FMO DATABASE

FMODB ID: 2J2VR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2085953.260795
FMO2-HF: Nuclear repulsion	2006577.73688
FMO2-HF: Total energy	-79375.523915
FMO2-MP2: Total energy	-79611.403058

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.
-16.649	-9.269	18.069	-7.45	-17.998	-0.035

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 : -0.016 / 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	0.011	0.002	2.558	-1.770	1.375	0.543	-1.416	-2.272	0.006
4	A	4	GLU	-1	-0.830	-0.892	5.008	-1.602	-1.518	-0.001	-0.006	-0.077	0.000
5	A	5	ARG	1	0.897	0.943	8.409	0.999	0.999	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.024	0.004	8.770	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.027	-0.013	10.411	0.101	0.101	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.022	-0.017	13.168	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.829	0.895	15.487	0.316	0.316	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.002	-0.015	19.103	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.004	0.018	15.496	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.786	0.836	17.154	0.044	0.044	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.032	0.018	21.465	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.008	0.034	16.606	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.035	0.013	20.233	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.835	-0.926	19.988	-0.299	-0.299	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.001	-0.003	15.623	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.017	-0.002	14.936	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.015	-0.003	12.325	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.822	-0.902	11.987	-0.957	-0.957	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.057	-0.029	8.184	0.107	0.107	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.949	0.958	10.547	0.728	0.728	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.865	-0.928	8.607	-1.871	-1.871	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.013	0.018	9.958	0.269	0.269	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.010	-0.004	11.027	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.034	-0.020	11.008	0.139	0.139	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.028	0.016	13.714	0.041	0.041	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.013	-0.007	13.007	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.030	0.009	16.246	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.065	0.026	19.878	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.052	0.034	22.075	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.007	0.008	22.923	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.050	0.028	22.698	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.043	-0.041	21.355	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.051	0.027	19.455	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.900	0.942	16.496	0.180	0.180	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.024	0.012	15.099	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.015	-0.001	14.958	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.009	0.021	11.891	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.051	0.018	10.186	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.786	-0.857	10.069	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.000	-0.001	11.281	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.025	0.015	5.874	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.025	0.014	6.778	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.018	-0.010	7.964	0.082	0.082	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.006	-0.006	8.774	0.051	0.051	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.009	0.004	2.617	-0.702	-0.188	0.790	-0.188	-1.116	-0.002
48	A	48	TYR	0	-0.013	-0.033	4.611	-0.028	0.172	-0.001	-0.012	-0.188	0.000
49	A	49	TRP	0	-0.014	0.049	8.700	0.053	0.053	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.055	-0.050	12.036	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.016	0.000	10.902	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.870	0.938	13.692	-0.250	-0.250	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.073	0.046	10.079	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.881	0.916	13.853	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.787	-0.894	16.561	0.131	0.131	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.067	-0.017	14.238	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.898	0.946	18.179	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.911	0.957	17.870	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.865	-0.938	19.417	0.031	0.031	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.814	-0.876	19.215	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.024	-0.019	14.377	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.050	-0.037	19.453	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.921	0.949	22.132	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.014	0.038	23.569	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.016	0.014	24.262	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.030	0.014	26.567	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.904	0.953	24.394	0.156	0.156	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.773	-0.881	21.832	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.046	-0.006	17.303	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.050	-0.022	15.692	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.013	0.006	10.818	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.822	-0.864	11.919	-0.534	-0.534	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.006	0.012	5.936	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.008	0.004	7.950	0.080	0.080	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.001	-0.007	2.670	-2.472	-1.157	2.202	-0.730	-2.786	-0.008
76	A	76	GLU	-1	-0.863	-0.930	4.336	-1.426	-1.059	-0.001	-0.087	-0.279	0.000
77	A	77	LYS	1	0.859	0.910	2.353	-10.839	-7.864	4.095	-3.101	-3.968	-0.026
78	A	78	ASP	-1	-0.816	-0.893	3.471	3.345	3.570	0.020	0.028	-0.274	0.000
79	A	79	GLY	0	0.035	0.026	6.048	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.049	-0.011	7.184	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.831	0.909	6.835	1.312	1.312	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.021	-0.014	5.808	0.383	0.383	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.848	0.888	7.741	0.242	0.242	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.003	6.272	0.198	0.198	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.041	-0.033	9.515	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.792	0.880	9.116	0.139	0.139	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.893	0.941	14.762	0.133	0.133	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.034	-0.020	15.058	0.026	0.026	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.029	0.006	20.417	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.810	0.883	21.990	0.100	0.100	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.041	0.018	26.589	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.013	-0.012	30.374	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.024	0.022	30.203	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.020	0.001	24.762	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.019	0.010	24.528	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.829	-0.919	18.641	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.003	0.008	18.872	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.001	-0.011	14.522	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.004	-0.012	14.192	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.014	