FMO DATABASE

FMODB ID: 76YZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3023168.320457
FMO2-HF: Nuclear repulsion	2926029.219735
FMO2-HF: Total energy	-97139.100722
FMO2-MP2: Total energy	-97411.859754

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.
0.024999999999997	-10.88	30.783	-12.201	-7.68	0

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 : 0.011 / 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	26	PHE	0	-0.026	-0.028	3.813	0.269	2.037	-0.020	-0.729	-1.019	0.000
4	A	27	LEU	0	-0.038	0.016	2.263	-1.329	0.080	1.655	-1.023	-2.042	-0.003
5	A	28	MET	0	-0.042	-0.029	4.196	0.827	1.017	0.001	-0.056	-0.136	0.000
6	A	29	GLU	-1	-0.746	-0.842	7.921	1.650	1.650	0.000	0.000	0.000	0.000
7	A	30	VAL	0	-0.019	-0.016	10.271	-0.119	-0.119	0.000	0.000	0.000	0.000
8	A	31	CYS	0	-0.045	-0.015	13.966	0.131	0.131	0.000	0.000	0.000	0.000
9	A	32	VAL	0	-0.026	-0.012	16.749	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.791	-0.883	19.563	0.210	0.210	0.000	0.000	0.000	0.000
11	A	34	SER	0	0.006	-0.015	22.636	0.004	0.004	0.000	0.000	0.000	0.000
12	A	35	VAL	0	0.097	0.039	22.070	0.013	0.013	0.000	0.000	0.000	0.000
13	A	36	GLU	-1	-0.756	-0.842	22.117	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	37	SER	0	0.003	-0.008	20.792	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	38	ALA	0	0.053	0.044	18.111	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	39	VAL	0	0.018	0.010	17.602	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	40	ASN	0	-0.079	-0.058	18.631	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	41	ALA	0	0.024	0.013	14.833	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.745	-0.866	13.984	0.013	0.013	0.000	0.000	0.000	0.000
20	A	43	ARG	1	0.917	0.948	14.564	0.039	0.039	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.053	-0.035	16.086	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	45	GLY	0	-0.038	-0.024	12.441	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.023	-0.014	10.261	-0.240	-0.240	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.817	-0.904	6.155	-2.064	-2.064	0.000	0.000	0.000	0.000
25	A	48	ARG	1	0.755	0.851	5.376	-2.604	-2.604	0.000	0.000	0.000	0.000
26	A	49	ILE	0	-0.025	-0.009	9.939	-0.305	-0.305	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.820	-0.908	13.395	0.906	0.906	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.030	-0.024	15.186	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	53	SER	0	0.084	0.037	21.324	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.022	0.012	24.425	0.015	0.015	0.000	0.000	0.000	0.000
31	A	55	LEU	0	0.056	0.021	20.738	0.005	0.005	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.095	-0.039	24.626	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	57	GLU	-1	-0.934	-0.970	26.886	0.210	0.210	0.000	0.000	0.000	0.000
34	A	58	GLY	0	-0.028	-0.010	23.131	0.017	0.017	0.000	0.000	0.000	0.000
35	A	59	GLY	0	-0.040	-0.011	21.862	0.043	0.043	0.000	0.000	0.000	0.000
36	A	60	THR	0	0.006	-0.004	22.879	0.013	0.013	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.030	-0.011	23.498	0.030	0.030	0.000	0.000	0.000	0.000
38	A	62	PRO	0	-0.015	-0.001	21.758	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.027	0.007	24.970	0.012	0.012	0.000	0.000	0.000	0.000
40	A	64	MET	0	0.062	0.021	24.108	0.026	0.026	0.000	0.000	0.000	0.000
41	A	65	GLY	0	0.023	0.014	26.128	0.010	0.010	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.041	-0.021	23.868	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.043	0.022	19.521	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	68	GLN	0	0.026	0.023	22.107	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	69	VAL	0	0.029	0.019	23.964	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	70	VAL	0	-0.030	-0.017	19.032	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.820	0.893	15.567	-0.900	-0.900	0.000	0.000	0.000	0.000
