FMO DATABASE

FMODB ID: GNZ51

Calculation Name: 1JSX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JSX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6U5

Base Structure: X-ray

Registration Date: 2023-06-19

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238199.710022
FMO2-HF: Nuclear repulsion	2161244.817295
FMO2-HF: Total energy	-76954.892727
FMO2-MP2: Total energy	-77181.072492

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.
-11.424	-6.638	4.716	-4.135	-5.368	-0.003

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 : -0.004 / 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	3	ASN	0	0.014	0.001	2.281	-4.580	-1.103	2.756	-2.753	-3.480	-0.011
4	A	4	LYS	1	0.932	0.973	2.335	-8.353	-7.044	1.960	-1.382	-1.888	0.008
5	A	5	LEU	0	0.079	0.042	5.172	-0.285	-0.285	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.022	0.025	7.337	0.061	0.061	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.007	-0.018	8.412	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.059	-0.023	9.996	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.019	-0.011	11.537	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.852	0.920	11.507	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.838	-0.903	14.014	0.417	0.417	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.023	0.003	16.411	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.042	0.016	18.702	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.090	-0.045	19.009	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.029	-0.003	19.239	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.016	-0.021	15.253	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.014	0.011	18.209	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.838	-0.934	16.326	0.228	0.228	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.022	0.005	15.799	0.044	0.044	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.078	0.043	16.544	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.880	0.945	10.512	-0.529	-0.529	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.036	-0.037	11.966	0.174	0.174	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.002	-0.001	12.441	0.085	0.085	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.032	0.020	11.595	0.089	0.089	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.046	-0.036	7.117	0.348	0.348	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.025	0.010	8.497	0.349	0.349	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.014	-0.017	10.449	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.003	-0.005	5.511	0.081	0.081	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.032	-0.015	5.441	1.017	1.017	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.009	0.017	7.203	-0.359	-0.359	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.003	-0.004	9.913	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.026	-0.011	5.565	0.055	0.055	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.930	0.968	7.967	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.053	-0.011	10.226	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.063	-0.025	10.713	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.842	-0.937	8.860	0.061	0.061	0.000	0.000	0.000	0.000
37	A	49	MET	0	0.025	0.009	10.000	0.081	0.081	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.001	0.010	7.616	0.040	0.040	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.029	0.002	7.563	0.070	0.070	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.923	0.954	10.140	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	53	HIS	0	0.034	0.022	13.373	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	54	ILE	0	-0.019	0.006	10.793	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.028	0.014	13.847	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.826	-0.905	15.457	0.141	0.141	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.045	-0.051	17.213	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.002	-0.005	15.173	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.011	-0.001	19.082	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	60	VAL	0	0.014	-0.003	21.341	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.030	0.017	22.119	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.027	-0.009	23.751	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	63	TYR	0	-0.006	-0.001	26.250	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.041	0.009	25.485	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	65	GLN	0	0.001	0.001	29.545	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.017	0.000	33.009	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.966	-0.987	31.823	0.086	0.086	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.862	0.959	31.553	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	69	PHE	0	0.001	0.002	28.183	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.002	0.010	28.632	0.002	0.002	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.794	-0.876	22.663	0.159	0.159	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.031	0.011	26.313	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	73	GLY	0	-0.038	-0.004	25.995	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	THR	0	-0.012	-0.041	21.961	0.010	0.010	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.011	0.007	20.539	0.019	0.019	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.073	-0.058	15.520	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.049	0.033	16.730	0.045	0.045	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.070	0.007	14.272	0.035	0.035	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.047	0.005	18.421	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.057	0.005	19.606	0.021	0.021	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.020	-0.010	16.113	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	82	PRO	0	-0.012	-0.006	14.896	0.007	0.007	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.009	0.009	17.262	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.045	-0.019	20.073	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	85	ILE	0	-0.021	-0.003	15.534	0.000	0.000	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.025	-0.026	18.541	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.765	0.872	21.158	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	88	PRO	0	0.011	-0.007	23.002	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.831	-0.896	25.316	0.125	0.125	0.000	0.000	0.000	0.000
78	A	90	ALA	0	0.001	0.021	27.420	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	91	HIS	0	-0.031	-0.027	27.444	0.013	0.013	0.000	0.000	0.000	0.000
80	A	92	PHE	0	-0.014	-0.017	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.025	-0.027	26.432	0.005	0.005	0.000	0.000	0.000	0.000
82	A	94	LEU	0	-0.040	-0.017	21.473	0.005	0.005	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.050	0.031	25.453	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.758	-0.869	24.218	0.090	0.090	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.048	0.025	26.613	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.039	-0.019	25.093	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	99	GLY	0	0.058	0.038	25.248	0.008	0.008	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.886	0.934	19.728	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	101	ARG	1	0.891	0.938	20.553	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.061	0.037	21.201	0.015	0.015	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.945	0.965	22.906	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	104	PHE	0	-0.021	0.002	13.338	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	105	LEU	0	0.047	0.019	18.663	0.018	0.018	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.929	0.962	20.156	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.026	-0.001	17.773	0.008	0.008	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.002	-0.004	15.066	0.011	0.011	0.000	0.000	0.000	0.000
