FMO DATABASE

FMODB ID: YNQ22

Calculation Name: 2IF4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IF4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LDC0

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3319320.232374
FMO2-HF: Nuclear repulsion	3214848.40647
FMO2-HF: Total energy	-104471.825904
FMO2-MP2: Total energy	-104771.159708

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:35:ASN)

Summations of interaction energy for fragment #1(A:35:ASN)

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.
-11.056	-7.546	5.854	-3.57	-5.793	0.015

Interaction energy analysis for fragmet #1(A:35:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.006

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	37	PRO	0	0.007	0.015	3.414	-2.799	-0.805	0.022	-1.016	-1.000	-0.001
4	A	38	PRO	0	0.013	0.001	4.705	0.082	0.177	-0.001	-0.002	-0.092	0.000
5	A	39	LYS	1	0.854	0.931	6.959	2.896	2.896	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.011	0.001	10.256	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	41	ASP	-1	-0.899	-0.949	13.014	-0.960	-0.960	0.000	0.000	0.000	0.000
8	A	42	SER	0	-0.071	-0.037	16.293	0.094	0.094	0.000	0.000	0.000	0.000
9	A	43	GLU	-1	-0.845	-0.912	18.125	-0.449	-0.449	0.000	0.000	0.000	0.000
10	A	44	ALA	0	-0.058	-0.044	18.944	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	45	GLU	-1	-0.835	-0.916	20.073	-0.278	-0.278	0.000	0.000	0.000	0.000
12	A	46	VAL	0	0.010	-0.010	21.222	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.091	-0.035	20.214	0.015	0.015	0.000	0.000	0.000	0.000
14	A	48	ASP	-1	-0.819	-0.930	24.010	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	49	GLU	-1	-0.956	-0.960	24.618	-0.140	-0.140	0.000	0.000	0.000	0.000
16	A	50	LYS	1	0.763	0.869	22.771	0.067	0.067	0.000	0.000	0.000	0.000
17	A	51	VAL	0	-0.034	-0.007	19.312	0.001	0.001	0.000	0.000	0.000	0.000
18	A	52	SER	0	0.038	0.024	18.838	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	53	LYS	1	0.739	0.864	16.260	0.354	0.354	0.000	0.000	0.000	0.000
20	A	54	GLN	0	-0.011	0.005	14.470	0.008	0.008	0.000	0.000	0.000	0.000
21	A	55	ILE	0	0.024	0.014	14.433	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	56	ILE	0	-0.030	-0.019	9.091	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.816	0.906	12.980	0.572	0.572	0.000	0.000	0.000	0.000
24	A	58	GLU	-1	-0.754	-0.857	14.828	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	59	GLY	0	-0.018	-0.008	17.581	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	60	HIS	0	-0.059	-0.023	19.797	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	61	GLY	0	0.033	0.012	23.329	0.021	0.021	0.000	0.000	0.000	0.000
28	A	62	SER	0	-0.002	-0.004	25.751	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	63	LYS	1	0.842	0.919	23.367	0.231	0.231	0.000	0.000	0.000	0.000
30	A	64	PRO	0	0.018	0.014	23.125	0.011	0.011	0.000	0.000	0.000	0.000
31	A	65	SER	0	-0.032	-0.032	26.177	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	66	LYS	1	0.833	0.892	28.197	0.054	0.054	0.000	0.000	0.000	0.000
33	A	67	TYR	0	-0.011	-0.028	28.635	0.001	0.001	0.000	0.000	0.000	0.000
34	A	68	SER	0	-0.029	-0.011	26.169	0.013	0.013	0.000	0.000	0.000	0.000
35	A	69	THR	0	0.001	0.001	23.985	0.008	0.008	0.000	0.000	0.000	0.000
36	A	70	CYS	0	-0.034	-0.010	20.270	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	71	PHE	0	0.028	0.014	19.267	0.039	0.039	0.000	0.000	0.000	0.000
38	A	72	LEU	0	-0.050	-0.030	13.821	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	73	HIS	0	0.084	0.065	10.434	0.233	0.233	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.072	-0.084	9.348	-0.268	-0.268	0.000	0.000	0.000	0.000
41	A	75	ARG	1	0.778	0.902	2.755	-2.440	-1.295	0.357	-0.269	-1.233	-0.001
42	A	76	ALA	0	0.016	0.018	6.866	-0.638	-0.638	0.000	0.000	0.000	0.000
43	A	77	TRP	0	-0.028	-0.035	2.699	-0.438	0.627	0.329	-0.479	-0.915	-0.002
44	A	78	THR	0	0.065	0.033	9.004	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.873	0.924	11.874	0.364	0.364	0.000	0.000	0.000	0.000
46	A	80	ASN	0	-0.011	-0.017	13.470	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	81	SER	0	0.017	0.004	12.754	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	82	GLN	0	-0.070	-0.037	7.791	-0.308	-0.308	0.000	0.000	0.000	0.000
49	A	83	HIS	0	0.015	0.020	7.243	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	84	LYS	1	0.847	0.900	2.274	-15.194	-16.122	5.148	-1.793	-2.426	0.019
51	A	85	PHE	0	-0.024	-0.014	6.907	0.258	0.258	0.000	0.000	0.000	0.000
52	A	86	GLU	-1	-0.741	-0.826	8.780	0.726	0.726	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.760	-0.903	4.524	8.458	8.597	-0.001	-0.011	-0.127	0.000
54	A	88	THR	0	0.066	0.035	7.531	0.140	0.140	0.000	0.000	0.000	0.000
55	A	89	TRP	0	-0.052	-0.024	6.562	-0.320	-0.320	0.000	0.000	0.000	0.000
56	A	90	HIS	0	-0.067	-0.024	6.293	0.633	0.633	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.929	-0.971	8.013	1.427	1.427	0.000	0.000	0.000	0.000
58	A	92	GLN	0	-0.099	-0.043	10.795	-0.377	-0.377	0.000	0.000	0.000	0.000
59	A	93	GLN	0	-0.021	-0.010	12.529	-0.261	-0.261	0.000	0.000	0.000	0.000
60	A	94	PRO	0	-0.035	-0.009	13.813	0.081	0.081	0.000	0.000	0.000	0.000
61	A	95	ILE	0	0.005	0.004	14.597	0.003	0.003	0.000	0.000	0.000	0.000
62	A	96	GLU	-1	-0.900	-0.955	16.885	0.200	0.200	0.000	0.000	0.000	0.000
63	A	97	LEU	0	-0.048	-0.035	17.679	0.021	0.021	0.000	0.000	0.000	0.000
64	A	98	VAL	0	0.009	0.011	21.010	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	99	LEU	0	0.036	0.019	21.708	0.005	0.005	0.000	0.000	0.000	0.000
66	A	100	GLY	0	0.053	-0.001	25.118	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.781	0.900	26.617	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.749	-0.862	22.277	0.106	0.106	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.894	0.948	20.797	-0.224	-0.224	0.000	0.000	0.000	0.000
70	A	104	LYS	1	0.912	0.949	22.057	-0.151	-0.151	0.000	0.000	0.000	0.000
71	A	105	GLU	-1	-0.868	-0.950	19.143	0.275	0.275	0.000	0.000	0.000	0.000
72	A	106	LEU	0	-0.013	-0.009	15.631	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	107	ALA	0	-0.004	0.008	18.806	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	108	GLY	0	0.054	0.009	19.489	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	109	LEU	0	-0.013	-0.003	13.802	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	110	ALA	0	0.006	0.004	17.137	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	111	ILE	0	0.013	0.006	20.282	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	112	GLY	0	0.023	0.004	17.689	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	113	VAL	0	-0.015	-0.022	16.829	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.003	-0.001	18.935	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	115	SER	0	-0.015	0.007	21.054	0.002	0.002	0.000	0.000	0.000	0.000
82	A	116	MET	0	-0.089	-0.029	14.639	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.813	0.883	20.327	0.377	0.377	0.000	0.000	0.000	0.000
84	A	118	SER	0	-0.004	-0.010	19.524	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	119	GLY	0	0.034	0.015	17.200	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	120	GLU	-1	-0.791	-0.866	16.341	-0.475	-0.475	0.000	0.000	0.000	0.000
87	A	121	ARG	1	0.756	0.849	6.190	1.798	1.798	0.000	0.000	0.000	0.000
88	A	122	ALA	0	0.016	-0.002	12.602	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	123	LEU	0	-0.007	0.003	8.853	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	124	VAL	0	0.012	0.006	11.960	0.075	0.075	0.000	0.000	0.000	0.000
91	A	125	HIS	1	0.830	0.895	13.514	0.633	0.633	0.000	0.000	0.000	0.000
92	A	126	VAL	0	-0.010	-0.004	15.480	0.028	0.028	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.057	0.038	17.561	0.012	0.012	0.000	0.000	0.000	0.000
94	A	128	TRP	0	0.017	-0.003	19.690	0.033	0.033	0.000	0.000	0.000	0.000
95	A	129	GLU	-1	-0.852	-0.905	20.655	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	130	LEU	0	-0.033	0.001	21.484	0.015	0.015	0.000	0.000	0.000	0.000
97	A	131	ALA	0	0.038	0.014	17.834	0.011	0.011	0.000	0.000	0.000	0.000
98	A	132	TYR	0	-0.044	-0.058	15.331	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	133	GLY	0	0.006	0.000	19.932	0.008	0.008	0.000	0.000	0.000	0.000
100	A	134	LYN	0	-0.002	-0.001	22.089	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	135	GLU	-1	-0.883	-0.944	24.774	0.122	0.122	0.000	0.000	0.000	0.000
102	A	136	GLY	0	-0.010	0.007	20.808	0.006	0.006	0.000	0.000	0.000	0.000
103	A	137	ASN	0	-0.055	-0.038	18.548	0.010	0.010	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.047	0.024	18.699	0.039	0.039	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.046	-0.030	19.030	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	140	PHE	0	0.005	0.002	16.902	0.046	0.046	0.000	0.000	0.000	0.000
107	A	141	PRO	0	0.021	0.041	14.143	0.149	0.149	0.000	0.000	0.000	0.000
108	A	142	ASN	0	-0.048	-0.020	14.185	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	143	VAL	0	0.014	0.007	13.888	0.060	0.060	0.000	0.000	0.000	0.000
110	A	144	PRO	0	0.015	0.006	15.496	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	145	PRO	0	0.023	0.004	18.489	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	146	MET	0	-0.062	-0.032	21.363	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	147	ALA	0	0.009	0.026	16.633	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	148	ASP	-1	-0.841	-0.919	17.477	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	149	LEU	0	-0.049	-0.023	13.428	0.014	0.014	0.000	0.000	0.000	0.000
116	A	150	LEU	0	-0.038	-0.027	9.734	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	151	TYR	0	0.056	0.026	9.562	0.095	0.095	0.000	0.000	0.000	0.000
118	A	152	GLU	-1	-0.792	-0.852	5.298	-3.473	-3.473	0.000	0.000	0.000	0.000
119	A	153	VAL	0	0.001	-0.008	8.649	0.378	0.378	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.798	-0.911	11.250	-0.874	-0.874	0.000	0.000	0.000	0.000
121	A	155	VAL	0	0.019	0.023	12.990	0.158	0.158	0.000	0.000	0.000	0.000
122	A	156	ILE	0	0.008	0.008	15.623	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	157	GLY	0	0.016	-0.001	17.976	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	158	PHE	0	-0.024	-0.004	21.145	0.026	0.026	0.000	0.000	0.000	0.000
125	A	159	ASP	-1	-0.840	-0.900	23.904	0.055	0.055	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.792	-0.869	27.389	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	161	THR	0	0.007	0.013	29.819	0.006	0.006	0.000	0.000	0.000	0.000
128	A	162	LYS	1	0.838	0.909	31.501	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	163	GLU	-1	-0.723	-0.852	35.826	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	164	GLY	0	0.036	0.018	39.370	0.002	0.002	0.000	0.000	0.000	0.000
131	A	165	LYS	1	0.945	0.961	43.119	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	166	ALA	0	0.028	0.013	44.490	0.003	0.003	0.000	0.000	0.000	0.000
133	A	167	ARG	1	0.791	0.854	44.933	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	168	SER	0	-0.062	-0.027	46.529	0.002	0.002	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.877	-0.914	43.772	0.041	0.041	0.000	0.000	0.000	0.000
136	A	170	MET	0	-0.084	-0.031	39.270	0.004	0.004	0.000	0.000	0.000	0.000
137	A	171	THR	0	0.028	-0.015	37.352	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	172	VAL	0	0.020	0.005	36.548	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.749	-0.851	32.826	0.070	0.070	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.841	-0.900	34.512	0.052	0.052	0.000	0.000	0.000	0.000
141	A	175	ARG	1	0.870	0.958	36.534	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.001	-0.005	33.514	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	177	GLY	0	0.033	0.027	33.039	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	178	ALA	0	-0.004	-0.005	33.881	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.021	-0.005	37.028	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.778	-0.889	31.054	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	181	ARG	1	0.851	0.925	32.676	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	182	ARG	1	0.852	0.915	34.632	0.007	0.007	0.000	0.000	0.000	0.000
149	A	183	LYS	1	0.857	0.928	35.162	0.065	0.065	0.000	0.000	0.000	0.000
