FMO DATABASE

FMODB ID: 2N45R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3026526.330811
FMO2-HF: Nuclear repulsion	2929386.01466
FMO2-HF: Total energy	-97140.316151
FMO2-MP2: Total energy	-97412.923886

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.
-7.907	-5.394	14.371	-7.813	-9.069	-0.019

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 : -0.005 / q_NPA : -0.015

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	-0.034	-0.009	3.879	0.188	2.630	-0.020	-1.297	-1.125	0.000
4	A	27	LEU	0	-0.019	0.014	2.348	-0.298	0.896	1.942	-0.984	-2.151	-0.002
5	A	28	MET	0	-0.041	-0.011	4.390	0.613	0.753	0.000	-0.026	-0.113	0.000
6	A	29	GLU	-1	-0.755	-0.849	8.093	1.720	1.720	0.000	0.000	0.000	0.000
7	A	30	VAL	0	-0.020	-0.029	10.279	-0.206	-0.206	0.000	0.000	0.000	0.000
8	A	31	CYS	0	-0.050	0.008	14.100	0.140	0.140	0.000	0.000	0.000	0.000
9	A	32	VAL	0	-0.001	-0.010	16.937	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.784	-0.883	19.351	0.227	0.227	0.000	0.000	0.000	0.000
11	A	34	SER	0	-0.019	-0.017	22.296	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	35	VAL	0	0.085	0.033	22.033	0.009	0.009	0.000	0.000	0.000	0.000
13	A	36	GLU	-1	-0.742	-0.828	22.235	0.039	0.039	0.000	0.000	0.000	0.000
14	A	37	SER	0	0.015	0.003	20.462	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	38	ALA	0	0.035	0.025	17.835	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	39	VAL	0	0.036	0.022	17.474	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	40	ASN	0	-0.081	-0.049	18.904	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	41	ALA	0	0.023	0.021	14.647	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.720	-0.841	13.948	0.307	0.307	0.000	0.000	0.000	0.000
20	A	43	ARG	1	0.889	0.935	14.990	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.031	-0.018	16.574	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	45	GLY	0	-0.018	-0.016	12.830	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.026	-0.025	10.513	-0.219	-0.219	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.823	-0.906	5.967	-1.458	-1.458	0.000	0.000	0.000	0.000
25	A	48	ARG	1	0.750	0.851	4.936	-2.573	-2.573	0.000	0.000	0.000	0.000
26	A	49	ILE	0	-0.040	-0.023	9.665	-0.399	-0.399	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.803	-0.915	13.127	0.916	0.916	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.006	-0.011	15.105	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	53	SER	0	0.077	0.039	21.162	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.051	0.017	24.210	0.008	0.008	0.000	0.000	0.000	0.000
31	A	55	LEU	0	0.015	0.008	20.517	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.063	-0.032	24.291	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	57	GLU	-1	-0.842	-0.913	26.654	0.219	0.219	0.000	0.000	0.000	0.000
34	A	58	GLY	0	-0.033	-0.009	22.853	0.009	0.009	0.000	0.000	0.000	0.000
35	A	59	GLY	0	-0.033	-0.001	21.429	0.033	0.033	0.000	0.000	0.000	0.000
36	A	60	THR	0	-0.044	-0.031	22.689	0.011	0.011	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.022	-0.031	23.700	0.031	0.031	0.000	0.000	0.000	0.000
38	A	62	PRO	0	-0.038	-0.005	21.620	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.019	0.006	24.880	0.016	0.016	0.000	0.000	0.000	0.000
40	A	64	MET	0	0.046	0.026	23.735	0.025	0.025	0.000	0.000	0.000	0.000
41	A	65	GLY	0	0.036	0.030	25.830	0.017	0.017	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.020	-0.021	23.478	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.022	0.007	19.542	0.002	0.002	0.000	0.000	0.000	0.000
44	A	68	GLN	0	0.022	0.014	22.089	0.012	0.012	0.000	0.000	0.000	0.000
45	A	69	VAL	0	0.004	0.015	24.086	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	70	VAL	0	-0.012	-0.004	18.929	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.836	0.906	15.358	-1.114	-1.114	0.000	0.000	0.000	0.000