97	A	109	GLN	0	-0.007	0.000	17.391	0.010	0.010	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.051	-0.012	20.165	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.942	-0.999	15.527	0.146	0.146	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.098	-0.045	14.001	0.019	0.019	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.939	0.975	17.560	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.014	0.005	18.711	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.923	-0.973	22.120	0.100	0.100	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.031	-0.005	23.959	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	117	ILE	0	-0.002	-0.001	21.195	0.005	0.005	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.842	-0.901	25.423	0.075	0.075	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.040	-0.015	23.401	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.036	0.016	25.788	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	121	GLN	0	-0.072	-0.045	28.098	0.002	0.002	0.000	0.000	0.000	0.000
110	A	122	SER	0	0.052	0.001	29.469	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.896	0.955	31.023	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	124	VAL	0	0.051	0.005	32.419	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.899	-0.937	34.270	0.041	0.041	0.000	0.000	0.000	0.000
114	A	126	GLU	-1	-1.033	-1.000	35.664	0.033	0.033	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.014	-0.007	32.728	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	PRO	0	0.016	-0.001	35.882	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.032	0.004	36.967	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.952	-0.945	37.923	0.038	0.038	0.000	0.000	0.000	0.000
119	A	131	PRO	0	-0.023	-0.008	37.710	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	132	PRO	0	0.042	0.017	37.677	0.004	0.004	0.000	0.000	0.000	0.000
121	A	133	PHE	0	-0.012	-0.002	32.074	0.002	0.002	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.783	-0.894	33.789	0.071	0.071	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.023	-0.025	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.013	0.004	30.700	0.004	0.004	0.000	0.000	0.000	0.000
125	A	137	ILE	0	-0.017	-0.004	24.708	0.000	0.000	0.000	0.000	0.000	0.000
126	A	138	SER	0	0.037	-0.015	25.565	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	139	ARG	1	0.945	0.978	20.209	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	140	ALA	0	-0.104	-0.058	24.312	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	141	PHE	0	0.001	0.004	26.076	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.002	0.005	28.419	0.004	0.004	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.044	-0.047	30.260	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.019	-0.001	31.325	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.005	0.006	33.539	0.001	0.001	0.000	0.000	0.000	0.000
134	A	146	ASP	-1	-0.850	-0.897	33.082	0.042	0.042	0.000	0.000	0.000	0.000
135	A	147	MET	0	-0.038	-0.021	29.971	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.013	0.012	32.974	0.001	0.001	0.000	0.000	0.000	0.000
137	A	149	SER	0	0.017	0.006	36.091	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	150	TRP	0	-0.058	-0.033	34.158	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	CYS	0	-0.045	-0.018	32.549	0.002	0.002	0.000	0.000	0.000	0.000
140	A	152	HIS	1	0.904	0.952	35.263	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	153	HIS	0	-0.015	-0.019	36.147	0.000	0.000	0.000	0.000	0.000	0.000
142	A	154	LEU	0	-0.028	-0.003	33.068	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.014	0.001	35.861	0.002	0.002	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.057	0.016	37.536	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.861	-0.916	40.355	0.039	0.039	0.000	0.000	0.000	0.000
146	A	158	GLN	0	-0.018	-0.040	41.141	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.026	0.039	37.217	0.003	0.003	0.000	0.000	0.000	0.000
148	A	160	ARG	1	0.777	0.859	34.207	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.016	0.009	32.714	0.004	0.004	0.000	0.000	0.000	0.000
150	A	162	TYR	0	0.018	0.000	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	ALA	0	0.036	0.009	27.711	0.004	0.004	0.000	0.000	0.000	0.000
152	A	164	LEU	0	-0.055	-0.011	21.770	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.856	0.908	25.445	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.014	0.011	25.176	0.007	0.007	0.000	0.000	0.000	0.000
155	A	167	GLN	0	-0.001	-0.021	25.987	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	MET	0	0.033	0.024	29.318	0.004	0.004	0.000	0.000	0.000	0.000
157	A	169	PRO	0	-0.007	0.002	31.086	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.925	-0.980	33.165	0.037	0.037	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.874	-0.933	36.278	0.031	0.031	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.790	-0.906	31.324	0.055	0.055	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.031	-0.019	34.935	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	ALA	0	-0.003	0.008	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.053	-0.019	38.611	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.037	-0.002	36.556	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.029	-0.008	40.071	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.906	-0.946	43.129	0.032	0.032	0.000	0.000	0.000	0.000
167	A	179	GLU	-1	-0.852	-0.930	44.512	0.032	0.032	0.000	0.000	0.000	0.000
168	A	180	TYR	0	-0.079	-0.045	39.836	0.003	0.003	0.000	0.000	0.000	0.000
169	A	181	GLN	0	-0.016	-0.006	41.145	0.000	0.000	0.000	0.000	0.000	0.000
170	A	182	VAL	0	0.006	-0.012	36.140	0.003	0.003	0.000	0.000	0.000	0.000
171	A	183	GLU	-1	-0.803	-0.860	37.241	0.060	0.060	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.030	-0.033	35.335	0.001	0.001	0.000	0.000	0.000	0.000
173	A	185	VAL	0	0.016	0.003	32.414	0.003	0.003	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.020	0.000	29.536	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.885	0.958	29.353	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.044	-0.029	24.382	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.009	-0.015	25.527	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.022	0.006	20.465	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.019	0.003	18.404	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.151	0.101	19.079	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.136	-0.041	16.267	0.010	0.010	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.896	-1.001	20.454	0.042	0.042	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.085	-0.038	21.213	0.007	0.007	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.831	-0.909	21.986	0.060	0.060	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.810	0.889	19.362	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	198	HIS	0	0.009	0.001	25.354	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.020	0.003	26.391	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	VAL	0	0.016	0.000	28.594	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.005	0.005	31.380	0.005	0.005	0.000	0.000	0.000	0.000
190	A	202	ILE	0	0.004	-0.002	33.645	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.854	0.942	36.343	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	204	ALA	0	0.038	0.022	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	205	ASN	0	-0.020	-0.008	41.973	0.002	0.002	0.000	0.000	0.000	0.000
194	A	206	LYS	1	0.831	0.902	45.004	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	207	ILE	0	-0.022	-0.004	47.728	-0.002	-0.002	0.000	0.000	0.000	0.000

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