FMO DATABASE

FMODB ID: 5JQ3Z

Calculation Name: 1KA9-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KA9

Chain ID: H

ChEMBL ID:

UniProt ID: Q7SIC0

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2161716.112065
FMO2-HF: Nuclear repulsion	2088107.393204
FMO2-HF: Total energy	-73608.718861
FMO2-MP2: Total energy	-73825.934423

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(H:3:MET)

Summations of interaction energy for fragment #1(H: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.
-24.369	-13.219	12.831	-7.483	-16.496	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.029

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	H	5	ALA	0	-0.010	0.000	3.880	-0.719	1.166	-0.006	-0.841	-1.037	0.004
4	H	6	LEU	0	-0.024	-0.018	5.088	0.026	0.071	-0.001	-0.004	-0.040	0.000
5	H	7	LEU	0	-0.061	-0.030	8.773	0.251	0.251	0.000	0.000	0.000	0.000
6	H	8	ILE	0	0.013	-0.004	11.337	-0.038	-0.038	0.000	0.000	0.000	0.000
7	H	9	ASP	-1	-0.853	-0.936	13.981	-0.190	-0.190	0.000	0.000	0.000	0.000
8	H	10	TYR	0	-0.044	-0.049	17.496	-0.012	-0.012	0.000	0.000	0.000	0.000
9	H	11	GLY	0	0.037	0.031	20.613	0.021	0.021	0.000	0.000	0.000	0.000
10	H	12	SER	0	-0.040	-0.020	21.042	0.038	0.038	0.000	0.000	0.000	0.000
11	H	13	GLY	0	0.050	0.024	18.526	-0.021	-0.021	0.000	0.000	0.000	0.000
12	H	14	ASN	0	-0.075	-0.061	18.056	0.022	0.022	0.000	0.000	0.000	0.000
13	H	15	LEU	0	0.083	0.040	15.881	0.036	0.036	0.000	0.000	0.000	0.000
14	H	16	ARG	1	0.987	0.995	15.523	0.110	0.110	0.000	0.000	0.000	0.000
15	H	17	SER	0	0.022	0.005	16.140	-0.018	-0.018	0.000	0.000	0.000	0.000
16	H	18	ALA	0	0.040	0.020	13.399	0.060	0.060	0.000	0.000	0.000	0.000
17	H	19	ALA	0	0.040	0.025	11.333	0.094	0.094	0.000	0.000	0.000	0.000
18	H	20	LYS	1	0.804	0.874	11.017	0.382	0.382	0.000	0.000	0.000	0.000
19	H	21	ALA	0	0.010	0.009	12.586	0.047	0.047	0.000	0.000	0.000	0.000
20	H	22	LEU	0	0.010	0.004	7.125	0.227	0.227	0.000	0.000	0.000	0.000
21	H	23	GLU	-1	-0.764	-0.870	7.506	-0.244	-0.244	0.000	0.000	0.000	0.000
22	H	24	ALA	0	-0.043	-0.014	8.972	0.066	0.066	0.000	0.000	0.000	0.000
23	H	25	ALA	0	-0.013	-0.001	8.129	0.051	0.051	0.000	0.000	0.000	0.000
24	H	26	GLY	0	-0.004	0.007	6.560	0.684	0.684	0.000	0.000	0.000	0.000
25	H	27	PHE	0	-0.028	-0.023	2.339	-2.775	-2.119	3.598	-1.137	-3.118	0.009
26	H	28	SER	0	0.023	0.016	3.267	0.238	0.867	0.003	-0.189	-0.442	0.000
27	H	29	VAL	0	-0.011	-0.003	5.135	-0.571	-0.538	-0.001	-0.009	-0.023	0.000
28	H	30	ALA	0	-0.009	0.006	8.042	-0.144	-0.144	0.000	0.000	0.000	0.000
29	H	31	VAL	0	-0.019	-0.009	10.455	0.111	0.111	0.000	0.000	0.000	0.000
30	H	32	ALA	0	-0.012	-0.006	13.321	-0.045	-0.045	0.000	0.000	0.000	0.000
31	H	33	GLN	0	-0.017	-0.009	15.754	0.026	0.026	0.000	0.000	0.000	0.000
32	H	34	ASP	-1	-0.804	-0.898	17.681	-0.481	-0.481	0.000	0.000	0.000	0.000
33	H	35	PRO	0	-0.004	-0.004	16.507	-0.088	-0.088	0.000	0.000	0.000	0.000