48	A	72	GLN	0	-0.072	-0.043	20.184	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.085	-0.053	21.535	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.081	-0.034	16.013	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	75	GLN	0	-0.077	-0.049	14.918	0.042	0.042	0.000	0.000	0.000	0.000
52	A	76	ILE	0	-0.050	-0.011	10.869	0.208	0.208	0.000	0.000	0.000	0.000
53	A	77	PRO	0	-0.036	-0.021	8.198	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.013	-0.006	11.514	-0.138	-0.138	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.016	0.002	9.108	0.113	0.113	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.012	-0.009	14.298	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	81	MET	0	0.003	0.008	17.646	0.053	0.053	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.048	-0.022	19.637	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	83	ARG	1	0.867	0.894	22.124	-0.308	-0.308	0.000	0.000	0.000	0.000
60	A	84	PRO	0	-0.004	0.005	24.678	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	85	ARG	1	0.798	0.878	27.991	-0.284	-0.284	0.000	0.000	0.000	0.000
62	A	86	GLY	0	0.053	0.036	27.785	0.019	0.019	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.036	-0.011	28.860	0.000	0.000	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.818	-0.896	27.702	0.254	0.254	0.000	0.000	0.000	0.000
65	A	89	PHE	0	0.021	-0.013	23.556	0.021	0.021	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.025	0.031	27.351	0.028	0.028	0.000	0.000	0.000	0.000
67	A	91	TYR	0	-0.087	-0.051	25.686	0.004	0.004	0.000	0.000	0.000	0.000
68	A	92	SER	0	0.038	-0.009	30.887	0.004	0.004	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.856	-0.943	32.889	0.285	0.285	0.000	0.000	0.000	0.000
70	A	94	ARG	1	0.962	0.964	33.701	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.809	-0.853	30.808	0.275	0.275	0.000	0.000	0.000	0.000
72	A	96	ILE	0	0.016	-0.009	28.862	0.035	0.035	0.000	0.000	0.000	0.000
73	A	97	GLU	-1	-0.948	-0.968	29.244	0.321	0.321	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.010	0.008	29.250	0.018	0.018	0.000	0.000	0.000	0.000
75	A	99	MET	0	-0.003	0.014	25.378	0.035	0.035	0.000	0.000	0.000	0.000
76	A	100	LYS	1	0.883	0.934	25.659	-0.401	-0.401	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.032	-0.005	27.379	0.023	0.023	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.808	-0.893	24.875	0.466	0.466	0.000	0.000	0.000	0.000
79	A	103	ILE	0	-0.007	-0.007	21.645	0.042	0.042	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.897	0.955	22.882	-0.464	-0.464	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.002	-0.003	24.951	0.014	0.014	0.000	0.000	0.000	0.000
82	A	106	ALA	0	0.068	0.018	20.759	0.005	0.005	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.782	0.877	19.656	-0.831	-0.831	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.072	-0.018	21.253	0.014	0.014	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.024	-0.030	23.735	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	110	GLY	0	0.003	0.014	19.875	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.007	-0.008	17.424	0.054	0.054	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.788	-0.869	12.134	1.457	1.457	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.014	-0.014	12.506	0.385	0.385	0.000	0.000	0.000	0.000
90	A	114	LEU	0	-0.065	-0.022	14.080	-0.232	-0.232	0.000	0.000	0.000	0.000
91	A	115	VAL	0	-0.003	0.004	14.083	0.128	0.128	0.000	0.000	0.000	0.000
92	A	116	PHE	0	0.037	0.011	16.701	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	117	GLY	0	0.029	0.009	18.953	0.045	0.045	0.000	0.000	0.000	0.000
94	A	118	ALA	0	-0.030	-0.018	21.512	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	119	LEU	0	-0.042	-0.028	24.012	0.023	0.023	0.000	0.000	0.000	0.000
96	A	120	THR	0	0.021	0.002	27.096	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.929	-0.977	30.189	0.189	0.189	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.963	-0.968	31.913	0.185	0.185	0.000	0.000	0.000	0.000
