FMO DATABASE

FMODB ID: YY872

Calculation Name: 2QWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NEC5

Base Structure: X-ray

Registration Date: 2023-06-20

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2220295.292693
FMO2-HF: Nuclear repulsion	2140974.04896
FMO2-HF: Total energy	-79321.243733
FMO2-MP2: Total energy	-79546.124971

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-14.929	-13.922	8.784	-5.097	-4.695	-0.042

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	5	GLU	-1	-0.842	-0.904	1.842	-14.565	-13.883	8.785	-5.034	-4.434	-0.042
4	A	6	MET	0	-0.015	-0.002	5.211	0.328	0.328	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.036	-0.016	7.900	0.394	0.394	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.037	0.009	4.109	-0.168	-0.041	-0.001	-0.017	-0.110	0.000
7	A	9	ARG	1	0.895	0.916	6.381	0.871	0.871	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.040	0.026	7.359	0.213	0.213	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.063	0.063	8.389	-0.210	-0.210	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.038	-0.020	10.963	0.051	0.051	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.060	-0.042	12.305	0.004	0.004	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.061	-0.052	12.230	0.018	0.018	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.006	0.016	14.832	0.015	0.015	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.946	-0.962	10.399	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.026	-0.015	14.556	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.011	0.019	12.939	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.000	-0.017	12.403	0.064	0.064	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.061	0.025	11.955	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.850	0.905	13.277	0.711	0.711	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.022	0.009	13.825	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.875	-0.934	16.280	-0.600	-0.600	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.010	-0.015	18.808	0.010	0.010	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.026	0.025	22.315	0.018	0.018	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.013	0.018	18.801	0.009	0.009	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.035	-0.011	20.798	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.014	0.024	23.073	0.023	0.023	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.030	0.011	23.993	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.005	-0.012	23.904	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.036	-0.019	18.887	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.025	0.005	15.434	0.013	0.013	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.021	0.034	14.325	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	34	CYS	0	0.026	0.001	12.181	0.106	0.106	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.802	0.898	14.820	0.729	0.729	0.000	0.000	0.000	0.000
34	A	36	MET	0	0.001	0.006	17.004	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.000	-0.004	19.708	0.037	0.037	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.004	0.002	23.429	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.803	-0.890	26.057	-0.239	-0.239	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.036	-0.032	29.327	0.023	0.023	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.037	0.017	28.894	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.048	-0.008	31.575	0.016	0.016	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.060	0.022	30.928	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.050	0.033	34.617	0.008	0.008	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.016	-0.010	37.349	0.009	0.009	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.883	-0.925	37.820	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.920	0.954	36.569	0.132	0.132	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.003	0.002	32.801	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.911	-0.948	35.496	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.876	0.945	31.260	0.225	0.225	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.011	-0.029	33.650	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.022	0.017	28.343	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.036	0.016	30.471	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.040	-0.008	25.419	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.017	0.010	23.673	0.014	0.014	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.755	-0.874	21.089	-0.561	-0.561	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.022	0.009	18.513	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.042	-0.030	19.521	0.021	0.021	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.937	-0.952	21.058	-0.317	-0.317	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.810	-0.875	24.496	-0.275	-0.275	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.040	-0.011	26.277	0.014	0.014	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.103	-0.060	28.776	0.019	0.019	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.857	0.915	31.012	0.259	0.259	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.008	0.018	29.582	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.867	-0.923	31.692	-0.193	-0.193	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.083	-0.047	34.691	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.025	-0.007	32.819	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.022	-0.031	28.196	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.044	-0.029	27.452	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.014	0.007	29.420	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.029	-0.015	27.614	0.011	0.011	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.000	-0.008	23.230	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.003	-0.019	20.097	0.030	0.030	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.021	0.001	19.956	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.967	0.970	17.804	0.330	0.330	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.016	0.005	17.394	0.047	0.047	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.008	0.019	16.793	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.008	0.004	17.404	0.046	0.046	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.016	-0.001	17.758	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.013	-0.006	18.110	0.016	0.016	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.035	0.028	21.037	0.020	0.020	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.060	-0.035	24.286	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.010	-0.009	26.643	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.026	0.013	27.705	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.033	0.038	23.066	0.010	0.010	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.022	0.010	23.337	0.014	0.014	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.024	-0.026	22.056	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.001	0.023	21.853	0.013	0.013	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.033	-0.030	21.681	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.015	0.004	22.057	0.020	0.020	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.002	-0.006	22.942	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.040	0.037	25.576	0.018	0.018	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.011	0.000	27.023	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.009	0.015	30.523	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.045	0.019	33.304	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.967	0.981	36.557	0.130	0.130	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.052	0.005	39.325	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.001	-0.010	40.502	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.027	0.017	38.107	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.850	0.908	36.327	0.140	0.140	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.009	0.007	38.155	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.777	0.868	41.048	0.104	0.104	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.040	0.028	35.233	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.780	-0.865	36.593	