FMO DATABASE

FMODB ID: 1NKQZ

Calculation Name: 4JZ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JZ5

Chain ID: A

ChEMBL ID:

UniProt ID: B6D7J9

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	OptAll
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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2498843.563875
FMO2-HF: Nuclear repulsion	2417294.239985
FMO2-HF: Total energy	-81549.32389
FMO2-MP2: Total energy	-81786.60627

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:GLY)

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

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.
-3.704	-1.571	-0.002	-1.151	-0.98	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	-1	HIS	0	0.037	0.019	3.868	0.119	1.843	-0.012	-0.957	-0.755	0.003
4	A	0	MET	0	-0.029	0.009	7.005	0.650	0.650	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.023	-0.018	6.022	-0.290	-0.290	0.000	0.000	0.000	0.000
6	A	2	VAL	0	0.012	0.006	4.802	-0.147	-0.147	0.000	0.000	0.000	0.000
7	A	3	LEU	0	0.032	0.046	7.285	0.216	0.216	0.000	0.000	0.000	0.000
8	A	4	VAL	0	-0.010	-0.008	10.974	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.010	-0.006	13.576	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.778	-0.855	17.318	0.086	0.086	0.000	0.000	0.000	0.000
11	A	7	ILE	0	0.001	0.009	20.698	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	8	SER	0	0.030	0.004	23.960	0.015	0.015	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.856	0.945	27.717	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	10	TRP	0	0.038	0.009	29.073	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	11	GLN	0	0.035	0.020	24.721	0.000	0.000	0.000	0.000	0.000	0.000
16	A	12	PRO	0	-0.001	0.003	27.984	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	13	THR	0	-0.003	-0.005	29.376	0.002	0.002	0.000	0.000	0.000	0.000
18	A	14	VAL	0	0.022	0.014	23.254	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	15	ASN	0	-0.012	0.007	24.062	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	16	TYR	0	0.040	-0.015	22.093	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	17	SER	0	0.023	0.009	20.579	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	18	GLY	0	-0.030	-0.013	19.923	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.014	-0.015	17.548	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.808	0.877	15.587	0.247	0.247	0.000	0.000	0.000	0.000
25	A	21	GLU	-1	-0.968	-0.959	14.159	-0.632	-0.632	0.000	0.000	0.000	0.000
26	A	22	ASP	-1	-0.905	-0.952	11.711	-0.881	-0.881	0.000	0.000	0.000	0.000
27	A	23	VAL	0	-0.069	-0.026	11.154	0.002	0.002	0.000	0.000	0.000	0.000
28	A	24	GLY	0	0.031	0.016	10.422	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	25	PHE	0	-0.009	-0.019	11.355	0.083	0.083	0.000	0.000	0.000	0.000
30	A	26	VAL	0	0.009	0.005	14.457	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	27	VAL	0	0.002	0.012	17.866	0.022	0.022	0.000	0.000	0.000	0.000
32	A	28	ILE	0	-0.017	-0.013	20.583	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.794	0.885	24.181	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	30	SER	0	0.004	-0.037	27.213	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	31	SER	0	0.013	-0.010	29.779	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.028	0.018	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	33	GLY	0	0.054	0.006	34.453	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	34	THR	0	0.016	-0.013	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	35	GLN	0	-0.038	0.006	38.782	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	36	LYS	1	0.845	0.915	35.986	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	37	TYR	0	0.053	0.010	33.732	0.005	0.005	0.000	0.000	0.000	0.000
42	A	38	ASP	-1	-0.766	-0.868	30.798	0.001	0.001	0.000	0.000	0.000	0.000
43	A	39	GLU	-1	-0.781	-0.904	32.918	0.001	0.001	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.852	0.921	30.316	0.034	0.034	0.000	0.000	0.000	0.000
45	A	41	LEU	0	0.033	0.036	28.553	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	42	GLU	-1	-0.785	-0.887	29.034	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	43	GLN	0	-0.058	-0.021	29.100	0.000	0.000	0.000	0.000	0.000	0.000