99	A	123	GLY	0	0.008	0.019	28.583	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	124	HIS	0	-0.019	-0.017	26.322	0.015	0.015	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.005	0.000	21.155	0.004	0.004	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.815	-0.888	24.532	0.358	0.358	0.000	0.000	0.000	0.000
103	A	127	LYS	1	0.934	0.958	24.887	-0.413	-0.413	0.000	0.000	0.000	0.000
104	A	128	GLU	-1	-0.906	-0.942	25.884	0.390	0.390	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.030	0.022	26.139	0.036	0.036	0.000	0.000	0.000	0.000
106	A	130	CYS	0	-0.027	-0.029	22.094	0.046	0.046	0.000	0.000	0.000	0.000
107	A	131	MET	0	-0.015	-0.007	22.977	0.058	0.058	0.000	0.000	0.000	0.000
108	A	132	SER	0	0.018	0.005	24.647	0.024	0.024	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.012	0.012	22.727	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	134	MET	0	0.040	0.022	16.562	0.055	0.055	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.030	-0.011	21.010	0.068	0.068	0.000	0.000	0.000	0.000
112	A	136	ILE	0	-0.046	-0.015	23.617	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	137	CYS	0	-0.038	-0.006	18.357	0.006	0.006	0.000	0.000	0.000	0.000
114	A	138	ARG	1	0.830	0.906	14.083	-1.551	-1.551	0.000	0.000	0.000	0.000
115	A	139	PRO	0	-0.017	-0.030	16.486	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	140	LEU	0	0.001	0.022	14.390	0.203	0.203	0.000	0.000	0.000	0.000
117	A	141	PRO	0	0.006	0.018	10.176	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	142	VAL	0	-0.039	-0.032	12.494	-0.220	-0.220	0.000	0.000	0.000	0.000
119	A	143	THR	0	-0.064	-0.031	10.992	0.180	0.180	0.000	0.000	0.000	0.000
120	A	144	PHE	0	0.057	0.025	13.563	-0.142	-0.142	0.000	0.000	0.000	0.000
121	A	145	HIS	0	0.046	0.013	15.331	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.867	0.905	17.110	-0.206	-0.206	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.019	0.027	18.943	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	148	PHE	0	0.000	-0.014	17.738	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	149	ASP	-1	-0.751	-0.857	18.706	0.168	0.168	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.044	-0.015	20.982	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	151	VAL	0	-0.011	0.004	21.786	0.008	0.008	0.000	0.000	0.000	0.000
128	A	152	HIS	0	0.007	0.000	24.796	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	153	ASP	-1	-0.794	-0.911	24.274	0.158	0.158	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.014	0.003	19.684	0.037	0.037	0.000	0.000	0.000	0.000
131	A	155	MET	0	-0.025	0.002	18.978	0.020	0.020	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.037	0.016	20.665	0.043	0.043	0.000	0.000	0.000	0.000
133	A	157	ALA	0	-0.010	0.000	20.908	0.046	0.046	0.000	0.000	0.000	0.000
134	A	158	LEU	0	0.008	0.003	13.964	0.070	0.070	0.000	0.000	0.000	0.000
135	A	159	GLU	-1	-0.757	-0.843	17.681	0.555	0.555	0.000	0.000	0.000	0.000
136	A	160	THR	0	-0.019	-0.023	19.643	0.037	0.037	0.000	0.000	0.000	0.000
137	A	161	LEU	0	0.022	0.025	16.876	0.024	0.024	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.002	-0.005	14.076	0.102	0.102	0.000	0.000	0.000	0.000
139	A	163	THR	0	-0.078	-0.044	17.119	0.049	0.049	0.000	0.000	0.000	0.000
140	A	164	LEU	0	-0.045	-0.018	19.581	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	165	GLY	0	-0.007	0.010	16.387	0.022	0.022	0.000	0.000	0.000	0.000
142	A	166	PHE	0	0.010	0.000	14.687	0.146	0.146	0.000	0.000	0.000	0.000
143	A	167	GLU	-1	-0.756	-0.866	9.273	2.327	2.327	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.842	0.901	4.782	-5.924	-5.858	-0.001	-0.003	-0.062	0.000
145	A	169	VAL	0	0.016	0.010	10.535	-0.213	-0.213	0.000	0.000	0.000	0.000
146	A	170	LEU	0	-0.024	0.010	11.819	-0.096	-0.096	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.024	-0.025	13.327	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	172	SER	0	-0.050	-0.070	14.736	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	173	GLY	0	-0.024	-0.006	17.289	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	174	CYS	0	-0.067	-0.026	18.770	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	175	ASP	-1	-0.793	-0.852	21.232	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	176	SER	0	-0.083	-0.070	21.897	0.018	0.018	0.000	0.000	0.000	0.000
