FMO DATABASE

FMODB ID: MNR2Z

Calculation Name: 3IWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IWP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NTM9

Base Structure: X-ray

Registration Date: 2023-09-22

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3023099.232974
FMO2-HF: Nuclear repulsion	2925962.27003
FMO2-HF: Total energy	-97136.962944
FMO2-MP2: Total energy	-97409.92421

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:24:ASN)

Summations of interaction energy for fragment #1(A:24: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.
2.487	-2.822	18.845	-5.805	-7.732	-0.014

Interaction energy analysis for fragmet #1(A:24:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.024

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	26	PHE	0	-0.042	-0.035	3.813	-0.270	1.363	-0.019	-0.669	-0.945	0.000
4	A	27	LEU	0	-0.014	0.040	2.354	-2.159	-1.272	2.777	-1.193	-2.471	0.001
5	A	28	MET	0	-0.032	-0.020	4.128	0.263	0.407	0.001	-0.037	-0.109	0.000
6	A	29	GLU	-1	-0.768	-0.852	7.870	1.464	1.464	0.000	0.000	0.000	0.000
7	A	30	VAL	0	-0.021	-0.011	10.263	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	31	CYS	0	-0.064	-0.041	13.952	0.068	0.068	0.000	0.000	0.000	0.000
9	A	32	VAL	0	-0.058	-0.039	16.684	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.845	-0.909	19.570	0.291	0.291	0.000	0.000	0.000	0.000
11	A	34	SER	0	-0.016	-0.026	22.673	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	35	VAL	0	0.095	0.033	22.086	0.026	0.026	0.000	0.000	0.000	0.000
13	A	36	GLU	-1	-0.823	-0.900	22.126	0.116	0.116	0.000	0.000	0.000	0.000
14	A	37	SER	0	-0.003	-0.003	20.726	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	38	ALA	0	0.044	0.033	18.121	0.000	0.000	0.000	0.000	0.000	0.000
16	A	39	VAL	0	0.016	0.017	17.607	0.008	0.008	0.000	0.000	0.000	0.000
17	A	40	ASN	0	-0.082	-0.076	18.619	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	41	ALA	0	0.012	0.002	14.751	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.752	-0.860	13.980	0.272	0.272	0.000	0.000	0.000	0.000
20	A	43	ARG	1	0.934	0.963	14.538	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.086	-0.051	16.031	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	45	GLY	0	-0.021	-0.019	12.393	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.013	-0.026	10.207	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.821	-0.907	6.166	-0.610	-0.610	0.000	0.000	0.000	0.000
25	A	48	ARG	1	0.796	0.888	5.620	-2.622	-2.622	0.000	0.000	0.000	0.000
26	A	49	ILE	0	-0.037	-0.013	9.975	-0.254	-0.254	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.826	-0.907	13.404	0.867	0.867	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.027	-0.028	15.142	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	53	SER	0	0.090	0.044	21.278	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.050	0.025	24.378	0.015	0.015	0.000	0.000	0.000	0.000
31	A	55	LEU	0	0.054	0.017	20.780	0.004	0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.099	-0.045	24.562	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	57	GLU	-1	-0.942	-0.970	26.841	0.210	0.210	0.000	0.000	0.000	0.000
34	A	58	GLY	0	-0.023	-0.011	23.221	0.007	0.007	0.000	0.000	0.000	0.000
35	A	59	GLY	0	-0.043	-0.016	21.819	0.039	0.039	0.000	0.000	0.000	0.000
36	A	60	THR	0	0.023	0.006	22.836	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.018	0.007	23.473	0.039	0.039	0.000	0.000	0.000	0.000
38	A	62	PRO	0	0.004	0.013	21.765	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.030	0.011	24.941	0.006	0.006	0.000	0.000	0.000	0.000
40	A	64	MET	0	0.071	0.026	23.855	0.029	0.029	0.000	0.000	0.000	0.000
41	A	65	GLY	0	0.015	0.009	26.126	0.011	0.011	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.029	-0.009	23.814	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.027	0.010	19.438	0.004	0.004	0.000	0.000	0.000	0.000
44	A	68	GLN	0	0.006	0.013	22.107	0.005	0.005	0.000	0.000	0.000	0.000
45	A	69	VAL	0	0.017	0.010	23.969	0.000	0.000	0.000	0.000	0.000	0.000