150	A	184	MET	0	-0.090	-0.047	28.678	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.866	-0.922	34.430	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	186	GLY	0	0.081	0.026	37.277	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	187	ASN	0	-0.032	-0.019	33.635	0.000	0.000	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.019	0.000	35.484	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	189	LEU	0	0.000	0.017	36.721	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	190	PHE	0	0.009	0.017	39.293	0.002	0.002	0.000	0.000	0.000	0.000
157	A	191	LYS	1	0.825	0.897	35.094	0.114	0.114	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.852	-0.916	39.360	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	193	GLU	-1	-0.914	-0.955	41.996	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	194	LYS	1	0.746	0.846	42.956	0.093	0.093	0.000	0.000	0.000	0.000
161	A	195	LEU	0	0.039	0.041	44.268	0.005	0.005	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.860	-0.943	45.848	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.840	-0.925	45.749	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	198	ALA	0	-0.014	-0.005	42.012	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	MET	0	-0.078	-0.031	43.326	0.002	0.002	0.000	0.000	0.000	0.000
166	A	200	GLN	0	0.012	0.006	45.695	0.005	0.005	0.000	0.000	0.000	0.000
167	A	201	GLN	0	-0.013	-0.012	41.034	0.009	0.009	0.000	0.000	0.000	0.000
168	A	202	TYR	0	-0.054	-0.063	38.256	0.002	0.002	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.883	-0.959	42.534	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	204	MET	0	-0.025	-0.019	43.675	0.006	0.006	0.000	0.000	0.000	0.000
171	A	205	ALA	0	-0.027	-0.009	39.524	0.005	0.005	0.000	0.000	0.000	0.000
172	A	206	ILE	0	-0.027	-0.029	41.322	0.005	0.005	0.000	0.000	0.000	0.000
173	A	207	ALA	0	0.001	0.015	43.642	0.005	0.005	0.000	0.000	0.000	0.000
174	A	208	TYR	0	-0.069	-0.040	41.303	0.006	0.006	0.000	0.000	0.000	0.000
175	A	209	MET	0	-0.087	-0.034	37.381	0.004	0.004	0.000	0.000	0.000	0.000
176	A	210	GLY	0	0.056	0.033	42.824	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	211	ASP	-1	-0.893	-0.956	45.827	0.003	0.003	0.000	0.000	0.000	0.000
178	A	212	ASP	-1	-0.806	-0.877	47.800	0.014	0.014	0.000	0.000	0.000	0.000
179	A	213	PHE	0	-0.019	-0.016	39.109	0.004	0.004	0.000	0.000	0.000	0.000
180	A	214	MET	0	-0.023	-0.027	40.395	0.003	0.003	0.000	0.000	0.000	0.000
181	A	215	PHE	0	-0.022	0.009	44.012	0.002	0.002	0.000	0.000	0.000	0.000
182	A	216	GLN	0	-0.077	-0.028	44.545	0.001	0.001	0.000	0.000	0.000	0.000
183	A	217	LEU	0	0.015	0.010	38.906	0.006	0.006	0.000	0.000	0.000	0.000
184	A	218	TYR	0	0.008	0.001	37.848	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	219	GLY	0	0.017	0.002	36.352	0.005	0.005	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.857	0.916	27.524	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.049	-0.043	33.407	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	GLN	0	-0.010	-0.007	35.540	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.874	-0.937	33.126	0.013	0.013	0.000	0.000	0.000	0.000
190	A	224	MET	0	-0.069	-0.024	28.933	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.046	0.022	33.277	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	226	LEU	0	0.007	0.011	36.754	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	227	ALA	0	-0.025	-0.019	32.131	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.065	-0.023	33.928	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	229	LYS	1	0.910	0.930	36.053	0.010	0.010	0.000	0.000	0.000	0.000
196	A	230	ASN	0	0.020	0.009	38.814	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	231	PRO	0	-0.020	-0.029	35.118	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	232	CYS	0	-0.028	0.008	38.046	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	233	HIS	0	0.048	0.028	40.062	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	LEU	0	-0.018	-0.015	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	235	ASN	0	-0.038	-0.006	38.269	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	236	ILE	0	0.078	0.048	41.629	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	237	ALA	0	0.005	-0.002	45.069	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.065	-0.044	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	239	CYS	0	-0.049	0.000	44.560	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	240	LEU	0	0.048	0.028	46.282	0.003	0.003	0.000	0.000	0.000	0.000