153	A	177	SER	0	-0.084	-0.081	20.355	0.004	0.004	0.000	0.000	0.000	0.000
154	A	178	ALA	0	0.009	-0.015	15.319	0.007	0.007	0.000	0.000	0.000	0.000
155	A	179	LEU	0	-0.075	-0.035	17.170	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.845	-0.882	19.285	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	181	GLY	0	0.054	0.033	20.080	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.038	-0.008	15.228	0.019	0.019	0.000	0.000	0.000	0.000
159	A	183	PRO	0	0.021	-0.011	16.877	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.001	0.010	18.691	0.004	0.004	0.000	0.000	0.000	0.000
161	A	185	ILE	0	0.020	0.009	12.210	0.039	0.039	0.000	0.000	0.000	0.000
162	A	186	LYS	1	0.871	0.946	13.605	0.482	0.482	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.936	0.956	14.398	0.034	0.034	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.007	0.010	14.565	0.043	0.043	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.030	0.012	9.404	0.136	0.136	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.884	-0.940	11.825	-0.233	-0.233	0.000	0.000	0.000	0.000
167	A	191	GLN	0	-0.087	-0.059	14.470	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.024	0.021	11.241	0.036	0.036	0.000	0.000	0.000	0.000
169	A	193	LYS	1	0.815	0.906	11.741	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	194	GLY	0	0.022	0.012	7.974	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.732	0.840	8.930	-0.080	-0.080	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.013	0.010	10.328	0.153	0.153	0.000	0.000	0.000	0.000
173	A	197	VAL	0	-0.035	-0.014	5.113	-0.403	-0.403	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.009	-0.003	7.857	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	199	MET	0	-0.058	-0.012	7.725	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	200	PRO	0	0.018	0.016	8.826	0.033	0.033	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.041	-0.011	11.203	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	202	GLY	0	-0.005	0.011	13.843	0.007	0.007	0.000	0.000	0.000	0.000
179	A	203	GLY	0	0.015	0.013	17.628	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	204	ILE	0	-0.021	0.012	12.207	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	205	THR	0	-0.064	-0.056	16.132	0.049	0.049	0.000	0.000	0.000	0.000
182	A	206	ASP	-1	-0.775	-0.868	17.336	-0.403	-0.403	0.000	0.000	0.000	0.000
183	A	207	ARG	1	0.889	0.933	18.554	0.242	0.242	0.000	0.000	0.000	0.000
184	A	208	ASN	0	-0.036	-0.035	17.291	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	209	LEU	0	0.026	0.033	10.802	0.007	0.007	0.000	0.000	0.000	0.000
186	A	210	GLN	0	-0.008	-0.011	13.489	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	211	ARG	1	0.947	0.961	14.556	0.362	0.362	0.000	0.000	0.000	0.000
188	A	212	ILE	0	0.020	0.015	12.306	0.016	0.016	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.016	0.024	8.259	0.057	0.057	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.838	-0.918	11.487	-0.973	-0.973	0.000	0.000	0.000	0.000
191	A	215	GLY	0	-0.029	-0.005	13.961	0.044	0.044	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.072	-0.079	11.345	0.062	0.062	0.000	0.000	0.000	0.000
193	A	217	GLY	0	0.007	0.009	9.639	0.118	0.118	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.024	-0.009	7.380	-0.259	-0.259	0.000	0.000	0.000	0.000
195	A	219	THR	0	0.021	0.000	1.879	-2.732	-5.891	10.399	-3.937	-3.303	-0.004
196	A	220	GLU	-1	-0.749	-0.851	2.300	0.845	2.606	2.052	-1.549	-2.264	-0.013
197	A	221	PHE	0	0.020	-0.006	4.394	0.471	0.540	-0.001	-0.017	-0.051	0.000
198	A	222	HIS	1	0.862	0.925	8.151	-0.414	-0.414	0.000	0.000	0.000	0.000