46	A	70	VAL	0	-0.035	-0.029	19.024	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.885	0.945	15.658	-0.847	-0.847	0.000	0.000	0.000	0.000
48	A	72	GLN	0	-0.047	-0.014	20.441	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.076	-0.039	21.598	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.070	-0.018	15.868	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	75	GLN	0	-0.049	-0.045	14.496	0.035	0.035	0.000	0.000	0.000	0.000
52	A	76	ILE	0	-0.080	0.000	11.084	0.133	0.133	0.000	0.000	0.000	0.000
53	A	77	PRO	0	-0.010	-0.009	8.269	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.004	-0.018	11.601	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.035	-0.013	9.828	0.103	0.103	0.000	0.000	0.000	0.000
56	A	80	VAL	0	0.004	0.001	14.693	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	81	MET	0	-0.020	0.002	18.146	0.010	0.010	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.059	-0.016	19.844	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	83	ARG	1	0.878	0.922	22.417	-0.338	-0.338	0.000	0.000	0.000	0.000
60	A	84	PRO	0	-0.007	0.001	24.691	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	85	ARG	1	0.776	0.867	28.016	-0.273	-0.273	0.000	0.000	0.000	0.000
62	A	86	GLY	0	0.062	0.040	27.933	0.020	0.020	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.032	-0.017	29.076	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.818	-0.884	28.217	0.252	0.252	0.000	0.000	0.000	0.000
65	A	89	PHE	0	0.006	-0.028	23.703	0.015	0.015	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.010	0.016	27.392	0.017	0.017	0.000	0.000	0.000	0.000
67	A	91	TYR	0	-0.019	-0.015	25.537	0.005	0.005	0.000	0.000	0.000	0.000
68	A	92	SER	0	0.035	0.018	31.180	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.827	-0.932	33.111	0.244	0.244	0.000	0.000	0.000	0.000
70	A	94	ARG	1	0.935	0.948	34.121	-0.177	-0.177	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.801	-0.868	31.087	0.257	0.257	0.000	0.000	0.000	0.000
72	A	96	ILE	0	0.051	0.006	28.920	0.026	0.026	0.000	0.000	0.000	0.000
73	A	97	GLU	-1	-1.006	-0.999	29.763	0.267	0.267	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.011	0.008	29.597	0.008	0.008	0.000	0.000	0.000	0.000
75	A	99	MET	0	-0.004	0.016	25.877	0.031	0.031	0.000	0.000	0.000	0.000
76	A	100	LYS	1	0.928	0.969	26.044	-0.308	-0.308	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.018	0.002	27.176	0.024	0.024	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.832	-0.933	25.493	0.388	0.388	0.000	0.000	0.000	0.000
79	A	103	ILE	0	-0.024	0.001	21.806	0.037	0.037	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.895	0.938	23.157	-0.371	-0.371	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.012	-0.012	25.164	0.011	0.011	0.000	0.000	0.000	0.000
82	A	106	ALA	0	0.054	0.016	21.092	0.001	0.001	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.814	0.921	20.073	-0.642	-0.642	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.053	-0.011	21.452	0.011	0.011	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.043	-0.032	23.511	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	110	GLY	0	0.012	0.008	19.684	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.031	-0.007	17.461	0.068	0.068	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.822	-0.917	12.306	1.203	1.203	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.001	-0.021	12.620	0.302	0.302	0.000	0.000	0.000	0.000
90	A	114	LEU	0	-0.032	-0.023	14.101	-0.204	-0.204	0.000	0.000	0.000	0.000
91	A	115	VAL	0	-0.017	0.012	14.161	0.140	0.140	0.000	0.000	0.000	0.000
92	A	116	PHE	0	0.053	0.031	16.907	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	117	GLY	0	-0.007	-0.019	20.243	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	118	ALA	0	-0.027	-0.025	21.249	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	119	LEU	0	-0.044	-0.035	23.508	0.015	0.015	0.000	0.000	0.000	0.000