48	A	72	GLN	0	-0.085	-0.040	20.432	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.084	-0.050	21.573	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.077	-0.027	16.040	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	75	GLN	0	-0.032	-0.028	14.779	0.061	0.061	0.000	0.000	0.000	0.000
52	A	76	ILE	0	-0.070	-0.001	11.013	0.151	0.151	0.000	0.000	0.000	0.000
53	A	77	PRO	0	-0.023	-0.016	8.280	0.014	0.014	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.014	-0.012	11.598	-0.142	-0.142	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.039	-0.014	9.561	0.141	0.141	0.000	0.000	0.000	0.000
56	A	80	VAL	0	0.008	0.000	14.704	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	81	MET	0	-0.008	0.014	18.156	0.045	0.045	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.053	-0.018	19.857	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	83	ARG	1	0.882	0.918	22.414	-0.340	-0.340	0.000	0.000	0.000	0.000
60	A	84	PRO	0	0.003	0.008	24.697	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	85	ARG	1	0.790	0.869	28.044	-0.318	-0.318	0.000	0.000	0.000	0.000
62	A	86	GLY	0	0.063	0.042	27.952	0.024	0.024	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.038	-0.015	29.104	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.818	-0.897	28.222	0.298	0.298	0.000	0.000	0.000	0.000
65	A	89	PHE	0	0.001	-0.031	24.127	0.015	0.015	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.018	0.026	27.534	0.031	0.031	0.000	0.000	0.000	0.000
67	A	91	TYR	0	-0.045	-0.021	25.744	0.002	0.002	0.000	0.000	0.000	0.000
68	A	92	SER	0	0.025	-0.021	31.162	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.863	-0.946	33.086	0.310	0.310	0.000	0.000	0.000	0.000
70	A	94	ARG	1	0.964	0.970	34.090	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.772	-0.825	31.120	0.302	0.302	0.000	0.000	0.000	0.000
72	A	96	ILE	0	0.044	-0.002	29.204	0.031	0.031	0.000	0.000	0.000	0.000
73	A	97	GLU	-1	-0.994	-0.995	29.731	0.322	0.322	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.010	0.005	29.694	0.008	0.008	0.000	0.000	0.000	0.000
75	A	99	MET	0	-0.005	0.016	25.814	0.032	0.032	0.000	0.000	0.000	0.000
76	A	100	LYS	1	0.899	0.948	26.017	-0.414	-0.414	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.027	-0.001	27.172	0.027	0.027	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.769	-0.883	25.268	0.439	0.439	0.000	0.000	0.000	0.000
79	A	103	ILE	0	-0.028	-0.003	21.845	0.035	0.035	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.895	0.940	23.148	-0.460	-0.460	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.021	-0.017	25.150	0.009	0.009	0.000	0.000	0.000	0.000
82	A	106	ALA	0	0.059	0.016	21.116	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.783	0.883	19.968	-0.781	-0.781	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.063	-0.014	21.436	0.006	0.006	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.028	-0.028	23.496	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	110	GLY	0	0.002	0.008	19.664	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.011	0.001	17.463	0.059	0.059	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.780	-0.873	12.363	1.204	1.204	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.008	-0.018	12.606	0.365	0.365	0.000	0.000	0.000	0.000
90	A	114	LEU	0	-0.051	-0.033	14.098	-0.251	-0.251	0.000	0.000	0.000	0.000
91	A	115	VAL	0	-0.005	0.023	14.200	0.193	0.193	0.000	0.000	0.000	0.000
92	A	116	PHE	0	0.042	0.016	16.894	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	117	GLY	0	-0.008	0.001	20.235	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	118	ALA	0	-0.027	-0.026	21.326	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	119	LEU	0	-0.051	-0.041	24.080	0.033	0.033	0.000	0.000	0.000	0.000
96	A	120	THR	0	0.005	0.005	27.232	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.922	-0.975	30.546	0.232	0.232	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.943	-0.964	32.223	0.240	0.240	0.000	0.000	0.000	0.000
99	A	123	GLY	0	0.003	0.019	28.562	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	124	HIS	0	-0.005	-0.005	26.831	0.024	0.024	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.012	0.004	21.695	0.003	0.003	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.833	-0.909	25.099	0.409	0.409	0.000	0.000	0.000	0.000
103	A	127	LYS	1	0.960	0.968	24.753	-0.511	-0.511	0.000	0.000	0.000	0.000
104	A	128	GLU	-1	-0.908	-0.942	26.103	0.423	0.423	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.032	0.014	26.339	0.036	0.036	0.000	0.000	0.000	0.000
106	A	130	CYS	0	-0.040	-0.037	22.201	0.043	0.043	0.000	0.000	0.000	0.000
107	A	131	MET	0	0.002	0.009	22.948	0.060	0.060	0.000	0.000	0.000	0.000
108	A	132	SER	0	0.006	0.004	24.699	0.018	0.018	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.001	-0.001	23.109	0.008	0.008	0.000	0.000	0.000	0.000
110	A	134	MET	0	0.031	0.025	17.132	0.059	0.059	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.046	-0.020	21.204	0.051	0.051	0.000	0.000	0.000	0.000
112	A	136	ILE	0	-0.056	-0.025	23.302	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	CYS	0	-0.005	0.012	18.445	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	138	ARG	1	0.827	0.931	14.694	-1.498	-1.498	0.000	0.000	0.000	0.000
115	A	139	PRO	0	-0.016	-0.034	16.613	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.001	0.011	14.582	0.193	0.193	0.000	0.000	0.000	0.000
117	A	141	PRO	0	0.007	0.020	10.269	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	142	VAL	0	-0.016	-0.025	12.733	-0.220	-0.220	0.000	0.000	0.000	0.000
119	A	143	THR	0	-0.052	-0.044	10.972	0.181	0.181	0.000	0.000	0.000	0.000
120	A	144	PHE	0	0.039	0.010	13.584	-0.187	-0.187	0.000	0.000	0.000	0.000
121	A	145	HIS	0	0.083	0.036	15.610	0.036	0.036	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.865	0.908	17.377	-0.342	-0.342	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.039	0.032	19.164	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	148	PHE	0	0.014	-0.003	18.033	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	149	ASP	-1	-0.773	-0.877	19.022	0.350	0.350	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.062	-0.025	21.456	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	151	VAL	0	-0.028	0.002	22.179	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	152	HIS	0	0.022	0.011	25.084	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	153	ASP	-1	-0.861	-0.943	24.939	0.293	0.293	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.046	0.008	20.356	0.042	0.042	0.000	0.000	0.000	0.000
131	A	155	MET	0	-0.003	0.012	19.513	0.044	0.044	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.027	0.020	21.034	0.058	0.058	0.000	0.000	0.000	0.000
133	A	157	ALA	0	-0.009	-0.007	21.313	0.044	0.044	0.000	0.000	0.000	0.000
134	A	158	LEU	0	-0.015	-0.015	14.595	0.075	0.075	0.000	0.000	0.000	0.000
135	A	159	GLU	-1	-0.847	-0.903	18.112	0.778	0.778	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.003	-0.003	20.259	0.050	0.050	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.015	-0.008	17.183	0.034	0.034	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.010	0.002	14.359	0.131	0.131	0.000	0.000	0.000	0.000
139	A	163	THR	0	-0.070	-0.052	17.506	0.026	0.026	0.000	0.000	0.000	0.000
140	A	164	LEU	0	-0.070	-0.034	19.992	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.006	0.020	16.509	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	166	PHE	0	-0.013	-0.008	14.661	0.117	0.117	0.000	0.000	0.000	0.000
143	A	167	GLU	-1	-0.744	-0.859	9.424	2.353	2.353	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.853	0.919	4.716	-6.035	-5.974	-0.001	-0.002	-0.058	0.000
145	A	169	VAL	0	0.021	0.022	10.700	-0.280	-0.280	0.000	0.000	0.000	0.000
146	A	170	LEU	0	-0.031	-0.003	11.828	0.012	0.012	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.047	-0.038	13.508	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	172	SER	0	-0.005	-0.041	14.913	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	173	GLY	0	-0.005	0.003	17.223	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	174	CYS	0	-0.069	-0.020	18.738	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	175	ASP	-1	-0.759	-0.838	21.320	0.059	0.059	0.000	0.000	0.000	0.000
152	A	176	SER	0	-0.124	-0.084	22.437	0.018	0.018	0.000	0.000	0.000	0.000
153	A	177	SER	0	-0.081	-0.061	20.429	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	178	ALA	0	0.026	0.006	15.371	0.010	0.010	0.000	0.000	0.000	0.000
155	A	179	LEU	0	-0.039	-0.022	17.444	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.891	-0.934	19.223	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	181	GLY	0	0.050	0.037	19.807	0.005	0.005	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.057	-0.031	15.078	0.036	0.036	0.000	0.000	0.000	0.000
159	A	183	PRO	0	-0.001	-0.004	17.244	0.014	0.014	0.000	0.000	0.000	0.000
160	A	184	LEU	0	-0.005	0.005	18.809	0.016	0.016	0.000	0.000	0.000	0.000
161	A	185	ILE	0	0.027	0.000	12.253	0.060	0.060	0.000	0.000	0.000	0.000
162	A	186	LYS	1	0.859	0.946	14.119	0.238	0.238	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.944	0.963	14.769	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.012	0.008	14.998	0.046	0.046	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.045	0.016	9.544	0.154	0.154	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.900	-0.941	11.988	0.054	0.054	0.000	0.000	0.000	0.000
167	A	191	GLN	0	-0.057	-0.043	14.401	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.044	0.023	11.715	0.021	0.021	0.000	0.000	0.000	0.000
169	A	193	LYS	1	0.830	0.913	12.083	-0.353	-0.353	0.000	0.000	0.000	0.000
170	A	194	GLY	0	0.008	0.005	8.340	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.790	0.894	9.249	-0.388	-0.388	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.012	0.021	11.009	0.141	0.141	0.000	0.000	0.000	0.000
173	A	197	VAL	0	-0.041	-0.023	5.731	-0.156	-0.156	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.022	-0.011	8.354	-0.321	-0.321	0.000	0.000	0.000	0.000
175	A	199	MET	0	-0.048	0.003	8.475	-0.069	-0.069	0.000	0.000	0.000	0.000
176	A	200	PRO	0	0.033	0.016	9.035	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.026	-0.002	11.695	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	202	GLY	0	-0.026	-0.006	14.451	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	203	GLY	0	0.014	-0.004	17.995	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.001	0.030	12.799	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	205	THR	0	-0.061	-0.039	16.629	0.031	0.031	0.000	0.000	0.000	0.000
182	A	206	ASP	-1	-0.831	-0.930	16.718	-0.421	-0.421	0.000	0.000	0.000	0.000
183	A	207	ARG	1	0.903	0.941	18.365	0.218	0.218	0.000	0.000	0.000	0.000
184	A	208	ASN	0	-0.038	-0.027	17.533	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	209	LEU	0	0.075	0.054	11.065	0.049	0.049	0.000	0.000	0.000	0.000
186	A	210	GLN	0	-0.022	-0.012	13.583	0.015	0.015	0.000	0.000	0.000	0.000
187	A	211	ARG	1	0.926	0.956	14.608	0.311	0.311	0.000	0.000	0.000	0.000
188	A	212	ILE	0	0.039	0.029	12.232	0.024	0.024	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.008	0.020	8.050	0.099	0.099	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.829	-0.920	11.245	-0.829	-0.829	0.000	0.000	0.000	0.000
191	A	215	GLY	0	-0.020	0.004	13.722	0.042	0.042	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.068	-0.075	11.361	0.112	0.112	0.000	0.000	0.000	0.000
193	A	217	GLY	0	-0.016	-0.002	9.815	0.142	0.142	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.021	0.001	7.581	0.003	0.003	0.000	0.000	0.000	0.000
195	A	219	THR	0	0.028	-0.012	1.505	3.039	-12.732	29.068	-9.755	-3.542	0.007
196	A	220	GLU	-1	-0.754	-0.848	2.923	4.002	5.400	0.081	-0.634	-0.845	-0.004
197	A	221	PHE	0	0.021	-0.008	4.944	0.356	0.396	-0.001	-0.002	-0.038	0.000
198	A	222	HIS	1	0.858	0.916	8.595	-0.577	-0.577	0.000	0.000	0.000	0.000
199	A	223	CYS	0	-0.026	-0.006	11.725	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.004	0.003	14.710	0.083	0.083	0.000	0.000	0.000	0.000
201	A	225	ALA	0	0.064	0.017	16.876	0.005	0.005	0.000	0.000	0.000	0.000
202	A	226	ARG	1	0.823	0.903	18.926	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	227	SER	0	-0.077	-0.043	22.310	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	228	THR	0	0.007	-0.002	25.620	0.026	0.026	0.000	0.000	0.000	0.000
205	A	229	ARG	1	0.813	0.881	27.468	0.017	0.017	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.767	-0.863	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	SER	0	0.026	0.037	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	232	GLY	0	-0.026	-0.022	36.256	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	233	MET	0	-0.019	-0.017	38.178	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.978	0.993	41.050	0.014	0.014	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.010	0.014	44.209	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	236	ARG	1	0.778	0.850	39.456	0.011	0.011	0.000	0.000	0.000	0.000
213	A	237	ASN	0	0.054	0.035	45.270	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	238	SER	0	0.006	-0.008	45.260	0.005	0.005	0.000	0.000	0.000	0.000
215	A	239	SER	0	-0.043	-0.033	46.122	0.003	0.003	0.000	0.000	0.000	0.000
216	A	240	VAL	0	-0.015	0.003	43.954	0.003	0.003	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.017	0.000	42.059	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	MET	0	-0.053	-0.019	39.116	0.006	0.006	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.009	0.004	38.114	0.007	0.007	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.032	-0.014	36.815	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.003	-0.009	38.926	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.052	0.029	41.867	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	247	SER	0	-0.017	0.023	37.419	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	248	CYS	0	-0.027	-0.031	38.182	0.002	0.002	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.001	0.035	35.302	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	250	GLU	-1	-0.866	-0.949	37.768	0.054	0.054	0.000	0.000	0.000	0.000
227	A	251	TYR	0	0.003	-0.034	37.474	0.004	0.004	0.000	0.000	0.000	0.000
228	A	252	SER	0	-0.028	0.002	33.210	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.027	0.009	29.759	0.013	0.013	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.943	0.971	25.971	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	255	VAL	0	0.013	0.015	24.095	0.024	0.024	0.000	0.000	0.000	0.000
232	A	256	THR	0	0.024	0.004	18.819	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.817	-0.890	20.791	-0.220	-0.220	0.000	0.000	0.000	0.000
234	A	258	VAL	0	0.046	0.006	19.301	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	259	THR	0	-0.055	-0.032	18.842	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	260	LYS	1	0.902	0.937	19.627	0.124	0.124	0.000	0.000	0.000	0.000
237	A	261	VAL	0	0.003	0.017	14.073	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	262	ARG	1	0.943	0.975	14.732	0.391	0.391	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.045	-0.025	15.907	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.009	0.006	13.688	-0.076	-0.076	0.000	0.000	0.000	0.000
241	A	265	ASN	0	0.045	0.032	9.498	-0.218	-0.218	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.005	-0.001	12.193	-0.253	-0.253	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.012	-0.007	14.015	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	268	ALA	0	0.023	0.008	9.059	-0.051	-0.051	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.865	0.911	9.868	1.805	1.805	0.000	0.000	0.000	0.000
246	A	270	ASN	0	-0.087	-0.031	11.679	0.048	0.048	0.000	0.000	0.000	0.000
247	A	271	ILE	0	-0.026	0.010	11.190	0.075	0.075	0.000	0.000	0.000	0.000
248	A	272	LEU	0	0.003	0.009	9.838	-0.106	-0.106	0.000	0.000	0.000	0.000

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