199	A	223	CYS	0	-0.042	-0.017	11.182	-0.106	-0.106	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.016	0.001	14.221	0.112	0.112	0.000	0.000	0.000	0.000
201	A	225	ALA	0	0.057	0.010	16.551	0.024	0.024	0.000	0.000	0.000	0.000
202	A	226	ARG	1	0.811	0.900	18.587	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	227	SER	0	-0.074	-0.039	22.158	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	228	THR	0	0.010	-0.008	25.530	0.031	0.031	0.000	0.000	0.000	0.000
205	A	229	ARG	1	0.788	0.863	27.013	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.761	-0.860	31.535	0.015	0.015	0.000	0.000	0.000	0.000
207	A	231	SER	0	0.021	0.018	34.775	0.001	0.001	0.000	0.000	0.000	0.000
208	A	232	GLY	0	-0.007	-0.006	36.469	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	233	MET	0	-0.026	-0.017	38.506	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.976	0.991	41.262	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.009	0.021	44.346	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	236	ARG	1	0.791	0.856	39.620	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	237	ASN	0	0.036	0.036	45.397	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	238	SER	0	0.031	0.015	45.288	0.004	0.004	0.000	0.000	0.000	0.000
215	A	239	SER	0	-0.053	-0.039	46.215	0.002	0.002	0.000	0.000	0.000	0.000
216	A	240	VAL	0	-0.012	-0.005	43.609	0.003	0.003	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.046	0.010	41.729	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	242	MET	0	-0.049	-0.027	39.174	0.006	0.006	0.000	0.000	0.000	0.000
219	A	243	GLY	0	-0.004	0.001	38.101	0.010	0.010	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.036	-0.014	36.606	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.008	-0.001	38.723	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.019	0.008	41.603	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	247	SER	0	0.000	0.017	37.088	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	248	CYS	0	-0.041	-0.021	37.622	0.005	0.005	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.011	0.032	34.772	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	250	GLU	-1	-0.874	-0.947	36.968	0.060	0.060	0.000	0.000	0.000	0.000
227	A	251	TYR	0	0.026	-0.016	37.606	0.007	0.007	0.000	0.000	0.000	0.000
228	A	252	SER	0	-0.058	-0.016	33.082	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.012	0.005	29.803	0.014	0.014	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.947	0.962	26.133	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	255	VAL	0	0.024	0.019	23.622	0.025	0.025	0.000	0.000	0.000	0.000
232	A	256	THR	0	0.017	0.008	18.510	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.795	-0.868	20.808	-0.153	-0.153	0.000	0.000	0.000	0.000
234	A	258	VAL	0	0.039	0.010	19.340	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	259	THR	0	-0.062	-0.047	19.024	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	260	LYS	1	0.881	0.931	19.571	0.106	0.106	0.000	0.000	0.000	0.000
237	A	261	VAL	0	0.018	0.018	14.146	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	262	ARG	1	0.909	0.962	14.680	0.264	0.264	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.033	-0.024	15.875	-0.111	-0.111	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.002	0.003	13.473	-0.085	-0.085	0.000	0.000	0.000	0.000
241	A	265	ASN	0	0.071	0.037	9.222	-0.182	-0.182	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.016	-0.008	12.011	-0.253	-0.253	0.000	0.000	0.000	0.000
243	A	267	ILE	0	0.001	-0.006	14.218	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	268	ALA	0	0.006	0.000	9.083	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.873	0.919	9.483	1.436	1.436	0.000	0.000	0.000	0.000
246	A	270	ASN	0	-0.087	-0.027	11.700	0.081	0.081	0.000	0.000	0.000	0.000
247	A	271	ILE	0	-0.022	0.008	11.644	0.080	0.080	0.000	0.000	0.000	0.000
248	A	272	LEU	0	-0.010	0.003	10.367	-0.136	-0.136	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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