96	A	120	THR	0	0.020	0.009	26.754	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.924	-0.978	30.076	0.174	0.174	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.918	-0.950	31.843	0.159	0.159	0.000	0.000	0.000	0.000
99	A	123	GLY	0	-0.015	0.012	28.175	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	124	HIS	0	0.005	0.000	26.244	0.011	0.011	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.014	0.005	21.026	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.848	-0.919	24.436	0.290	0.290	0.000	0.000	0.000	0.000
103	A	127	LYS	1	0.979	0.966	24.307	-0.302	-0.302	0.000	0.000	0.000	0.000
104	A	128	GLU	-1	-0.907	-0.940	25.759	0.299	0.299	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.039	0.016	26.411	0.030	0.030	0.000	0.000	0.000	0.000
106	A	130	CYS	0	-0.040	-0.030	21.994	0.039	0.039	0.000	0.000	0.000	0.000
107	A	131	MET	0	0.005	0.011	22.975	0.045	0.045	0.000	0.000	0.000	0.000
108	A	132	SER	0	-0.034	-0.010	24.744	0.018	0.018	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.013	-0.012	23.118	0.012	0.012	0.000	0.000	0.000	0.000
110	A	134	MET	0	0.037	0.023	17.888	0.075	0.075	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.039	-0.015	21.218	0.046	0.046	0.000	0.000	0.000	0.000
112	A	136	ILE	0	-0.059	-0.027	23.322	0.007	0.007	0.000	0.000	0.000	0.000
113	A	137	CYS	0	-0.016	-0.016	18.404	0.004	0.004	0.000	0.000	0.000	0.000
114	A	138	ARG	1	0.874	0.975	15.280	-1.007	-1.007	0.000	0.000	0.000	0.000
115	A	139	PRO	0	-0.034	-0.047	16.673	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.016	-0.003	14.603	0.142	0.142	0.000	0.000	0.000	0.000
117	A	141	PRO	0	0.011	0.018	10.172	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	142	VAL	0	-0.014	-0.012	12.744	-0.130	-0.130	0.000	0.000	0.000	0.000
119	A	143	THR	0	-0.028	-0.043	11.105	0.096	0.096	0.000	0.000	0.000	0.000
120	A	144	PHE	0	0.041	0.020	13.612	-0.114	-0.114	0.000	0.000	0.000	0.000
121	A	145	HIS	0	0.071	0.043	15.305	0.025	0.025	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.903	0.923	17.261	-0.363	-0.363	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.031	0.030	19.164	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	148	PHE	0	0.000	-0.007	17.773	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	149	ASP	-1	-0.769	-0.870	19.157	0.305	0.305	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.059	-0.023	21.423	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	151	VAL	0	-0.023	0.005	22.211	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	152	HIS	0	0.010	0.004	24.778	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	153	ASP	-1	-0.871	-0.952	24.715	0.146	0.146	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.041	0.012	20.178	0.021	0.021	0.000	0.000	0.000	0.000
131	A	155	MET	0	-0.022	-0.002	19.831	0.021	0.021	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.015	0.018	20.481	0.022	0.022	0.000	0.000	0.000	0.000
133	A	157	ALA	0	-0.012	-0.011	20.821	0.026	0.026	0.000	0.000	0.000	0.000
134	A	158	LEU	0	-0.023	-0.017	13.929	0.046	0.046	0.000	0.000	0.000	0.000
135	A	159	GLU	-1	-0.942	-0.970	17.279	0.345	0.345	0.000	0.000	0.000	0.000
136	A	160	THR	0	-0.040	-0.022	19.375	0.054	0.054	0.000	0.000	0.000	0.000
137	A	161	LEU	0	0.068	0.017	16.197	0.033	0.033	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.026	-0.008	13.777	0.081	0.081	0.000	0.000	0.000	0.000
139	A	163	THR	0	-0.080	-0.033	16.578	0.034	0.034	0.000	0.000	0.000	0.000
140	A	164	LEU	0	-0.076	-0.039	19.306	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.000	0.014	15.989	0.018	0.018	0.000	0.000	0.000	0.000
142	A	166	PHE	0	-0.018	-0.004	14.248	0.110	0.110	0.000	0.000	0.000	0.000
143	A	167	GLU	-1	-0.781	-0.895	9.568	1.661	1.661	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.848	0.917	4.987	-4.665	-4.665	0.000	0.000	0.000	0.000
145	A	169	VAL	0	0.042	0.031	10.331	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	170	LEU	0	-0.044	-0.014	11.635	0.016	0.016	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.065	-0.043	13.433	-0.101	-0.101	0.000	0.000	0.000	0.000