0.024	6.736	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.891	0.948	11.060	0.262	0.262	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.990	0.991	10.401	-0.341	-0.341	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.026	-0.013	11.783	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.009	13.792	0.041	0.041	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.047	0.031	16.806	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.004	-0.004	17.431	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.809	-0.893	18.871	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.010	-0.002	10.373	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.836	0.902	15.523	0.138	0.138	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.002	0.002	14.776	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.040	-0.008	10.891	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.012	-0.011	13.511	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.821	-0.879	15.933	0.086	0.086	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.033	-0.010	16.654	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.005	-0.037	16.937	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.047	0.006	15.290	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.958	0.977	14.926	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.012	0.020	16.098	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.010	0.010	10.461	0.069	0.069	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.028	0.016	11.093	0.075	0.075	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.040	-0.018	11.931	0.127	0.127	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.024	-0.025	8.842	0.109	0.109	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.036	0.011	3.964	0.035	0.172	0.000	-0.018	-0.119	0.000
124	A	124	GLU	-1	-0.841	-0.900	8.294	1.739	1.739	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.888	0.942	10.816	-0.623	-0.623	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.062	-0.008	5.223	0.088	0.088	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.002	-0.037	2.615	1.146	-1.350	6.990	-0.950	-3.544	-0.002
128	A	128	PRO	0	0.052	0.051	6.303	-0.341	-0.319	-0.001	-0.003	-0.018	0.000
129	A	129	TYR	0	0.027	-0.025	8.072	0.369	0.369	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.001	-0.004	9.030	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.022	0.017	6.545	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.037	0.005	2.510	-2.131	-1.944	3.139	-0.778	-2.548	-0.003
133	A	133	LEU	0	-0.054	-0.049	6.777	-0.455	-0.455	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.042	-0.011	9.773	-0.281	-0.281	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.016	0.006	8.651	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.064	-0.023	3.277	-0.659	0.046	0.294	-0.189	-0.809	0.000
137	A	137	TYR	0	-0.052	-0.027	7.348	-0.541	-0.541	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.051	0.031	9.759	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.807	0.882	13.426	-0.399	-0.399	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.000	-0.011	15.283	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.016	0.007	18.412	0.024	0.024	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.009	-0.005	15.958	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.031	0.003	17.591	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.877	-0.945	21.142	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.024	0.012	23.140	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.048	-0.025	19.743	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.035	-0.023	24.226	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.987	-0.963	27.049	0.078	0.078	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.003	-0.036	28.964	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.796	-0.890	29.062	0.113	0.113	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.891	-0.921	29.503	0.115	0.115	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.004	0.005	27.203	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.814	0.887	24.755	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.757	-0.833	24.408	0.245	0.245	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.945	0.989	22.071	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.043	-0.023	19.686	0.032	0.032	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	-0.003	20.150	0.051	0.051	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.758	0.833	20.796	-0.181	-0.181	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.872	-0.915	17.717	0.330	0.330	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.037	0.018	15.049	0.061	0.061	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.078	-0.027	16.030	0.113	0.113	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.040	-0.009	16.106	0.012	0.012	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.003	-0.004	17.149	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.751	-0.876	18.449	0.527	0.527	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.903	0.964	20.148	-0.458	-0.458	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.037	-0.041	22.579	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.885	-0.940	23.076	0.328	0.328	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.003	-0.014	21.568	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.061	-0.026	24.290	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.020	0.009	27.632	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.938	0.969	26.301	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.975	0.971	24.721	-0.349	-0.349	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.043	0.026	29.748	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.018	0.014	32.522	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.834	-0.906	30.570	0.178	0.178	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.009	0.006	33.847	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.997	0.996	35.514	-0.151	-0.151	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.863	0.922	34.110	-0.175	-0.175	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.019	0.000	36.300	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.002	-0.007	39.019	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.010	-0.007	41.530	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.022	-0.006	40.257	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.971	1.004	40.000	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.006	0.000	44.806	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.876	0.935	45.763	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.861	-0.925	46.842	0.083	0.083	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.012	-0.020	46.179	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.954	0.978	50.709	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.801	-0.876	52.121	0.068	0.068	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.008	0.002	50.520	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.011	-0.004	54.429	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.031	0.026	56.657	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.762	0.852	54.047	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.072	-0.048	57.614	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.958	-0.963	60.304	0.058	0.058	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.043	0.008	63.040	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.012	-0.011	66.791	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.027	-0.036	63.906	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.017	0.018	67.900	0.000	0.000	0.000	0.000	0.000	0.000

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