915	0.970	6.251	0.765	0.765	0.000	0.000	0.000	0.000
8	A	48	ASN	0	-0.033	-0.039	7.858	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.048	0.034	10.045	0.023	0.023	0.000	0.000	0.000	0.000
10	A	50	ASN	0	0.096	0.035	11.468	0.009	0.009	0.000	0.000	0.000	0.000
11	A	51	ASN	0	-0.055	-0.032	10.232	0.028	0.028	0.000	0.000	0.000	0.000
12	A	52	PHE	0	0.013	0.010	13.613	0.002	0.002	0.000	0.000	0.000	0.000
13	A	53	ILE	0	0.062	0.037	15.860	0.004	0.004	0.000	0.000	0.000	0.000
14	A	54	LYS	1	0.888	0.961	14.419	0.105	0.105	0.000	0.000	0.000	0.000
15	A	55	ALA	0	-0.075	-0.041	17.744	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	56	CYS	0	-0.032	-0.009	19.424	0.003	0.003	0.000	0.000	0.000	0.000
17	A	57	LEU	0	0.048	0.033	21.380	0.003	0.003	0.000	0.000	0.000	0.000
18	A	58	ILE	0	-0.019	-0.010	20.468	0.000	0.000	0.000	0.000	0.000	0.000
19	A	59	ARG	1	0.915	0.968	23.560	0.043	0.043	0.000	0.000	0.000	0.000
20	A	60	LEU	0	-0.015	-0.001	25.381	0.001	0.001	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.008	0.010	27.074	0.004	0.004	0.000	0.000	0.000	0.000
22	A	62	THR	0	-0.089	-0.051	26.448	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.877	0.932	29.308	0.026	0.026	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.967	0.965	31.574	0.051	0.051	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.040	-0.017	32.591	0.003	0.003	0.000	0.000	0.000	0.000
26	A	66	ASP	-1	-0.755	-0.858	31.010	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	67	SER	0	-0.077	-0.028	31.428	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	68	VAL	0	0.029	-0.008	25.891	0.003	0.003	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.004	0.009	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	70	ASP	-1	-0.840	-0.923	21.667	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	71	LEU	0	-0.015	-0.011	24.876	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	72	GLY	0	0.012	0.007	22.161	0.004	0.004	0.000	0.000	0.000	0.000
33	A	73	CYS	0	-0.037	-0.005	20.173	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	74	GLY	0	0.074	0.039	17.605	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	75	LYS	1	0.879	0.929	12.593	0.177	0.177	0.000	0.000	0.000	0.000
36	A	76	GLY	0	0.023	0.013	17.079	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	77	GLY	0	-0.032	-0.023	14.786	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	78	ASP	-1	-0.809	-0.920	15.601	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	79	LEU	0	0.015	0.012	18.153	0.009	0.009	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.038	-0.030	17.556	0.005	0.005	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.773	0.888	14.354	0.169	0.169	0.000	0.000	0.000	0.000
42	A	82	TYR	0	0.103	0.036	20.113	0.008	0.008	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.893	-0.928	22.752	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	84	ARG	1	0.884	0.942	16.594	0.158	0.158	0.000	0.000	0.000	0.000
45	A	85	ALA	0	0.009	0.023	24.471	0.006	0.006	0.000	0.000	0.000	0.000
46	A	86	GLY	0	-0.036	-0.004	26.408	0.007	0.007	0.000	0.000	0.000	0.000
47	A	87	ILE	0	-0.014	-0.002	26.229	0.005	0.005	0.000	0.000	0.000	0.000
48	A	88	GLY	0	0.015	0.008	29.535	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	89	GLU	-1	-0.977	-1.008	30.908	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	90	TYR	0	-0.056	-0.045	21.912	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	91	TYR	0	0.043	0.000	28.015	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	92	GLY	0	-0.003	0.015	24.769	0.002	0.002	0.000	0.000	0.000	0.000
53	A	93	VAL	0	0.003	-0.019	25.331	0.000	0.000	0.000	0.000	0.000	0.000
54	A	94	ASP	-1	-0.786	-0.908	21.038	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	95	ILE	0	0.061	0.036	23.710	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.002	0.012	21.187	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.879	-0.966	22.736	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	98	VAL	0	-0.014	-0.009	19.010	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	99	SER	0	0.003	0.006	18.579	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	100	ILE	0	0.034	0.017	19.681	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	101	ASN	0	-0.059	-0.028	20.536	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	102	ASP	-1	-0.851	-0.935	17.042	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	103	ALA	0	-0.026	-0.004	19.144	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.927	0.965	20.421	0.065	0.065	0.000	0.000	0.000	0.000
65	A	105	VAL	0	-0.003	-0.003	20.223	0.000	0.000	0.000	0.000	0.000	0.000
66	A	106	ARG	1	0.954	0.990	15.039	0.274	0.274	0.000	0.000	0.000	0.000
67	A	107	ALA	0	0.032	-0.008	19.964	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	108	ARG	1	0.928	0.989	23.158	0.119	0.119	0.000	0.000	0.000	0.000
69	A	109	ASN	0	-0.023	0.005	21.295	0.010	0.010	0.000	0.000	0.000	0.000
70	A	110	MET	0	-0.049	0.008	21.002	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	111	LYS	1	0.953	0.971	22.145	0.162	0.162	0.000	0.000	0.000	0.000
72	A	112	ARG	1	0.857	0.901	24.926	0.098	0.098	0.000	0.000	0.000	0.000
73	A	113	ARG	1	0.923	0.947	26.611	0.086	0.086	0.000	0.000	0.000	0.000
74	A	114	PHE	0	0.008	0.023	23.961	0.005	0.005	0.000	0.000	0.000	0.000
75	A	115	LYS	1	0.944	0.968	29.137	0.043	0.043	0.000	0.000	0.000	0.000
76	A	116	VAL	0	-0.020	-0.012	25.652	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	117	PHE	0	-0.011	0.007	28.540	0.001	0.001	0.000	0.000	0.000	0.000
78	A	118	PHE	0	0.028	0.004	23.123	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	119	ARG	1	0.920	0.962	27.705	0.026	0.026	0.000	0.000	0.000	0.000
80	A	120	ALA	0	0.021	0.016	27.100	0.000	0.000	0.000	0.000	0.000	0.000
81	A	121	GLN	0	-0.018	-0.014	27.964	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	ASP	-1	-0.782	-0.886	28.174	0.008	0.008	0.000	0.000	0.000	0.000
83	A	123	SER	0	-0.023	-0.022	27.792	0.001	0.001	0.000	0.000	0.000	0.000
84	A	124	TYR	0	-0.043	-0.047	24.031	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	125	GLY	0	0.108	0.044	30.335	0.002	0.002	0.000	0.000	0.000	0.000
86	A	126	ARG	1	0.900	0.949	32.618	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	127	HIS	0	0.027	0.028	34.208	0.000	0.000	0.000	0.000	0.000	0.000
88	A	128	MET	0	-0.029	-0.012	30.960	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.902	-0.956	35.572	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	130	LEU	0	-0.096	-0.075	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	131	GLY	0	0.029	0.033	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	132	LYS	1	0.847	0.923	35.166	0.033	0.033	0.000	0.000	0.000	0.000
93	A	133	GLU	-1	-0.907	-0.948	36.713	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	134	PHE	0	-0.034	-0.038	31.694	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.866	-0.929	33.078	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	136	VAL	0	-0.014	-0.007	27.782	0.003	0.003	0.000	0.000	0.000	0.000
97	A	137	ILE	0	0.000	0.011	28.292	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	138	SER	0	-0.019	-0.009	22.382	0.007	0.007	0.000	0.000	0.000	0.000
99	A	139	SER	0	0.015	0.011	23.274	0.000	0.000	0.000	0.000	0.000	0.000
100	A	140	GLN	0	-0.003	-0.008	18.262	0.011	0.011	0.000	0.000	0.000	0.000
101	A	141	PHE	0	-0.005	-0.001	15.842	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	142	SER	0	0.029	0.009	18.688	0.003	0.003	0.000	0.000	0.000	0.000
103	A	143	PHE	0	0.094	0.033	21.402	0.003	0.003	0.000	0.000	0.000	0.000
104	A	144	HIS	0	0.001	0.018	19.905	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	145	TYR	0	-0.089	-0.055	19.252	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	146	ALA	0	-0.018	-0.012	25.385	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	147	PHE	0	-0.056	-0.037	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	148	SER	0	-0.009	0.023	29.357	0.002	0.002	0.000	0.000	0.000	0.000