48	A	44	HIS	0	0.035	0.018	25.351	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	45	ALA	0	0.019	0.014	25.370	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.888	0.937	25.761	0.017	0.017	0.000	0.000	0.000	0.000
51	A	47	GLY	0	-0.041	-0.018	26.304	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	48	LEU	0	-0.009	-0.022	20.163	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.855	-0.929	21.800	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.943	0.988	23.431	0.106	0.106	0.000	0.000	0.000	0.000
55	A	51	VAL	0	-0.044	-0.017	20.371	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	52	GLY	0	0.072	0.041	19.647	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	53	MET	0	-0.082	-0.024	15.427	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	54	PRO	0	0.005	0.007	14.635	0.027	0.027	0.000	0.000	0.000	0.000
59	A	55	PHE	0	0.020	-0.012	17.196	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	56	GLY	0	0.058	0.032	19.544	0.023	0.023	0.000	0.000	0.000	0.000
61	A	57	LEU	0	-0.043	-0.014	21.575	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	58	TYR	0	0.009	-0.030	23.791	0.020	0.020	0.000	0.000	0.000	0.000
63	A	59	HIS	1	0.765	0.898	25.847	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	60	TYR	0	-0.005	-0.008	29.435	0.008	0.008	0.000	0.000	0.000	0.000
65	A	61	ALA	0	-0.032	-0.026	30.933	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	62	LEU	0	-0.081	-0.048	33.550	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	63	PHE	0	-0.012	0.015	33.867	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	64	GLU	-1	-0.792	-0.907	38.886	0.050	0.050	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.034	0.021	40.731	0.001	0.001	0.000	0.000	0.000	0.000
70	A	66	GLY	0	0.007	0.000	41.729	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.032	0.005	41.873	0.006	0.006	0.000	0.000	0.000	0.000
72	A	68	ASP	-1	-0.787	-0.889	41.378	0.055	0.055	0.000	0.000	0.000	0.000
73	A	69	THR	0	-0.045	-0.051	36.489	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	70	ILE	0	0.027	0.012	36.918	0.004	0.004	0.000	0.000	0.000	0.000
75	A	71	ASN	0	-0.028	-0.002	38.414	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	GLU	-1	-0.720	-0.856	35.318	0.066	0.066	0.000	0.000	0.000	0.000
77	A	73	ALA	0	0.006	0.013	33.621	0.001	0.001	0.000	0.000	0.000	0.000
78	A	74	ASN	0	0.011	-0.006	33.969	0.002	0.002	0.000	0.000	0.000	0.000
79	A	75	MET	0	-0.012	0.027	35.258	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.024	-0.001	27.656	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	77	VAL	0	0.020	0.005	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	78	SER	0	-0.025	-0.023	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	79	ALA	0	-0.023	-0.010	30.673	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	80	TYR	0	0.026	0.014	25.944	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	81	LYS	1	0.943	0.972	29.837	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.883	0.930	32.888	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	83	CYS	0	-0.075	-0.033	27.671	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.894	0.917	28.362	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	85	GLN	0	-0.085	-0.035	30.490	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	86	LEU	0	-0.082	-0.047	31.005	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	87	GLY	0	0.006	0.014	30.093	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	88	ALA	0	0.004	0.016	25.788	0.000	0.000	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.800	-0.881	23.618	0.059	0.059	0.000	0.000	0.000	0.000
94	A	90	PRO	0	-0.088	-0.037	22.458	0.006	0.006	0.000	0.000	0.000	0.000
95	A	91	THR	0	0.008	-0.017	18.114	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	92	PHE	0	-0.050	-0.026	18.450	0.043	0.043	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.016	0.004	21.575	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	94	PHE	0	0.029	0.011	18.775	0.023	0.023	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.003	0.016	24.888	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	96	ASH	0	-0.076	-0.084	26.145	0.011	0.011	0.000	0.000	0.000	0.000
101	A	97	TYR	0	0.030	-0.006	27.711	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.822	-0.882	29.006	0.086	0.086	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.803	-0.875	30.888	0.049	0.049	0.000	0.000	0.000	0.000
104	A	100	VAL	0	-0.021	-0.027	34.746	0.006	0.006	0.000	0.000	0.000	0.000
105	A	101	LYS	1	0.880	0.936	37.797	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.061	-0.017	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	103	LYS	1	0.862	0.929	41.705	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	104	SER	0	-0.037	-0.011	44.241	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	105	GLY	0	0.054	0.030	42.079	0.002	0.002	0.000	0.000	0.000	0.000
110	A	106	ASN	0	-0.001	-0.011	37.236	0.004	0.004	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.069	0.027	33.343	0.002	0.002	0.000	0.000	0.000	0.000
112	A	108	VAL	0	0.042	0.036	32.396	0.003	0.003	0.000	0.000	0.000	0.000
113	A	109	ASN	0	0.017	-0.001	33.827	0.010	0.010	0.000	0.000	0.000	0.000
114	A	110	GLU	-1	-0.767	-0.844	36.420	0.086	0.086	0.000	0.000	0.000	0.000
115	A	111	CYS	0	-0.039	-0.026	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	GLN	0	-0.047	-0.025	30.400	0.011	0.011	0.000	0.000	0.000	0.000
117	A	113	ARG	1	0.845	0.894	33.004	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.005	0.002	29.712	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	115	ILE	0	0.021	-0.005	27.128	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	116	ASP	-1	-0.841	-0.908	30.668	0.149	0.149	0.000	0.000	0.000	0.000
121	A	117	HIS	0	-0.021	-0.016	32.874	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	VAL	0	-0.021	-0.019	29.018	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.866	0.936	25.773	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	120	GLY	0	0.015	0.012	30.229	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	121	GLN	0	-0.034	-0.022	33.533	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	122	THR	0	-0.077	-0.055	29.112	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	123	GLY	0	0.005	0.018	28.800	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	124	VAL	0	-0.021	-0.001	23.636	0.019	0.019	0.000	0.000	0.000	0.000
129	A	125	LYS	1	0.875	0.934	19.651	-0.326	-0.326	0.000	0.000	0.000	0.000
130	A	126	VAL	0	-0.001	-0.013	23.464	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	127	GLY	0	0.008	0.018	22.137	0.019	0.019	0.000	0.000	0.000	0.000
132	A	128	LEU	0	-0.037	-0.025	22.981	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	129	TYR	0	-0.040	-0.031	21.863	0.024	0.024	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.023	0.017	24.213	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.065	0.040	24.207	0.013	0.013	0.000	0.000	0.000	0.000
136	A	132	ASP	-1	-0.779	-0.870	23.774	0.178	0.178	0.000	0.000	0.000	0.000
137	A	133	SER	0	0.003	-0.014	25.425	0.005	0.005	0.000	0.000	0.000	0.000
138	A	134	PHE	0	0.022	0.035	28.968	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	135	TRP	0	0.032	-0.007	23.601	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	136	LYS	1	0.890	0.952	27.063	-0.166	-0.166	0.000	0.000	0.000	0.000
141	A	137	THR	0	-0.040	-0.032	30.070	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	138	HIS	1	0.832	0.912	32.094	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	139	ASP	-1	-0.798	-0.877	32.132	0.146	0.146	0.000	0.000	0.000	0.000
144	A	140	LEU	0	0.036	0.011	27.947	0.005	0.005	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.835	-0.885	25.811	0.251	0.251	0.000	0.000	0.000	0.000
146	A	142	LYS	1	0.855	0.919	27.920	-0.138	-0.138	0.000	0.000	0.000	0.000
147	A	143	VAL	0	-0.043	-0.004	28.371	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	144	LYS	1	0.805	0.895	27.546	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	145	HIS	0	0.053	0.012	22.667	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	146	ASP	-1	-0.761	-0.867	21.107	0.298	0.298	0.000	0.000	0.000	0.000
151	A	147	LEU	0	-0.050	-0.023	15.975	0.053	0.053	0.000	0.000	0.000	0.000
152	A	148	ARG	1	0.785	0.869	19.399	-0.372	-0.372	0.000	0.000	0.000	0.000
153	A	149	TRP	0	-0.019	-0.008	18.536	0.046	0.046	0.000	0.000	0.000	0.000