34	H	36	LYS	1	0.821	0.902	15.650	0.570	0.570	0.000	0.000	0.000	0.000
35	H	37	ALA	0	0.031	0.028	15.790	-0.070	-0.070	0.000	0.000	0.000	0.000
36	H	38	HIS	0	-0.036	-0.030	10.587	-0.179	-0.179	0.000	0.000	0.000	0.000
37	H	39	GLU	-1	-0.809	-0.885	11.135	-0.968	-0.968	0.000	0.000	0.000	0.000
38	H	40	GLU	-1	-0.925	-0.956	8.582	-1.499	-1.499	0.000	0.000	0.000	0.000
39	H	41	ALA	0	-0.064	-0.033	6.573	-0.619	-0.619	0.000	0.000	0.000	0.000
40	H	42	ASP	-1	-0.829	-0.906	2.341	-12.893	-10.028	4.647	-3.416	-4.096	-0.036
41	H	43	LEU	0	-0.051	-0.011	2.442	-0.301	0.841	0.908	-0.391	-1.658	0.000
42	H	44	LEU	0	0.001	0.019	4.149	0.225	0.297	0.002	-0.025	-0.049	0.000
43	H	45	VAL	0	0.000	-0.017	7.502	0.339	0.339	0.000	0.000	0.000	0.000
44	H	46	LEU	0	0.039	0.032	9.680	-0.105	-0.105	0.000	0.000	0.000	0.000
45	H	47	PRO	0	0.008	0.013	13.341	0.113	0.113	0.000	0.000	0.000	0.000
46	H	48	GLY	0	0.079	0.031	15.643	-0.048	-0.048	0.000	0.000	0.000	0.000
47	H	49	GLN	0	-0.065	-0.047	19.364	0.065	0.065	0.000	0.000	0.000	0.000
48	H	50	GLY	0	0.024	0.017	22.884	-0.022	-0.022	0.000	0.000	0.000	0.000
49	H	51	HIS	0	0.002	-0.004	25.234	-0.004	-0.004	0.000	0.000	0.000	0.000
50	H	52	PHE	0	0.058	0.023	22.888	-0.015	-0.015	0.000	0.000	0.000	0.000
51	H	53	GLY	0	0.019	0.003	25.159	-0.012	-0.012	0.000	0.000	0.000	0.000
52	H	54	GLN	0	-0.041	-0.022	25.179	-0.027	-0.027	0.000	0.000	0.000	0.000
53	H	55	VAL	0	0.014	0.010	20.850	-0.017	-0.017	0.000	0.000	0.000	0.000
54	H	56	MET	0	0.004	0.004	21.213	-0.025	-0.025	0.000	0.000	0.000	0.000
55	H	57	ARG	1	0.800	0.873	23.478	0.087	0.087	0.000	0.000	0.000	0.000
56	H	58	ALA	0	0.055	0.026	23.825	-0.016	-0.016	0.000	0.000	0.000	0.000
57	H	59	PHE	0	-0.019	-0.003	16.116	-0.031	-0.031	0.000	0.000	0.000	0.000
58	H	60	GLN	0	-0.024	-0.012	20.918	-0.018	-0.018	0.000	0.000	0.000	0.000
59	H	61	GLU	-1	-0.822	-0.879	23.514	-0.146	-0.146	0.000	0.000	0.000	0.000
60	H	62	SER	0	-0.038	-0.031	20.481	-0.019	-0.019	0.000	0.000	0.000	0.000
61	H	63	GLY	0	0.029	0.012	20.835	-0.038	-0.038	0.000	0.000	0.000	0.000
62	H	64	PHE	0	0.003	-0.010	13.325	-0.034	-0.034	0.000	0.000	0.000	0.000
63	H	65	VAL	0	-0.003	0.014	16.518	-0.043	-0.043	0.000	0.000	0.000	0.000
64	H	66	GLU	-1	-0.851	-0.933	17.532	-0.276	-0.276	0.000	0.000	0.000	0.000
65	H	67	ARG	1	0.723	0.844	10.488	1.122	1.122	0.000	0.000	0.000	0.000
66	H	68	VAL	0	0.033	0.007	12.656	-0.067	-0.067	0.000	0.000	0.000	0.000
67	H	69	ARG	1	0.821	0.899	13.150	0.120	0.120	0.000	0.000	0.000	0.000
68	H	70	ARG	1	0.946	0.976	15.058	0.446	0.446	0.000	0.000	0.000	0.000
69	H	71	HIS	0	-0.040	-0.025	6.192	0.242	0.242	0.000	0.000	0.000	0.000
70	H	72	LEU	0	-0.007	-0.009	10.499	0.000	0.000	0.000	0.000	0.000	0.000
71	H	73	GLU	-1	-0.833	-0.912	12.211	-0.124	-0.124	0.000	0.000	0.000	0.000
72	H	74	ARG	1	0.865	0.952	11.473	0.837	0.837	0.000	0.000	0.000	0.000
73	H	75	GLY	0	0.028	0.023	10.786	-0.051	-0.051	0.000	0.000	0.000	0.000
74	H	76	LEU	0	-0.043	-0.008	6.949	0.021	0.021	0.000	0.000	0.000	0.000
