FMO DATABASE

FMODB ID: N229Q

Calculation Name: 3MQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VPD8

Base Structure: X-ray

Registration Date: 2023-09-27

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2761679.184381
FMO2-HF: Nuclear repulsion	2667044.03767
FMO2-HF: Total energy	-94635.146712
FMO2-MP2: Total energy	-94913.023251

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:20:SER)

Summations of interaction energy for fragment #1(A:20: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.
-9.892	-7.392	3.209	-2.626	-3.084	-0.01

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.010

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	22	ILE	0	0.057	0.019	3.811	-2.509	-1.029	-0.022	-0.626	-0.832	0.002
4	A	23	SER	0	0.011	-0.002	2.354	-2.105	-1.636	3.224	-1.809	-1.884	-0.011
5	A	24	ASP	-1	-0.883	-0.936	3.796	-5.753	-5.202	0.007	-0.191	-0.368	-0.001
6	A	25	THR	0	-0.056	-0.032	5.782	0.036	0.036	0.000	0.000	0.000	0.000
7	A	26	VAL	0	0.038	0.025	7.791	0.012	0.012	0.000	0.000	0.000	0.000
8	A	27	PRO	0	-0.028	-0.014	8.669	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	28	ALA	0	-0.018	-0.020	11.832	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.048	0.034	12.051	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.993	0.999	14.724	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.917	0.961	14.330	0.067	0.067	0.000	0.000	0.000	0.000
13	A	32	ALA	0	0.071	0.024	17.531	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	33	VAL	0	-0.009	-0.001	19.064	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.911	0.958	20.463	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	35	ILE	0	-0.029	-0.016	20.718	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	36	LEU	0	0.001	-0.003	22.550	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	37	ASP	-1	-0.882	-0.939	24.819	0.138	0.138	0.000	0.000	0.000	0.000
19	A	38	LEU	0	-0.060	-0.034	26.634	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	39	VAL	0	-0.049	-0.039	27.818	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	40	ALA	0	-0.007	-0.002	29.369	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.002	0.015	31.093	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	42	SER	0	-0.096	-0.047	32.789	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	43	PRO	0	-0.010	-0.002	34.381	0.002	0.002	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.798	0.879	35.928	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.802	-0.892	34.724	0.064	0.064	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.028	-0.011	30.912	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	47	THR	0	0.034	-0.004	31.962	0.004	0.004	0.000	0.000	0.000	0.000
29	A	48	ALA	0	0.060	0.020	27.037	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	ALA	0	-0.019	-0.007	27.621	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.789	-0.856	29.331	0.009	0.009	0.000	0.000	0.000	0.000
32	A	51	LEU	0	0.049	0.036	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	52	THR	0	-0.045	-0.036	23.527	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.934	0.971	25.532	0.017	0.017	0.000	0.000	0.000	0.000
35	A	54	PHE	0	-0.007	-0.008	28.077	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	55	LEU	0	-0.024	-0.003	23.444	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.923	-0.944	23.487	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	57	LEU	0	-0.007	0.000	19.274	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	58	PRO	0	0.120	0.064	17.069	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	59	LYS	1	0.876	0.929	20.173	0.092	0.092	0.000	0.000	0.000	0.000
41	A	60	SER	0	-0.037	-0.006	20.782	0.015	0.015	0.000	0.000	0.000	0.000
42	A	61	SER	0	0.036	0.006	15.679	0.002	0.002	0.000	0.000	0.000	0.000
43	A	62	ALA	0	-0.058	-0.030	17.896	0.035	0.035	0.000	0.000	0.000	0.000
44	A	63	HIS	0	0.041	-0.002	20.745	0.023	0.023	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.051	0.025	18.911	0.019	0.019	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.016	-0.003	16.519	0.032	0.032	0.000	0.000	0.000	0.000
47	A	66	LEU	0	0.040	0.005	18.882	0.030	0.030	0.000	0.000	0.000	0.000
48	A	67	ALA	0	-0.030	0.007	21.814	0.012	0.012	0.000	0.000	0.000	0.000
49	A	68	VAL	0	0.066	0.034	17.679	0.010	0.010	0.000	0.000	0.000	0.000
50	A	69	MET	0	-0.047	-0.022	20.297	0.013	0.013	0.000	0.000	0.000	0.000
51	A	70	THR	0	-0.056	-0.038	22.278	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	71	GLU	-1	-0.956	-0.956	21.826	0.253	0.253	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.030	-0.015	19.251	0.012	0.012	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.892	-0.940	23.959	0.190	0.190	0.000	0.000	0.000	0.000
55	A	74	LEU	0	-0.048	-0.034	20.945	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.032	-0.012	24.921	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.034	0.011	27.561	0.006	0.006	0.000	0.000	0.000	0.000
58	A	77	ARG	1	0.908	0.965	30.108	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	78	SER	0	0.001	-0.013	31.918	0.003	0.003	0.000	0.000	0.000	0.000
60	A	79	ALA	0	0.011	-0.006	35.308	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.818	-0.866	37.210	0.044	0.044	0.000	0.000	0.000	0.000
62	A	81	GLY	0	-0.062	-0.043	33.742	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.100	-0.069	32.587	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.030	-0.027	27.417	0.005	0.005	0.000	0.000	0.000	0.000
65	A	84	ARG	1	1.002	1.010	31.297	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	85	ILE	0	0.011	0.000	28.237	0.009	0.009	0.000	0.000	0.000	0.000
67	A	86	GLY	0	-0.021	0.000	28.882	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	87	PRO	0	0.026	-0.005	30.237	0.004	0.004	0.000	0.000	0.000	0.000
69	A	88	HIS	0	0.003	-0.003	24.024	0.024	0.024	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.046	0.010	26.948	0.019	0.019	0.000	0.000	0.000	0.000
71	A	90	LEU	0	0.014	0.024	27.924	0.004	0.004	0.000	0.000	0.000	0.000
72	A	91	ARG	1	0.888	0.941	25.563	-0.283	-0.283	0.000	0.000	0.000	0.000
73	A	92	TRP	0	-0.010	-0.007	22.154	0.003	0.003	0.000	0.000	0.000	0.000
74	A	93	ALA	0	0.025	0.021	27.484	0.001	0.001	0.000	0.000	0.000	0.000
75	A	94	ASN	0	0.014	-0.010	30.510	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	95	GLY	0	-0.018	0.010	29.197	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.029	-0.024	28.702	0.002	0.002	0.000	0.000	0.000	0.000
78	A	97	LEU	0	-0.006	-0.009	30.361	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	98	SER	0	-0.040	-0.030	32.712	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	99	HIS	0	-0.060	-0.017	28.876	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.004	0.024	32.454	0.004	0.004	0.000	0.000	0.000	0.000
82	A	101	ASP	-1	-0.804	-0.896	33.484	0.159	0.159	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.009	-0.002	34.668	0.003	0.003	0.000	0.000	0.000	0.000
84	A	103	VAL	0	0.008	-0.001	36.991	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.003	0.000	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	105	THR	0	-0.016	-0.011	31.804	0.005	0.005	0.000	0.000	0.000	0.000
87	A	106	PHE	0	-0.019	-0.014	33.303	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	107	ASN	0	-0.029	-0.029	35.409	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	108	ASP	-1	-0.864	-0.935	30.156	0.191	0.191	0.000	0.000	0.000	0.000
90	A	109	HIS	0	-0.021	-0.002	31.853	0.007	0.007	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.022	-0.008	33.190	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.068	-0.010	32.468	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	112	GLN	0	-0.010	0.010	28.722	0.007	0.007	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.750	0.846	32.062	-0.089	-0.089	0.000	0.000	0.000	0.000
95	A	114	HIS	0	0.000	-0.004	32.982	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.885	-0.921	37.035	0.059	0.059	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.015	-0.012	39.471	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.873	-0.939	39.102	0.086	0.086	0.000	0.000	0.000	0.000
99	A	118	PRO	0	-0.077	-0.038	42.015	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	TYR	0	-0.003	-0.002	44.643	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.055	0.002	44.942	0.005	0.005	0.000	0.000	0.000	0.000
102	A	121	VAL	0	0.069	0.012	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.038	-0.025	44.226	0.004	0.004	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.045	0.031	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.062	-0.027	44.067	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	125	VAL	0	0.100	0.050	44.358	0.002	0.002	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.936	0.963	47.061	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.816	-0.878	49.751	0.086	0.086	0.000	0.000	0.000	0.000
109	A	128	GLY	0	0.015	0.007	52.272	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	129	GLY	0	0.025	0.006	55.293	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.872	-0.925	54.893	0.064	0.064	0.000	0.000	0.000	0.000
112	A	131	VAL	0	-0.021	-0.012	50.774	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	VAL	0	0.014	0.002	48.976	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	133	TYR	0	-0.005	-0.011	47.777	0.003	0.003	0.000	0.000	0.000	0.000
115	A	134	ILE	0	0.029	0.008	42.057	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	GLY	0	0.022	0.011	42.205	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	CYS	0	-0.104	-0.045	43.058	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	137	ARG	1	0.913	0.970	35.997	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	138	ASN	0	0.021	-0.003	41.231	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.029	0.007	44.032	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	ALA	0	0.023	0.026	47.124	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.080	0.006	49.850	0.003	0.003	0.000	0.000	0.000	0.000
123	A	142	PRO	0	-0.003	0.004	51.875	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.020	-0.046	45.741	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	GLY	0	0.065	0.070	48.362	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	HIS	0	-0.064	-0.029	50.312	0.004	0.004	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.099	-0.013	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	147	PHE	0	-0.002	-0.016	49.798	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	ARG	1	1.007	1.000	49.293	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	149	ILE	0	0.005	0.005	44.473	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	150	GLY	0	0.010	0.002	47.835	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	151	MET	0	-0.106	-0.038	50.058	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.817	0.888	51.845	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	153	LEU	0	-0.032	-0.015	54.522	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.034	0.018	55.859	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	ALA	0	0.021	0.007	54.837	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	PRO	0	-0.010	-0.004	56.019	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	PHE	0	0.006	0.003	58.308	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	158	THR	0	0.038	0.035	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ALA	0	0.063	0.029	51.284	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	THR	0	0.004	0.004	47.586	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	GLY	0	0.040	0.017	50.069	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.793	0.864	52.953	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	163	ILE	0	-0.025	-0.006	48.233	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.012	0.003	46.682	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.020	-0.015	50.432	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	SER	0	-0.085	-0.028	51.745	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.760	-0.856	48.050	0.066	0.066	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.067	-0.007	51.549	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	GLY	0	0.007	-0.001	54.215	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.038	-0.008	57.145	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	GLY	0	-0.013	-0.002	60.730	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.816	-0.912	54.885	0.059	0.059	0.000	0.000	0.000	0.000
154	A	173	LEU	0	0.003	0.004	57.219	0.001	0.001	0.000	0.000	0.000	0.000
155	A	174	ARG	1	0.750	0.838	60.435	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.038	-0.016	61.027	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.052	-0.005	56.613	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	PHE	0	-0.019	-0.015	57.916	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	SER	0	0.019	0.017	63.700	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	GLN	0	-0.062	-0.025	66.383	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	PHE	0	0.009	0.009	63.303	0.002	0.002	0.000	0.000	0.000	0.000
162	A	181	PRO	0	-0.008	0.002	61.903	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	GLN	0	0.003	-0.008	65.004	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	183	PRO	0	-0.001	0.004	65.230	0.002	0.002	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.033	-0.018	60.358	0.000	0.000	0.000	0.000	0.000	0.000
166	A	185	THR	0	-0.043	-0.033	63.025	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	186	SER	0	-0.034	-0.021	65.830	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.860	0.912	63.930	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.045	-0.005	62.898	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	VAL	0	0.026	0.022	61.651	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	190	ALA	0	0.030	-0.007	64.389	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	GLY	0	-0.008	-0.004	66.537	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.040	0.024	63.284	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	SER	0	0.021	0.005	64.743	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	GLN	0	0.036	0.014	65.714	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	LEU	0	0.002	0.009	58.971	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	GLU	-1	-0.824	-0.906	60.948	0.042	0.042	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.917	-0.955	61.205	0.033	0.033	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.809	-0.887	58.716	0.044	0.044	0.000	0.000	0.000	0.000
180	A	199	LEU	0	-0.036	-0.019	55.762	0.001	0.001	0.000	0.000	0.000	0.000
181	A	200	ALA	0	-0.020	0.002	56.481	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.023	0.003	57.191	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.068	-0.051	52.799	0.001	0.001	0.000	0.000	0.000	0.000
184	A	203	ARG	1	0.887	0.939	52.497	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	204	ALA	0	-0.036	-0.002	52.182	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.814	0.922	52.084	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.020	0.018	48.574	0.001	0.001	0.000	0.000	0.000	0.000
188	A	207	TYR	0	0.033	0.008	47.809	0.003	0.003	0.000	0.000	0.000	0.000
189	A	208	SER	0	-0.043	-0.033	49.768	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	209	ILE	0	0.021	-0.008	52.068	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.837	-0.913	54.693	0.050	0.050	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.738	-0.859	56.473	0.039	0.039	0.000	0.000	0.000	0.000
193	A	212	GLY	0	0.022	0.029	58.720	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	213	GLN	0	-0.006	0.015	59.564	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	ILE	0	0.026	0.018	56.221	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ARG	1	0.949	0.950	57.216	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	216	GLU	-1	-0.835	-0.915	60.349	0.037	0.037	0.000	0.000	0.000	0.000
198	A	217	GLY	0	0.007	0.003	60.938	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	MET	0	-0.063	-0.013	55.065	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.025	-0.009	54.595	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	CYS	0	-0.058	-0.021	51.691	0.003	0.003	0.000	0.000	0.000	0.000
202	A	221	ILE	0	0.023	0.025	48.851	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	222	GLY	0	0.022	0.009	47.767	0.003	0.003	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.016	0.005	44.371	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	224	ALA	0	0.006	-0.004	45.076	0.003	0.003	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.008	-0.004	38.981	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.773	0.851	40.123	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	227	ASP	-1	-0.786	-0.874	38.319	0.112	0.112	0.000	0.000	0.000	0.000
209	A	228	TYR	0	0.046	0.003	35.910	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	229	SER	0	-0.112	-0.065	37.566	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	230	GLY	0	-0.010	-0.010	40.542	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.003	0.014	42.071	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	232	ALA	0	-0.009	-0.009	43.232	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.012	-0.006	40.564	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.010	-0.012	42.124	0.001	0.001	0.000	0.000	0.000	0.000
216	A	235	GLY	0	-0.020	0.005	44.226	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	236	ILE	0	0.004	0.000	40.506	0.004	0.004	0.000	0.000	0.000	0.000
218	A	237	ALA	0	0.008	-0.015	44.467	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	238	ILE	0	0.020	0.034	44.007	0.003	0.003	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.025	-0.047	47.635	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.001	-0.005	50.336	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	ILE	0	0.026	0.017	52.784	0.000	0.000	0.000	0.000	0.000	0.000
223	A	242	ARG	1	0.777	0.867	56.224	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	243	SER	0	-0.004	-0.007	58.367	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	244	GLU	-1	-0.902	-0.941	54.485	0.037	0.037	0.000	0.000	0.000	0.000
226	A	245	ALA	0	-0.019	-0.026	54.393	0.002	0.002	0.000	0.000	0.000	0.000
227	A	246	SER	0	0.015	0.000	55.026	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	ASP	-1	-0.931	-0.979	55.466	0.030	0.030	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.828	-0.905	52.889	0.031	0.031	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.889	0.957	50.083	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	250	ILE	0	-0.044	-0.025	50.638	0.003	0.003	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.001	0.001	50.895	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	TYR	0	0.001	0.005	43.118	0.001	0.001	0.000	0.000	0.000	0.000
234	A	253	LEU	0	0.015	0.000	46.000	0.003	0.003	0.000	0.000	0.000	0.000
235	A	254	GLY	0	-0.003	-0.001	46.214	0.004	0.004	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.823	-0.874	44.272	0.053	0.053	0.000	0.000	0.000	0.000
237	A	256	GLU	-1	-0.801	-0.893	39.691	0.073	0.073	0.000	0.000	0.000	0.000
238	A	257	LEU	0	-0.016	-0.001	41.465	0.006	0.006	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.812	0.871	42.113	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	259	THR	0	-0.013	0.006	38.555	0.005	0.005	0.000	0.000	0.000	0.000
241	A	260	THR	0	-0.026	-0.011	37.507	0.009	0.009	0.000	0.000	0.000	0.000
242	A	261	ALA	0	-0.004	-0.009	37.481	0.008	0.008	0.000	0.000	0.000	0.000
243	A	262	ASN	0	-0.032	0.005	36.272	0.003	0.003	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.023	0.014	33.597	0.006	0.006	0.000	0.000	0.000	0.000
245	A	264	LEU	0	-0.059	-0.034	33.567	0.011	0.011	0.000	0.000	0.000	0.000
246	A	265	SER	0	0.020	-0.016	34.896	0.007	0.007	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.880	-0.936	32.093	0.110	0.110	0.000	0.000	0.000	0.000
248	A	267	LYS	1	0.787	0.892	29.117	-0.152	-0.152	0.000	0.000	0.000	0.000
249	A	268	LEU	0	-0.040	-0.022	31.262	0.013	0.013	0.000	0.000	0.000	0.000
250	A	269	GLY	0	-0.008	-0.005	32.525	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	TYR	0	-0.059	-0.013	33.525	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)