148	A	172	SER	0	-0.020	-0.046	15.247	0.008	0.008	0.000	0.000	0.000	0.000
149	A	173	GLY	0	-0.028	0.002	17.426	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	174	CYS	0	-0.053	-0.026	18.917	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	175	ASP	-1	-0.775	-0.860	21.612	0.077	0.077	0.000	0.000	0.000	0.000
152	A	176	SER	0	-0.112	-0.069	22.826	0.026	0.026	0.000	0.000	0.000	0.000
153	A	177	SER	0	-0.082	-0.057	21.073	0.007	0.007	0.000	0.000	0.000	0.000
154	A	178	ALA	0	0.044	0.015	16.084	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	179	LEU	0	-0.035	-0.028	18.118	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.942	-0.957	19.790	0.014	0.014	0.000	0.000	0.000	0.000
157	A	181	GLY	0	0.070	0.051	20.205	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.060	-0.035	15.026	0.013	0.013	0.000	0.000	0.000	0.000
159	A	183	PRO	0	-0.004	-0.001	17.266	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.003	0.007	18.700	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	185	ILE	0	0.059	0.006	12.058	0.018	0.018	0.000	0.000	0.000	0.000
162	A	186	LYS	1	0.851	0.952	14.006	0.237	0.237	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.947	0.971	14.669	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	188	LEU	0	0.008	0.016	14.679	0.004	0.004	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.053	0.024	9.523	0.047	0.047	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.921	-0.961	11.905	-0.210	-0.210	0.000	0.000	0.000	0.000
167	A	191	GLN	0	-0.030	-0.033	14.320	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.020	0.003	11.513	0.021	0.021	0.000	0.000	0.000	0.000
169	A	193	LYS	1	0.856	0.935	12.075	0.020	0.020	0.000	0.000	0.000	0.000
170	A	194	GLY	0	0.011	0.005	8.159	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.864	0.946	8.718	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.015	0.025	10.053	0.157	0.157	0.000	0.000	0.000	0.000
173	A	197	VAL	0	-0.043	-0.020	5.107	-0.247	-0.247	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.006	-0.007	7.541	0.086	0.086	0.000	0.000	0.000	0.000
175	A	199	MET	0	-0.045	0.005	8.421	0.051	0.051	0.000	0.000	0.000	0.000
176	A	200	PRO	0	0.016	0.013	9.650	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.032	-0.006	12.340	0.080	0.080	0.000	0.000	0.000	0.000
178	A	202	GLY	0	-0.024	-0.009	15.073	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	203	GLY	0	0.011	-0.004	18.814	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.001	0.038	13.545	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	205	THR	0	-0.081	-0.045	17.587	0.005	0.005	0.000	0.000	0.000	0.000
182	A	206	ASP	-1	-0.855	-0.947	17.379	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	207	ARG	1	0.973	0.977	18.745	0.012	0.012	0.000	0.000	0.000	0.000
184	A	208	ASN	0	-0.073	-0.043	18.052	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	209	LEU	0	0.079	0.051	11.888	0.013	0.013	0.000	0.000	0.000	0.000
186	A	210	GLN	0	-0.002	-0.017	14.176	0.042	0.042	0.000	0.000	0.000	0.000
187	A	211	ARG	1	0.919	0.955	14.853	0.116	0.116	0.000	0.000	0.000	0.000
188	A	212	ILE	0	0.035	0.030	12.761	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.002	0.032	8.931	0.044	0.044	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.810	-0.904	11.483	-0.591	-0.591	0.000	0.000	0.000	0.000
191	A	215	GLY	0	-0.040	-0.003	13.647	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.069	-0.093	11.589	0.064	0.064	0.000	0.000	0.000	0.000
193	A	217	GLY	0	-0.008	0.005	9.739	0.020	0.020	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.018	-0.004	7.461	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	219	THR	0	0.024	0.006	2.003	7.147	-2.252	16.017	-3.271	-3.347	-0.015
196	A	220	GLU	-1	-0.747	-0.869	3.167	3.677	5.103	0.069	-0.635	-0.860	0.000
197	A	221	PHE	0	0.035	-0.002	5.725	-0.594	-0.594	0.000	0.000	0.000	0.000
198	A	222	HIS	1	0.854	0.910	9.478	-0.688	-0.688	0.000	0.000	0.000	0.000
