FMO DATABASE

FMODB ID: 72G1K

Calculation Name: 3QKS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QKS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1N9

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2084596.560456
FMO2-HF: Nuclear repulsion	2005222.161322
FMO2-HF: Total energy	-79374.399134
FMO2-MP2: Total energy	-79610.253966

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-18.126	-11.355	18.985	-7.65	-18.108	-0.031

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

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 : 0.006

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	3	LEU	0	0.002	-0.003	2.585	-1.795	1.470	0.367	-1.460	-2.172	0.006
4	A	4	GLU	-1	-0.867	-0.937	5.132	-1.605	-1.521	-0.001	-0.005	-0.078	0.000
5	A	5	ARG	1	0.983	1.005	8.420	0.999	0.999	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.021	0.010	8.957	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.024	-0.014	10.504	0.098	0.098	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.019	-0.015	13.214	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.900	0.959	15.603	0.297	0.297	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.032	-0.037	19.194	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.002	0.008	15.800	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.790	0.864	17.561	0.045	0.045	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.010	0.006	21.677	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.015	0.043	17.321	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.031	0.010	20.451	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.903	-0.982	20.109	-0.312	-0.312	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.005	-0.014	15.739	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.012	-0.003	14.995	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.021	-0.005	12.451	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.898	-0.964	12.137	-1.004	-1.004	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.062	-0.033	8.737	0.101	0.101	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.957	0.962	10.595	0.725	0.725	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.895	-0.945	8.614	-1.901	-1.901	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.003	0.015	9.964	0.279	0.279	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.008	-0.005	11.006	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.031	-0.017	11.117	0.162	0.162	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.026	0.015	13.862	0.041	0.041	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.014	-0.005	13.467	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.035	0.011	16.652	0.051	0.051	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.053	0.018	20.295	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.075	0.037	22.484	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.041	-0.027	23.335	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.071	0.034	23.075	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.045	-0.026	21.590	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.070	0.040	19.801	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.895	0.944	16.881	0.181	0.181	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.015	-0.002	15.502	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.052	0.016	15.248	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.026	0.026	12.207	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.049	0.017	10.311	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.801	-0.890	10.340	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.008	-0.004	11.481	0.035	0.035	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.029	0.015	6.093	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.021	0.012	6.927	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.027	-0.011	8.171	0.082	0.082	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.009	-0.010	8.794	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.006	0.002	2.733	-0.758	-0.193	0.675	-0.178	-1.062	-0.002
48	A	48	TYR	0	-0.021	-0.036	4.973	0.020	0.192	-0.001	-0.007	-0.165	0.000
49	A	49	TRP	0	-0.020	0.046	8.683	0.055	0.055	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.073	-0.057	11.944	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.009	-0.006	10.862	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.860	0.931	13.760	-0.267	-0.267	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.086	0.066	10.060	0.068	0.068	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.904	0.947	14.034	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.874	-0.928	16.792	0.140	0.140	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.029	-0.011	14.450	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.955	0.979	18.355	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.976	0.979	18.050	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.876	-0.942	19.479	0.037	0.037	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.820	-0.892	19.784	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.009	-0.014	14.885	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.035	-0.027	19.518	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.927	0.947	22.151	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.024	0.043	23.663	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.014	0.017	24.337	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.030	0.014	26.647	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.936	0.971	25.085	0.147	0.147	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.834	-0.923	21.988	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.024	0.015	17.339	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.066	-0.033	16.165	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.024	0.011	10.809	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.817	-0.871	11.915	-0.565	-0.565	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.003	0.005	5.914	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.004	0.003	7.862	0.081	0.081	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.001	-0.007	2.581	-1.833	-1.482	3.804	-0.809	-3.347	-0.006
76	A	76	GLU	-1	-0.904	-0.950	4.246	-1.772	-1.358	-0.001	-0.101	-0.312	0.000
77	A	77	LYS	1	0.883	0.925	2.341	-11.780	-8.660	4.329	-3.315	-4.134	-0.029
78	A	78	ASP	-1	-0.857	-0.916	3.476	2.927	3.139	0.021	0.024	-0.257	0.000
79	A	79	GLY	0	0.039	0.028	6.065	-0.229	-0.229	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.044	-0.010	7.179	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.912	0.965	6.832	1.011	1.011	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.001	-0.024	5.514	0.383	0.383	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.847	0.899	7.622	0.256	0.256	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.012	-0.001	6.245	0.209	0.209	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.058	-0.042	9.417	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.814	0.890	9.094	0.145	0.145	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.939	0.969	14.662	0.148	0.148	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.018	-0.008	15.324	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.026	0.001	20.379	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.819	0.890	22.055	0.098	0.098	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.045	0.021	26.580	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.017	-0.016	30.362	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.010	0.005	30.259	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.009	0.018	24.730	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.022	0.013	24.439	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.903	-0.949	18.993	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.002	0.006	18.707	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.003	-0.005	14.317	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.019	-0.017	14.063	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.019	0.030	6.505	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.914	0.952	10.822	0.283	0.283	0.000	0.000	0.000	0.000