154	A	150	VAL	0	-0.005	-0.014	19.045	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	151	ALA	0	0.038	0.030	19.615	0.009	0.009	0.000	0.000	0.000	0.000
156	A	152	ARG	1	0.840	0.894	20.997	-0.140	-0.140	0.000	0.000	0.000	0.000
157	A	153	TYR	0	0.031	0.004	20.711	0.008	0.008	0.000	0.000	0.000	0.000
158	A	154	GLY	0	-0.036	-0.003	22.416	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	155	VAL	0	-0.012	-0.015	23.247	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.761	-0.849	23.210	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	157	ASN	0	0.023	0.006	21.569	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	158	GLY	0	0.043	0.029	21.120	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	159	LYS	1	0.877	0.928	15.904	0.217	0.217	0.000	0.000	0.000	0.000
164	A	160	PRO	0	0.025	0.017	13.565	0.026	0.026	0.000	0.000	0.000	0.000
165	A	161	SER	0	0.052	0.034	16.634	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	162	THR	0	-0.035	-0.030	18.659	0.024	0.024	0.000	0.000	0.000	0.000
167	A	163	LYS	1	0.971	0.994	12.700	-0.500	-0.500	0.000	0.000	0.000	0.000
168	A	164	PRO	0	-0.018	-0.008	18.219	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	165	SER	0	-0.085	-0.052	20.756	0.019	0.019	0.000	0.000	0.000	0.000
170	A	166	ILE	0	0.017	0.007	21.967	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	167	PRO	0	0.044	0.014	19.094	0.018	0.018	0.000	0.000	0.000	0.000
172	A	168	TYR	0	0.007	0.007	13.006	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	169	ASP	-1	-0.775	-0.868	14.995	0.600	0.600	0.000	0.000	0.000	0.000
174	A	170	LEU	0	-0.025	-0.023	13.484	0.102	0.102	0.000	0.000	0.000	0.000
175	A	171	TRP	0	-0.035	-0.024	13.901	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	172	GLN	0	0.047	0.026	15.613	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	173	TYR	0	-0.008	-0.028	13.412	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	174	THR	0	-0.063	-0.053	18.294	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	175	SER	0	0.062	0.041	20.863	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	176	LYS	1	0.763	0.875	23.331	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	177	GLY	0	0.023	0.013	20.505	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.967	0.975	20.473	0.181	0.181	0.000	0.000	0.000	0.000
183	A	179	ILE	0	0.045	0.016	17.476	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	180	LYS	1	0.975	0.977	20.497	0.256	0.256	0.000	0.000	0.000	0.000
185	A	181	ALA	0	-0.015	0.007	21.156	0.014	0.014	0.000	0.000	0.000	0.000
186	A	182	ILE	0	-0.002	-0.007	21.810	0.019	0.019	0.000	0.000	0.000	0.000
187	A	183	ALA	0	0.007	0.015	24.840	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	184	SER	0	-0.029	-0.022	27.315	0.002	0.002	0.000	0.000	0.000	0.000
189	A	185	PRO	0	0.015	0.013	25.155	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	186	VAL	0	-0.012	-0.004	20.462	0.007	0.007	0.000	0.000	0.000	0.000
191	A	187	ASP	-1	-0.772	-0.866	21.028	0.024	0.024	0.000	0.000	0.000	0.000
192	A	188	MET	0	-0.074	-0.013	15.561	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	189	ASN	0	0.003	-0.007	15.145	0.066	0.066	0.000	0.000	0.000	0.000
194	A	190	THR	0	-0.029	-0.027	9.599	0.008	0.008	0.000	0.000	0.000	0.000
195	A	191	CYS	0	-0.003	-0.008	9.411	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	192	SER	0	0.052	0.041	7.010	0.065	0.065	0.000	0.000	0.000	0.000
197	A	193	SER	0	0.075	0.009	3.381	-2.216	-1.807	0.010	-0.194	-0.225	0.001
198	A	194	ASP	-1	-0.914	-0.940	6.336	0.832	0.832	0.000	0.000	0.000	0.000
199	A	195	ILE	0	0.016	0.002	9.734	-0.340	-0.340	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.018	-0.005	7.546	-0.243	-0.243	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.015	-0.012	9.768	-0.249	-0.249	0.000	0.000	0.000	0.000
202	A	198	LYS	1	0.886	0.948	11.350	-0.708	-0.708	0.000	0.000	0.000	0.000
203	A	199	LEU	0	-0.036	-0.019	12.951	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	200	LYS	1	0.837	0.925	10.341	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	201	GLY	0	0.043	0.030	15.233	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.075	-0.023	14.542	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)