199	A	223	CYS	0	-0.027	-0.006	12.249	-0.152	-0.152	0.000	0.000	0.000	0.000
200	A	224	SER	0	-0.001	-0.010	15.040	0.050	0.050	0.000	0.000	0.000	0.000
201	A	225	ALA	0	0.054	0.016	16.829	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	226	ARG	1	0.924	0.982	18.869	-0.308	-0.308	0.000	0.000	0.000	0.000
203	A	227	SER	0	-0.052	-0.009	22.263	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	228	THR	0	0.005	0.003	25.566	0.019	0.019	0.000	0.000	0.000	0.000
205	A	229	ARG	1	0.883	0.947	28.399	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.786	-0.889	31.372	0.055	0.055	0.000	0.000	0.000	0.000
207	A	231	SER	0	0.020	0.036	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	232	GLY	0	0.018	0.000	36.227	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	233	MET	0	-0.034	-0.023	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.974	0.995	41.027	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.013	0.015	44.180	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	236	ARG	1	0.796	0.856	39.156	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	237	ASN	0	0.038	0.029	45.366	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	238	SER	0	0.005	-0.012	45.234	0.004	0.004	0.000	0.000	0.000	0.000
215	A	239	SER	0	-0.048	-0.025	46.099	0.002	0.002	0.000	0.000	0.000	0.000
216	A	240	VAL	0	-0.009	0.007	44.056	0.001	0.001	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.049	0.011	41.941	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	242	MET	0	-0.055	-0.018	39.018	0.002	0.002	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.019	0.009	38.052	0.004	0.004	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.026	-0.007	36.884	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.007	-0.008	38.867	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.055	0.022	41.949	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	247	SER	0	-0.025	0.028	37.547	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	248	CYS	0	-0.027	-0.037	38.276	0.003	0.003	0.000	0.000	0.000	0.000
225	A	249	SER	0	-0.042	0.187	35.704	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	250	GLU	-1	-0.785	-1.078	37.741	0.094	0.094	0.000	0.000	0.000	0.000
227	A	251	TYR	0	-0.064	-0.062	37.409	0.003	0.003	0.000	0.000	0.000	0.000
228	A	252	SER	0	-0.015	0.003	32.990	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.016	0.007	29.729	0.010	0.010	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.945	0.967	25.820	-0.148	-0.148	0.000	0.000	0.000	0.000
231	A	255	VAL	0	0.006	0.019	23.925	0.021	0.021	0.000	0.000	0.000	0.000
232	A	256	THR	0	-0.044	-0.034	18.734	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.791	-0.892	20.730	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	258	VAL	0	0.038	0.005	19.246	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	259	THR	0	-0.042	-0.018	18.775	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	260	LYS	1	0.901	0.915	19.496	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	261	VAL	0	0.003	0.024	14.120	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	262	ARG	1	0.971	0.988	14.649	0.142	0.142	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.069	-0.032	15.809	-0.081	-0.081	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.038	0.012	13.554	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	265	ASN	0	0.013	0.014	9.676	-0.206	-0.206	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.010	-0.005	12.077	-0.180	-0.180	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.014	-0.007	14.519	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	268	ALA	0	0.024	0.009	9.126	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.894	0.933	10.249	1.027	1.027	0.000	0.000	0.000	0.000
246	A	270	ASN	0	-0.093	-0.035	11.551	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	271	ILE	0	-0.018	0.020	11.291	0.014	0.014	0.000	0.000	0.000	0.000
248	A	272	LEU	0	-0.006	0.001	9.856	-0.100	-0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASN)