FMO DATABASE

FMODB ID: 2N33R

Calculation Name: 2POF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2POF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X7A5

Base Structure: X-ray

Registration Date: 2023-09-23

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2803713.463657
FMO2-HF: Nuclear repulsion	2715015.709427
FMO2-HF: Total energy	-88697.75423
FMO2-MP2: Total energy	-88953.810646

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:31:SER)

Summations of interaction energy for fragment #1(A:31: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.
-4.448	3.136	2.93	-4.656	-5.857	-0.026

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.016

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	33	THR	0	0.047	0.036	3.249	-3.209	0.990	-0.040	-2.144	-2.015	-0.008
4	A	34	LEU	0	0.054	0.019	5.267	0.528	0.633	-0.001	-0.003	-0.101	0.000
5	A	35	ARG	1	0.808	0.904	5.561	1.536	1.536	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.812	0.889	7.019	0.665	0.665	0.000	0.000	0.000	0.000
7	A	37	ILE	0	0.046	0.049	9.148	0.146	0.146	0.000	0.000	0.000	0.000
8	A	38	VAL	0	-0.013	-0.020	11.332	0.166	0.166	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.061	-0.049	11.579	0.116	0.116	0.000	0.000	0.000	0.000
10	A	40	GLU	-1	-0.859	-0.913	11.801	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	41	GLU	-1	-0.896	-0.939	12.578	-0.521	-0.521	0.000	0.000	0.000	0.000
12	A	42	CYS	0	-0.144	-0.066	15.492	0.007	0.007	0.000	0.000	0.000	0.000
13	A	43	LEU	0	0.018	0.014	17.114	0.049	0.049	0.000	0.000	0.000	0.000
14	A	44	PRO	0	0.003	-0.001	17.515	0.037	0.037	0.000	0.000	0.000	0.000
15	A	45	ASN	0	0.044	0.037	19.852	0.058	0.058	0.000	0.000	0.000	0.000
16	A	46	GLN	0	-0.005	0.001	21.388	0.013	0.013	0.000	0.000	0.000	0.000
17	A	47	GLN	0	-0.042	-0.042	22.958	0.018	0.018	0.000	0.000	0.000	0.000
18	A	48	GLN	0	-0.027	0.012	24.179	0.017	0.017	0.000	0.000	0.000	0.000
19	A	49	ASN	0	-0.066	-0.056	24.300	0.026	0.026	0.000	0.000	0.000	0.000
20	A	50	GLN	0	-0.051	-0.020	26.349	0.008	0.008	0.000	0.000	0.000	0.000
21	A	51	ASN	0	-0.001	0.026	23.724	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	52	PRO	0	0.009	-0.001	21.392	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	53	SER	0	-0.020	0.007	19.544	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	54	PRO	0	0.049	-0.003	14.772	0.011	0.011	0.000	0.000	0.000	0.000
25	A	56	ALA	0	-0.009	-0.012	18.336	0.035	0.035	0.000	0.000	0.000	0.000
26	A	57	GLU	-1	-0.822	-0.900	20.670	-0.176	-0.176	0.000	0.000	0.000	0.000
27	A	58	VAL	0	0.005	0.005	19.134	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.888	0.940	21.599	0.209	0.209	0.000	0.000	0.000	0.000
29	A	60	PRO	0	0.058	0.022	22.008	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	61	ASN	0	-0.023	-0.010	23.045	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	62	ALA	0	-0.025	-0.007	24.421	0.012	0.012	0.000	0.000	0.000	0.000
32	A	63	GLY	0	0.008	0.012	20.962	0.004	0.004	0.000	0.000	0.000	0.000
33	A	64	TYR	0	-0.064	-0.062	18.436	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	65	VAL	0	0.022	0.007	15.534	0.021	0.021	0.000	0.000	0.000	0.000
35	A	66	VAL	0	0.001	0.003	17.662	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	67	LEU	0	0.028	0.013	12.446	0.011	0.011	0.000	0.000	0.000	0.000
37	A	68	LYS	1	0.773	0.869	16.355	0.350	0.350	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.854	-0.935	13.451	-0.651	-0.651	0.000	0.000	0.000	0.000
39	A	70	LEU	0	0.006	0.005	11.364	0.061	0.061	0.000	0.000	0.000	0.000