109	A	149	THR	0	0.023	-0.006	30.544	0.001	0.001	0.000	0.000	0.000	0.000
110	A	150	SER	0	0.031	-0.002	34.319	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	151	GLU	-1	-0.907	-0.955	36.869	0.018	0.018	0.000	0.000	0.000	0.000
112	A	152	SER	0	-0.032	-0.010	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	153	LEU	0	0.057	0.040	31.597	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.844	-0.927	33.696	0.011	0.011	0.000	0.000	0.000	0.000
115	A	155	ILE	0	-0.020	-0.012	34.794	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	156	ALA	0	-0.004	0.006	30.868	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	157	GLN	0	-0.072	-0.042	32.906	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	158	ARG	1	0.902	0.943	34.417	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	159	ASN	0	-0.010	0.004	32.930	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	160	ILE	0	-0.002	0.010	29.769	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	161	ALA	0	0.033	0.019	33.445	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	162	ARG	1	0.847	0.929	36.827	0.002	0.002	0.000	0.000	0.000	0.000
123	A	163	HIS	0	-0.002	0.026	34.069	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	164	LEU	0	-0.025	0.006	32.776	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	165	ARG	1	0.940	0.967	35.769	0.025	0.025	0.000	0.000	0.000	0.000
126	A	166	PRO	0	-0.001	-0.007	37.948	0.001	0.001	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.031	0.026	38.855	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	168	GLY	0	0.003	0.006	35.229	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	169	TYR	0	0.006	-0.019	30.722	0.003	0.003	0.000	0.000	0.000	0.000
130	A	170	PHE	0	0.002	-0.010	27.529	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	171	ILE	0	-0.013	0.007	23.848	0.004	0.004	0.000	0.000	0.000	0.000
132	A	172	MET	0	0.007	-0.002	23.631	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	173	THR	0	-0.033	-0.036	19.424	0.004	0.004	0.000	0.000	0.000	0.000
134	A	174	VAL	0	0.001	0.008	20.557	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	175	PRO	0	0.029	0.006	19.261	0.001	0.001	0.000	0.000	0.000	0.000
136	A	176	SER	0	0.040	0.029	21.383	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	177	ARG	1	0.940	0.989	24.235	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	178	ASP	-1	-0.871	-0.932	26.674	0.075	0.075	0.000	0.000	0.000	0.000
139	A	179	VAL	0	-0.026	-0.010	22.055	0.006	0.006	0.000	0.000	0.000	0.000
140	A	180	ILE	0	-0.022	-0.024	21.940	0.010	0.010	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.006	-0.006	24.304	0.007	0.007	0.000	0.000	0.000	0.000
142	A	182	GLU	-1	-0.914	-0.961	27.058	0.096	0.096	0.000	0.000	0.000	0.000
143	A	183	ARG	1	0.798	0.884	18.058	-0.197	-0.197	0.000	0.000	0.000	0.000
144	A	184	TYR	0	0.025	-0.017	25.356	0.005	0.005	0.000	0.000	0.000	0.000
145	A	185	LYS	1	0.914	0.959	27.192	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	186	GLN	0	-0.032	-0.007	25.878	0.010	0.010	0.000	0.000	0.000	0.000
147	A	187	GLY	0	0.023	0.032	27.255	0.003	0.003	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.848	0.932	20.731	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	189	MET	0	-0.001	0.009	21.795	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	190	SER	0	-0.050	-0.032	17.563	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	191	ASN	0	0.005	0.029	14.006	0.029	0.029	0.000	0.000	0.000	0.000
152	A	192	ASP	-1	-0.865	-0.924	11.804	0.624	0.624	0.000	0.000	0.000	0.000
153	A	193	PHE	0	-0.056	-0.036	7.012	0.188	0.188	0.000	0.000	0.000	0.000
154	A	194	TYR	0	-0.019	-0.021	11.025	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	195	LYS	1	0.953	0.958	13.728	-0.269	-0.269	0.000	0.000	0.000	0.000