-0.132	-0.132	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.810	-0.892	38.504	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.835	0.922	40.042	0.121	0.121	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.021	-0.005	35.149	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.007	0.009	38.378	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.010	-0.026	40.316	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.035	-0.012	39.719	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.038	-0.017	35.966	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.067	-0.043	39.521	0.008	0.008	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.052	0.011	42.831	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.036	-0.048	42.285	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.039	0.017	37.221	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.012	0.007	35.696	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.865	-0.906	36.724	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	118	MET	0	-0.086	-0.024	33.035	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.882	0.936	33.787	0.119	0.119	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.010	0.006	29.083	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.817	0.910	30.398	0.180	0.180	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.008	-0.009	24.581	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.033	0.032	28.444	0.010	0.010	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.065	-0.067	26.333	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.037	0.023	21.379	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.044	-0.027	19.341	0.018	0.018	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.872	0.908	19.719	0.368	0.368	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.793	0.898	17.380	0.442	0.442	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.017	0.004	15.184	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.756	-0.877	8.744	-2.219	-2.219	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.063	-0.049	11.990	0.075	0.075	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.750	0.863	8.935	1.460	1.460	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.017	-0.006	4.355	0.193	0.259	-0.001	-0.007	-0.057	0.000
132	A	134	ASP	-1	-0.804	-0.860	7.824	-0.889	-0.889	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.917	-0.933	10.979	-0.558	-0.558	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.016	0.019	12.980	0.162	0.162	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.015	-0.003	13.216	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.002	-0.001	13.611	0.080	0.080	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.044	-0.008	14.430	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.011	0.007	11.384	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.058	0.001	13.069	0.027	0.027	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.845	-0.875	16.143	-0.397	-0.397	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.018	-0.007	19.528	0.036	0.036	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.039	-0.041	22.104	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.071	-0.026	25.054	0.021	0.021	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.025	0.035	23.152	0.020	0.020	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.865	-0.938	26.941	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.018	0.005	25.044	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.017	-0.019	29.177	0.009	0.009	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.005	0.006	30.738	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.003	0.015	27.883	0.008	0.008	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.013	-0.025	32.357	0.011	0.011	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.060	0.019	34.745	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.921	0.951	36.091	0.054	0.054	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.015	0.002	30.705	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.006	0.004	30.840	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	157	SER	0	0.013	0.017	30.150	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.005	-0.010	30.569	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.029	-0.012	30.482	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.010	0.001	30.934	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.893	-0.933	30.461	-0.171	-0.171	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.041	-0.008	31.778	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.018	-0.032	28.823	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.783	-0.893	32.133	-0.154	-0.154	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.034	-0.012	26.254	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.023	-0.004	29.418	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.009	0.010	31.709	0.009	0.009	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.032	-0.018	35.097	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.022	-0.028	37.203	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.966	0.959	38.696	0.148	0.148	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.818	-0.877	40.385	-0.146	-0.146	0.000	0.000	0.000	0.000
170	A	172	GLY	0	-0.040	-0.016	41.711	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.078	-0.023	36.749	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.881	0.916	34.808	0.149	0.149	0.000	0.000	0.000	0.000
173	A	175	TYR	0	0.022	0.016	24.704	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.037	-0.032	31.413	0.015	0.015	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.018	0.003	25.397	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.018	-0.008	28.007	0.019	0.019	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.002	0.006	26.271	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.006	-0.007	26.313	0.022	0.022	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.876	-0.948	25.039	-0.231	-0.231	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.032	0.011	26.822	0.012	0.012	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.033	-0.014	26.624	0.013	0.013	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.001	-0.031	26.732	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.012	-0.033	25.256	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.031	0.014	28.400	0.007	0.007	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.061	-0.016	23.722	0.018	0.018	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.078	0.027	25.717	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.021	-0.018	21.211	0.006	0.006	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.044	0.032	19.076	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.006	0.011	18.085	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.017	0.001	12.895	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	193	CYS	0	-0.067	-0.031	10.543	0.153	0.153	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.077	-0.010	6.682	0.097	0.097	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.069	0.031	3.715	-0.104	0.028	0.001	-0.039	-0.094	0.000
194	A	196	ALA	0	0.041	0.035	5.403	0.101	0.101	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.059	-0.083	8.474	0.182	0.182	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.003	-0.015	11.648	0.121	0.121	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.879	-0.922	7.420	-1.135	-1.135	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.949	0.957	10.757	0.500	0.500	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.003	0.002	13.681	0.080	0.080	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.042	-0.014	14.964	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.048	0.039	15.524	0.038	0.038	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.861	0.914	17.266	0.108	0.108	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.005	-0.023	19.469	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.058	0.033	21.911	0.010	0.010	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.018	-0.003	25.539	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.010	0.002	25.087	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.009	0.009	29.458	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:3:MET)