40	A	71	ASN	0	-0.045	-0.016	14.396	0.089	0.089	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.099	0.054	16.164	0.003	0.003	0.000	0.000	0.000	0.000
42	A	73	PRO	0	0.014	0.008	19.698	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.016	-0.008	22.261	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	75	GLN	0	-0.005	0.022	15.683	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	76	TYR	0	0.028	0.021	17.447	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.012	0.015	11.167	0.001	0.001	0.000	0.000	0.000	0.000
47	A	78	LEU	0	-0.019	0.007	15.329	0.015	0.015	0.000	0.000	0.000	0.000
48	A	79	MET	0	-0.028	-0.011	11.288	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	80	PRO	0	0.023	0.026	13.137	0.056	0.056	0.000	0.000	0.000	0.000
50	A	81	THR	0	0.002	0.000	14.909	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	82	TYR	0	0.053	0.014	15.541	0.009	0.009	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.956	0.961	8.601	0.234	0.234	0.000	0.000	0.000	0.000
53	A	84	ILE	0	0.047	0.047	11.775	0.093	0.093	0.000	0.000	0.000	0.000
54	A	85	ASN	0	-0.003	-0.005	7.780	-0.267	-0.267	0.000	0.000	0.000	0.000
55	A	86	GLY	0	0.021	0.006	8.323	-0.129	-0.129	0.000	0.000	0.000	0.000
56	A	87	THR	0	0.008	-0.002	10.811	0.040	0.040	0.000	0.000	0.000	0.000
57	A	88	GLU	-1	-0.755	-0.857	9.320	0.018	0.018	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.087	-0.032	12.874	0.034	0.034	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.105	0.035	14.344	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	91	LEU	0	0.024	0.018	15.939	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.045	-0.002	14.968	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	93	THR	0	-0.054	-0.029	19.005	0.008	0.008	0.000	0.000	0.000	0.000
63	A	94	ASP	-1	-0.841	-0.896	21.968	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	95	PRO	0	-0.025	-0.037	23.793	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	96	SER	0	-0.044	-0.031	25.147	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	97	THR	0	-0.101	-0.049	19.444	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	98	PRO	0	0.029	0.022	20.862	0.006	0.006	0.000	0.000	0.000	0.000
68	A	99	ASN	0	0.035	0.020	21.581	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	100	PHE	0	0.017	-0.018	18.059	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	101	PHE	0	0.012	0.007	19.078	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	102	TRP	0	0.018	0.018	21.826	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	103	LEU	0	0.004	0.001	21.925	0.002	0.002	0.000	0.000	0.000	0.000
73	A	104	ALA	0	-0.008	-0.009	19.740	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	105	TRP	0	0.015	0.006	21.595	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	106	GLN	0	0.026	0.011	24.942	0.006	0.006	0.000	0.000	0.000	0.000
76	A	107	ALA	0	-0.026	0.000	22.016	0.004	0.004	0.000	0.000	0.000	0.000
77	A	108	ARG	1	0.861	0.905	23.752	0.116	0.116	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.840	-0.912	25.092	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	110	PHE	0	-0.038	-0.034	22.949	0.003	0.003	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.023	0.007	22.954	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	112	SER	0	0.056	0.023	25.095	0.006	0.006	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.841	0.926	26.963	0.171	0.171	0.000	0.000	0.000	0.000
83	A	114	LYS	1	0.849	0.941	22.969	0.242	0.242	0.000	0.000	0.000	0.000
84	A	115	TYR	0	0.009	-0.008	26.817	0.004	0.004	0.000	0.000	0.000	0.000
85	A	116	GLY	0	0.001	0.014	29.130	0.008	0.008	0.000	0.000	0.000	0.000
86	A	117	GLN	0	-0.030	-0.008	31.870	0.011	0.011	0.000	0.000	0.000	0.000
87	A	118	PRO	0	0.007	-0.015	31.938	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.025	0.027	27.784	0.005	0.005	0.000	0.000	0.000	0.000
89	A	120	PRO	0	0.014	0.005	31.034	0.000	0.000	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.713	-0.849	30.293	-0.110	-0.110	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.791	0.863	29.711	0.060	0.060	0.000	0.000	0.000	0.000
92	A	123	ALA	0	0.024	0.013	28.836	0.003	0.003	0.000	0.000	0.000	0.000
93	A	124	VAL	0	-0.010	0.008	24.287	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.025	-0.002	22.774	0.012	0.012	0.000	0.000	0.000	0.000
95	A	126	LEU	0	-0.024	-0.007	20.248	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.030	0.012	17.729	0.030	0.030	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.013	0.004	12.873	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	129	ASN	0	-0.019	-0.016	11.573	0.064	0.064	0.000	0.000	0.000	0.000
99	A	130	SER	0	0.046	0.028	11.710	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	131	ARG	1	1.002	0.978	6.962	-0.986	-0.986	0.000	0.000	0.000	0.000
101	A	132	THR	0	-0.065	-0.026	8.300	0.207	0.207	0.000	0.000	0.000	0.000
102	A	133	GLY	0	0.016	0.020	10.902	0.023	0.023	0.000	0.000	0.000	0.000
103	A	134	ARG	1	0.764	0.871	6.128	0.081	0.081	0.000	0.000	0.000	0.000
104	A	135	THR	0	0.031	0.008	4.513	0.024	0.146	-0.001	-0.017	-0.103	0.000
105	A	136	GLN	0	0.018	0.017	2.660	-3.276	-0.691	1.142	-1.623	-2.104	-0.015
106	A	137	ASN	0	-0.007	-0.011	2.134	0.410	0.942	1.831	-0.861	-1.503	-0.003
107	A	138	HIS	0	0.019	0.010	4.632	0.289	0.330	-0.001	-0.008	-0.031	0.000
108	A	139	PHE	0	0.001	-0.007	7.952	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	140	HIS	0	-0.036	-0.035	7.690	0.044	0.044	0.000	0.000	0.000	0.000
110	A	141	ILE	0	-0.034	0.008	12.220	0.052	0.052	0.000	0.000	0.000	0.000
111	A	142	HIS	1	0.864	0.932	12.109	0.386	0.386	0.000	0.000	0.000	0.000
112	A	143	ILE	0	0.000	-0.003	16.082	0.048	0.048	0.000	0.000	0.000	0.000
113	A	144	SER	0	0.037	-0.025	19.128	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	145	CYS	0	-0.074	-0.036	21.182	0.017	0.017	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.014	0.012	23.059	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	147	ARG	1	0.841	0.894	23.273	0.069	0.069	0.000	0.000	0.000	0.000
117	A	148	PRO	0	0.070	0.016	26.310	0.005	0.005	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.763	-0.848	27.920	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	150	VAL	0	-0.001	-0.002	25.358	0.004	0.004	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.771	0.881	28.666	0.075	0.075	0.000	0.000	0.000	0.000
121	A	152	GLU	-1	-0.897	-0.947	30.635	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	153	GLN	0	-0.013	-0.014	29.658	0.003	0.003	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.012	-0.017	27.701	0.003	0.003	0.000	0.000	0.000	0.000
124	A	155	ASP	-1	-0.798	-0.859	32.277	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	156	ASN	0	-0.023	-0.014	35.432	0.003	0.003	0.000	0.000	0.000	0.000
126	A	157	ASN	0	-0.027	0.001	34.551	0.007	0.007	0.000	0.000	0.000	0.000
127	A	158	LEU	0	0.020	0.016	36.275	0.001	0.001	0.000	0.000	0.000	0.000
128	A	159	ALA	0	-0.034	-0.026	37.309	0.000	0.000	0.000	0.000	0.000	0.000
129	A	160	ASN	0	-0.045	-0.028	36.854	0.003	0.003	0.000	0.000	0.000	0.000
130	A	161	ILE	0	-0.026	0.007	32.401	0.003	0.003	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.042	0.016	35.166	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.006	0.001	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	164	ARG	1	0.953	0.980	33.607	0.006	0.006	0.000	0.000	0.000	0.000
134	A	165	TRP	0	0.003	-0.009	24.753	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	166	LEU	0	0.006	-0.001	30.898	0.006	0.006	0.000	0.000	0.000	0.000
136	A	167	PRO	0	-0.026	-0.014	29.771	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	168	LEU	0	0.018	0.015	29.196	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	169	PRO	0	0.005	-0.005	31.316	0.005	0.005	0.000	0.000	0.000	0.000
139	A	170	GLY	0	0.004	0.011	32.903	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	171	GLY	0	-0.051	-0.012	28.787	0.003	0.003	0.000	0.000	0.000	0.000
141	A	172	LEU	0	0.015	0.000	25.352	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	173	ARG	1	0.871	0.920	21.596	0.046	0.046	0.000	0.000	0.000	0.000
143	A	174	GLY	0	0.027	0.027	24.822	0.008	0.008	0.000	0.000	0.000	0.000
144	A	175	HIS	1	0.790	0.877	20.950	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	176	GLU	-1	-0.761	-0.886	25.181	0.052	0.052	0.000	0.000	0.000	0.000
146	A	177	TYR	0	-0.045	-0.051	21.060	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	178	LEU	0	-0.017	0.005	25.486	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.027	-0.004	26.500	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	180	ARG	1	0.808	0.887	28.975	0.040	0.040	0.000	0.000	0.000	0.000
150	A	181	ARG	1	0.861	0.922	30.272	0.031	0.031	0.000	0.000	0.000	0.000
151	A	182	VAL	0	-0.022	-0.022	28.997	0.003	0.003	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.004	-0.027	32.427	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	184	GLU	-1	-0.794	-0.913	32.153	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	185	SER	0	-0.003	-0.003	32.602	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	186	GLU	-1	-0.795	-0.868	32.272	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	187	LEU	0	0.013	-0.002	26.497	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	188	VAL	0	-0.047	-0.008	28.588	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	189	GLN	0	-0.031	0.000	30.640	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	190	ARG	1	0.927	0.957	27.982	0.049	0.049	0.000	0.000	0.000	0.000
160	A	191	SER	0	0.067	0.039	22.778	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	192	PRO	0	0.073	0.007	22.294	0.011	0.011	0.000	0.000	0.000	0.000
162	A	193	PHE	0	0.014	-0.002	17.170	0.008	0.008	0.000	0.000	0.000	0.000
163	A	194	MET	0	-0.012	0.007	21.888	0.015	0.015	0.000	0.000	0.000	0.000
164	A	195	MET	0	0.008	0.011	25.087	0.008	0.008	0.000	0.000	0.000	0.000
165	A	196	LEU	0	-0.022	0.016	21.031	0.006	0.006	0.000	0.000	0.000	0.000
166	A	197	ALA	0	0.005	-0.020	23.071	0.011	0.011	0.000	0.000	0.000	0.000
167	A	198	GLU	-1	-0.880	-0.936	24.834	0.001	0.001	0.000	0.000	0.000	0.000
168	A	199	GLU	-1	-0.889	-0.927	28.087	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	200	VAL	0	-0.021	-0.007	25.536	0.003	0.003	0.000	0.000	0.000	0.000
170	A	201	PRO	0	0.035	0.004	27.169	0.004	0.004	0.000	0.000	0.000	0.000
171	A	202	GLU	-1	-0.915	-0.953	25.708	0.082	0.082	0.000	0.000	0.000	0.000
172	A	203	ALA	0	0.015	0.018	22.898	0.012	0.012	0.000	0.000	0.000	0.000
173	A	204	ARG	1	0.863	0.903	21.677	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.919	-0.948	21.835	0.095	0.095	0.000	0.000	0.000	0.000
175	A	206	HIS	1	0.816	0.909	19.060	-0.084	-0.084	0.000	0.000	0.000	0.000
176	A	207	MET	0	0.064	0.066	17.612	0.007	0.007	0.000	0.000	0.000	0.000
177	A	208	GLY	0	0.013	-0.003	14.141	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	209	SER	0	-0.146	-0.071	13.998	0.028	0.028	0.000	0.000	0.000	0.000
179	A	210	TYR	0	0.044	0.001	16.505	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	211	GLY	0	-0.014	0.015	15.736	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	212	LEU	0	-0.021	-0.013	16.975	0.012	0.012	0.000	0.000	0.000	0.000
182	A	213	ALA	0	0.027	-0.003	18.813	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	214	MET	0	-0.041	-0.003	21.449	0.010	0.010	0.000	0.000	0.000	0.000
184	A	215	VAL	0	0.041	0.019	24.449	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.791	0.915	27.161	0.091	0.091	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.004	-0.033	30.546	0.004	0.004	0.000	0.000	0.000	0.000
187	A	218	SER	0	0.061	0.014	33.626	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	219	ASP	-1	-0.764	-0.823	36.952	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	220	ASN	0	-0.064	-0.036	35.561	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	221	SER	0	-0.021	-0.011	34.795	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	222	PHE	0	0.005	-0.018	28.356	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	223	VAL	0	0.013	0.012	28.616	0.007	0.007	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.060	-0.022	24.631	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	225	LEU	0	0.012	0.000	23.875	0.011	0.011	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.029	0.005	21.756	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	227	THR	0	-0.035	-0.006	19.335	0.015	0.015	0.000	0.000	0.000	0.000
197	A	228	GLN	0	0.047	0.018	19.523	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	229	ARG	1	0.905	0.951	14.692	-0.341	-0.341	0.000	0.000	0.000	0.000
199	A	230	ASN	0	-0.016	-0.018	18.630	0.008	0.008	0.000	0.000	0.000	0.000
200	A	231	LEU	0	-0.008	-0.005	20.346	0.003	0.003	0.000	0.000	0.000	0.000
201	A	232	LEU	0	0.025	0.021	21.857	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	233	THR	0	0.004	0.008	24.151	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	234	LEU	0	-0.001	0.000	19.772	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	235	ASN	0	0.019	0.021	19.470	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	236	ARG	1	0.870	0.908	11.445	-0.381	-0.381	0.000	0.000	0.000	0.000
206	A	237	ALA	0	0.044	0.018	14.494	0.025	0.025	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.010	-0.016	14.504	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	239	ALA	0	0.084	0.039	15.686	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.826	-0.902	13.259	-0.324	-0.324	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.854	-0.867	17.075	0.001	0.001	0.000	0.000	0.000	0.000
211	A	242	ILE	0	-0.006	-0.006	19.362	0.009	0.009	0.000	0.000	0.000	0.000
212	A	243	GLN	0	-0.065	-0.046	17.945	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	244	ASP	-1	-0.816	-0.913	21.269	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	245	HIS	0	-0.082	-0.036	15.923	0.008	0.008	0.000	0.000	0.000	0.000
215	A	246	GLN	0	-0.020	-0.021	20.675	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.819	-0.910	26.160	-0.081	-0.081	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.115	-0.049	28.091	0.007	0.007	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.072	-0.019	28.235	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)