102	A	102	ARG	1	1.022	1.008	10.130	-0.321	-0.321	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.037	-0.018	11.634	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.007	13.667	0.041	0.041	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.047	0.032	16.676	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.010	-0.005	17.423	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.855	-0.917	18.768	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.018	-0.013	10.511	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.875	0.930	15.254	0.148	0.148	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.009	-0.003	14.470	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.045	-0.011	10.574	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.000	-0.006	13.406	0.060	0.060	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.844	-0.911	15.575	0.081	0.081	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.028	-0.012	16.418	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.016	-0.010	16.696	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.012	-0.005	15.122	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.993	0.986	14.738	-0.200	-0.200	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.015	0.022	15.879	0.061	0.061	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.003	0.004	10.224	0.068	0.068	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.015	0.009	10.810	0.119	0.119	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.013	-0.004	11.730	0.125	0.125	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.025	-0.025	8.620	0.115	0.115	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.029	0.006	3.851	-0.040	0.123	0.001	-0.025	-0.138	0.000
124	A	124	GLU	-1	-0.844	-0.905	7.998	1.797	1.797	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.884	0.937	10.623	-0.646	-0.646	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.066	-0.009	4.849	0.095	0.095	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.018	-0.043	2.482	1.364	-1.722	8.102	-1.101	-3.915	0.000
128	A	128	PRO	0	0.075	0.066	6.146	-0.415	-0.392	-0.001	-0.004	-0.018	0.000
129	A	129	TYR	0	0.023	-0.033	8.075	0.353	0.353	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.016	0.000	9.050	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.023	0.016	6.460	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.023	0.000	2.753	-2.278	-1.433	1.495	-0.504	-1.836	0.000
133	A	133	LEU	0	-0.050	-0.053	6.914	-0.465	-0.465	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.025	-0.001	10.002	-0.301	-0.301	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.024	0.003	8.594	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.062	-0.021	3.441	-0.591	0.052	0.195	-0.165	-0.674	0.000
137	A	137	TYR	0	-0.057	-0.032	7.370	-0.543	-0.543	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.057	0.037	10.012	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.845	0.921	13.453	-0.379	-0.379	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.004	-0.003	15.618	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.022	0.002	18.759	0.025	0.025	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.020	-0.005	16.262	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.031	0.005	17.680	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.879	-0.939	21.160	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.003	-0.003	23.237	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.043	-0.018	19.736	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.025	-0.027	24.261	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.983	-0.959	27.081	0.076	0.076	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.044	0.013	29.001	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.821	-0.912	29.101	0.111	0.111	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.932	-0.970	29.551	0.118	0.118	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.019	-0.005	27.271	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.833	0.912	24.795	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.807	-0.897	24.455	0.254	0.254	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.950	0.984	23.786	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.029	-0.013	19.797	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.001	20.332	0.050	0.050	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.831	0.900	20.896	-0.189	-0.189	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.924	-0.961	17.038	0.391	0.391	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.040	0.018	15.061	0.061	0.061	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.091	-0.035	16.159	0.114	0.114	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.038	0.001	15.912	0.043	0.043	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.002	-0.004	17.106	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.747	-0.869	18.485	0.542	0.542	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.893	0.953	20.151	-0.472	-0.472	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.025	-0.034	22.578	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.896	-0.942	23.134	0.331	0.331	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.004	-0.015	21.524	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.059	-0.026	24.274	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.026	0.012	27.604	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	171	LYS	1	1.003	0.998	25.889	-0.287	-0.287	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.952	0.968	25.184	-0.346	-0.346	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.039	0.028	29.726	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.024	0.012	32.533	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.886	-0.938	30.847	0.174	0.174	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.004	0.018	33.834	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.996	0.992	35.472	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.855	0.918	33.989	-0.179	-0.179	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.014	0.001	36.272	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.010	-0.009	38.973	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.033	-0.025	41.477	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.035	0.005	40.129	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.961	0.999	39.906	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.017	-0.003	44.742	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.897	0.947	46.270	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.850	-0.922	46.863	0.085	0.085	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.014	-0.020	45.830	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.943	0.969	50.634	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.836	-0.898	52.106	0.070	0.070	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.026	-0.010	50.515	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.006	-0.016	54.355	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.024	0.025	56.600	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.782	0.867	54.658	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.048	-0.022	58.014	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.971	-0.972	60.221	0.061	0.061	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.039	-0.001	62.965	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.024	-0.013	66.719	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.022	-0.003	64.518	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.011	0.018	67.835	0.001	0.001	0.000	0.000	0.000	0.000

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