156	A	196	ILE	0	-0.005	0.006	17.318	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.956	-0.975	20.354	0.198	0.198	0.000	0.000	0.000	0.000
158	A	198	LEU	0	0.026	0.002	23.667	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	199	GLU	-1	-0.894	-0.957	26.962	0.081	0.081	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.920	0.962	30.345	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	201	MET	0	0.036	0.011	33.138	0.001	0.001	0.000	0.000	0.000	0.000
162	A	202	GLU	-1	-0.983	-1.002	36.374	0.062	0.062	0.000	0.000	0.000	0.000
163	A	203	ASP	-1	-0.894	-0.942	39.969	0.051	0.051	0.000	0.000	0.000	0.000
164	A	204	VAL	0	-0.024	0.005	35.227	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	205	PRO	0	-0.044	-0.026	36.368	0.005	0.005	0.000	0.000	0.000	0.000
166	A	206	MET	0	0.036	0.024	31.444	0.003	0.003	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.945	-1.010	32.603	0.073	0.073	0.000	0.000	0.000	0.000
168	A	208	SER	0	-0.002	0.012	34.908	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	209	VAL	0	-0.041	0.007	30.085	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	210	ARG	1	0.984	0.983	30.792	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	211	GLU	-1	-0.952	-0.984	26.895	0.074	0.074	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.022	-0.007	20.332	0.000	0.000	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.922	0.957	21.558	-0.138	-0.138	0.000	0.000	0.000	0.000
174	A	214	PHE	0	0.028	0.013	14.316	0.023	0.023	0.000	0.000	0.000	0.000
175	A	215	THR	0	-0.020	-0.005	14.012	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	216	LEU	0	-0.028	-0.010	9.521	0.003	0.003	0.000	0.000	0.000	0.000
177	A	217	LEU	0	0.027	0.010	6.448	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.975	-0.993	4.793	4.064	4.134	-0.001	-0.005	-0.063	0.000
179	A	219	SER	0	-0.065	-0.028	7.599	-0.326	-0.326	0.000	0.000	0.000	0.000
180	A	220	VAL	0	0.023	0.011	10.274	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	221	ASN	0	0.004	-0.018	13.129	0.009	0.009	0.000	0.000	0.000	0.000
182	A	222	ASN	0	0.013	0.020	16.054	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	223	CYS	0	-0.029	-0.010	17.921	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	224	ILE	0	0.012	0.010	19.630	0.008	0.008	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.813	-0.887	19.568	0.104	0.104	0.000	0.000	0.000	0.000
186	A	226	TYR	0	0.028	0.008	23.052	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	227	PHE	0	-0.012	-0.030	25.161	0.000	0.000	0.000	0.000	0.000	0.000
188	A	228	VAL	0	0.006	0.004	25.584	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.902	-0.935	28.177	0.046	0.046	0.000	0.000	0.000	0.000
190	A	230	PHE	0	0.060	-0.002	28.675	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	231	THR	0	0.047	0.022	31.979	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	232	ARG	1	0.996	1.012	34.943	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	233	MET	0	-0.029	0.012	29.097	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	234	VAL	0	-0.007	-0.015	33.740	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.913	-0.956	35.663	0.023	0.023	0.000	0.000	0.000	0.000
196	A	236	GLY	0	-0.024	-0.013	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	237	PHE	0	0.001	-0.016	31.339	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	238	LYS	1	0.923	0.982	37.180	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	239	ARG	1	0.895	0.946	40.078	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	240	LEU	0	-0.031	-0.006	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	241	GLY	0	0.004	0.013	40.464	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	242	LEU	0	-0.045	-0.012	34.036	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	243	SER	0	-0.030	-0.022	37.405	0.003	0.003	0.000	0.000	0.000	0.000