207	A	241	ILE	0	-0.039	-0.031	47.104	0.000	0.000	0.000	0.000	0.000	0.000
208	A	242	LYS	1	0.769	0.864	47.811	0.070	0.070	0.000	0.000	0.000	0.000
209	A	243	LEU	0	0.056	0.044	49.942	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.858	0.937	52.058	0.061	0.061	0.000	0.000	0.000	0.000
211	A	245	ARG	1	0.888	0.917	52.441	0.042	0.042	0.000	0.000	0.000	0.000
212	A	246	TYR	0	-0.034	-0.063	52.701	0.000	0.000	0.000	0.000	0.000	0.000
213	A	247	ASP	-1	-0.866	-0.937	53.180	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.728	-0.830	52.777	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	249	ALA	0	-0.021	0.010	49.082	0.000	0.000	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.016	-0.010	49.368	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	251	GLY	0	0.022	0.012	50.870	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	HIS	0	-0.005	-0.018	46.490	0.002	0.002	0.000	0.000	0.000	0.000
219	A	253	CYS	0	-0.061	-0.036	46.077	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	254	ASN	0	0.023	0.011	46.771	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	255	ILE	0	0.011	0.029	45.769	0.002	0.002	0.000	0.000	0.000	0.000
222	A	256	VAL	0	-0.037	0.004	41.679	0.002	0.002	0.000	0.000	0.000	0.000
223	A	257	LEU	0	-0.070	-0.050	44.222	0.002	0.002	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.052	-0.036	46.109	0.002	0.002	0.000	0.000	0.000	0.000
225	A	259	GLU	-1	-0.838	-0.887	42.583	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.817	-0.915	38.881	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.795	-0.887	42.821	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	262	LYS	1	0.833	0.902	39.997	0.026	0.026	0.000	0.000	0.000	0.000
229	A	263	ASN	0	0.034	0.016	38.897	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	264	PRO	0	0.087	0.046	38.793	0.001	0.001	0.000	0.000	0.000	0.000
231	A	265	LYS	1	0.956	0.974	35.775	0.092	0.092	0.000	0.000	0.000	0.000
232	A	266	ALA	0	0.035	0.021	40.556	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.010	0.015	43.622	0.001	0.001	0.000	0.000	0.000	0.000
234	A	268	PHE	0	0.012	-0.003	43.503	0.001	0.001	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.843	0.922	40.921	0.080	0.080	0.000	0.000	0.000	0.000
236	A	270	ARG	1	0.890	0.905	46.051	0.044	0.044	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.038	0.013	48.912	0.002	0.002	0.000	0.000	0.000	0.000
238	A	272	LYS	1	0.810	0.877	47.732	0.070	0.070	0.000	0.000	0.000	0.000
239	A	273	ALA	0	0.014	0.019	49.983	0.000	0.000	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.859	0.918	52.042	0.045	0.045	0.000	0.000	0.000	0.000
241	A	275	ALA	0	-0.027	-0.014	53.037	0.001	0.001	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.824	-0.856	52.408	-0.067	-0.067	0.000	0.000	0.000	0.000
243	A	277	LEU	0	0.012	0.014	55.930	0.001	0.001	0.000	0.000	0.000	0.000
244	A	278	GLY	0	0.011	0.011	58.442	0.002	0.002	0.000	0.000	0.000	0.000
245	A	279	GLN	0	0.033	0.035	57.656	0.000	0.000	0.000	0.000	0.000	0.000
246	A	280	MET	0	-0.006	-0.031	57.194	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.867	-0.914	57.263	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	282	SER	0	0.027	-0.013	56.417	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.031	-0.012	53.356	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	284	ARG	1	0.948	0.977	52.143	0.057	0.057	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.782	-0.863	52.217	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	286	ASP	-1	-0.758	-0.827	49.503	-0.049	-0.049	0.000	0.000	0.000	0.000
253	A	287	PHE	0	-0.029	-0.032	47.908	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	288	ARG	1	0.889	0.942	47.391	0.063	0.063	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.826	0.884	47.240	0.041	0.041	0.000	0.000	0.000	0.000
256	A	290	ALA	0	0.003	0.004	44.011	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	GLN	0	-0.020	0.013	42.594	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	292	LYS	1	0.817	0.916	40.681	0.046	0.046	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:35:ASN)