204	A	244	LEU	0	0.019	0.005	31.420	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	245	VAL	0	-0.067	-0.039	32.044	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	246	GLU	-1	-0.895	-0.942	28.074	0.021	0.021	0.000	0.000	0.000	0.000
207	A	247	ARG	1	0.820	0.888	28.110	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	248	LYS	1	0.919	0.995	24.980	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	249	GLY	0	0.059	0.046	23.428	0.000	0.000	0.000	0.000	0.000	0.000
210	A	250	PHE	0	-0.007	-0.019	15.912	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.006	0.009	17.844	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	252	ASP	-1	-0.790	-0.893	20.333	0.067	0.067	0.000	0.000	0.000	0.000
213	A	253	PHE	0	-0.054	-0.040	20.785	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	254	TYR	0	-0.021	-0.028	14.885	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	255	GLU	-1	-0.928	-0.975	20.045	0.083	0.083	0.000	0.000	0.000	0.000
216	A	256	ASP	-1	-0.901	-0.955	22.321	0.034	0.034	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.949	-0.991	22.102	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	258	GLY	0	0.005	0.003	21.185	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	259	ARG	1	0.869	0.932	21.831	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	260	ARG	1	0.894	0.958	24.973	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	261	ASN	0	-0.001	0.014	22.333	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	262	PRO	0	0.066	0.043	21.649	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.904	-0.965	21.133	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.088	-0.066	19.089	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	265	SER	0	0.035	0.023	17.258	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	266	LYS	1	1.056	1.038	16.218	0.065	0.065	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.816	0.916	16.871	0.073	0.073	0.000	0.000	0.000	0.000
228	A	268	MET	0	-0.055	-0.042	12.207	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.011	0.017	9.976	0.025	0.025	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.070	-0.013	10.771	0.040	0.040	0.000	0.000	0.000	0.000
231	A	271	GLY	0	0.053	0.007	12.735	0.006	0.006	0.000	0.000	0.000	0.000
232	A	272	CYS	0	-0.035	-0.005	13.795	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	273	LEU	0	-0.002	0.012	11.663	0.032	0.032	0.000	0.000	0.000	0.000
234	A	274	THR	0	0.017	0.011	12.363	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	275	ARG	1	1.007	0.997	14.852	-0.209	-0.209	0.000	0.000	0.000	0.000
236	A	276	GLU	-1	-0.833	-0.917	13.587	0.563	0.563	0.000	0.000	0.000	0.000
237	A	277	GLU	-1	-0.826	-0.903	9.192	0.544	0.544	0.000	0.000	0.000	0.000
238	A	278	SER	0	-0.022	-0.040	12.458	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	279	GLU	-1	-0.913	-0.955	15.694	0.266	0.266	0.000	0.000	0.000	0.000
240	A	280	VAL	0	0.011	0.032	11.483	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	281	VAL	0	0.009	-0.003	12.931	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	282	GLY	0	-0.032	-0.029	15.134	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.014	0.014	16.108	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	284	TYR	0	-0.016	-0.001	14.658	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.835	-0.914	19.652	0.062	0.062	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.035	-0.029	21.842	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	287	VAL	0	0.012	0.010	23.840	0.003	0.003	0.000	0.000	0.000	0.000
248	A	288	VAL	0	-0.029	-0.005	26.888	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	289	PHE	0	0.054	0.021	29.316	0.003	0.003	0.000	0.000	0.000	0.000
250	A	290	ARG	1	0.893	0.949	32.492	0.001	0.001	0.000	0.000	0.000	0.000
251	A	291	LYS	1	0.873	0.945	35.205	0.008	0.008	0.000	0.000	0.000	0.000
252	A	292	LEU	0	-0.027	-0.014	38.000	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:SER)