75	H	77	PRO	0	-0.019	0.001	2.567	-0.432	0.006	0.997	-0.230	-1.205	-0.002
76	H	78	PHE	0	0.042	0.002	4.582	-0.223	-0.171	-0.001	-0.008	-0.042	0.000
77	H	79	LEU	0	-0.006	-0.007	7.150	0.374	0.374	0.000	0.000	0.000	0.000
78	H	80	GLY	0	0.039	0.028	8.872	-0.153	-0.153	0.000	0.000	0.000	0.000
79	H	81	ILE	0	-0.038	-0.031	11.823	0.086	0.086	0.000	0.000	0.000	0.000
80	H	82	CYS	0	-0.045	-0.011	14.967	-0.088	-0.088	0.000	0.000	0.000	0.000
81	H	83	VAL	0	0.023	0.015	18.702	-0.002	-0.002	0.000	0.000	0.000	0.000
82	H	84	GLY	0	0.029	0.014	16.044	-0.023	-0.023	0.000	0.000	0.000	0.000
83	H	85	MET	0	-0.086	-0.021	15.760	-0.023	-0.023	0.000	0.000	0.000	0.000
84	H	86	GLN	0	-0.020	-0.046	16.742	-0.035	-0.035	0.000	0.000	0.000	0.000
85	H	87	VAL	0	0.010	0.002	17.944	-0.010	-0.010	0.000	0.000	0.000	0.000
86	H	88	LEU	0	-0.027	-0.002	13.953	-0.025	-0.025	0.000	0.000	0.000	0.000
87	H	89	TYR	0	-0.011	-0.003	18.143	0.009	0.009	0.000	0.000	0.000	0.000
88	H	90	GLU	-1	-0.830	-0.919	21.670	0.013	0.013	0.000	0.000	0.000	0.000
89	H	91	GLY	0	0.021	0.017	24.680	-0.018	-0.018	0.000	0.000	0.000	0.000
90	H	92	SER	0	0.006	0.006	25.863	0.019	0.019	0.000	0.000	0.000	0.000
91	H	93	GLU	-1	-0.687	-0.791	27.749	0.057	0.057	0.000	0.000	0.000	0.000
92	H	94	GLU	-1	-0.937	-0.960	27.902	0.029	0.029	0.000	0.000	0.000	0.000
93	H	95	ALA	0	-0.045	-0.027	28.783	-0.009	-0.009	0.000	0.000	0.000	0.000
94	H	96	PRO	0	0.045	0.014	30.528	-0.006	-0.006	0.000	0.000	0.000	0.000
95	H	97	GLY	0	0.022	0.032	32.346	0.002	0.002	0.000	0.000	0.000	0.000
96	H	98	VAL	0	-0.090	-0.036	26.415	-0.008	-0.008	0.000	0.000	0.000	0.000
97	H	99	ARG	1	0.963	0.984	25.652	0.046	0.046	0.000	0.000	0.000	0.000
98	H	100	GLY	0	0.013	0.000	22.964	-0.011	-0.011	0.000	0.000	0.000	0.000
99	H	101	LEU	0	-0.031	-0.023	16.086	-0.013	-0.013	0.000	0.000	0.000	0.000
100	H	102	GLY	0	0.008	0.005	20.300	-0.016	-0.016	0.000	0.000	0.000	0.000
101	H	103	LEU	0	-0.013	-0.004	15.192	-0.003	-0.003	0.000	0.000	0.000	0.000
102	H	104	VAL	0	-0.051	-0.020	17.494	0.030	0.030	0.000	0.000	0.000	0.000
103	H	105	PRO	0	0.011	0.017	20.276	-0.014	-0.014	0.000	0.000	0.000	0.000
104	H	106	GLY	0	0.002	-0.007	24.136	0.019	0.019	0.000	0.000	0.000	0.000
105	H	107	GLU	-1	-0.858	-0.913	25.528	0.041	0.041	0.000	0.000	0.000	0.000
106	H	108	VAL	0	-0.020	-0.014	23.168	0.014	0.014	0.000	0.000	0.000	0.000
107	H	109	ARG	1	0.798	0.863	26.227	-0.082	-0.082	0.000	0.000	0.000	0.000
108	H	110	ARG	1	0.935	0.959	28.849	-0.048	-0.048	0.000	0.000	0.000	0.000
109	H	111	PHE	0	-0.001	-0.002	27.384	0.001	0.001	0.000	0.000	0.000	0.000
110	H	112	ARG	1	0.790	0.845	32.389	-0.079	-0.079	0.000	0.000	0.000	0.000
111	H	113	ALA	0	0.030	0.028	35.468	-0.005	-0.005	0.000	0.000	0.000	0.000
112	H	114	GLY	0	0.038	0.020	35.374	0.006	0.006	0.000	0.000	0.000	0.000
113	H	115	ARG	1	0.842	0.928	35.178	-0.112	-0.112	0.000	0.000	0.000	0.000
114	H	116	VAL	0	0.019	0.032	32.358	0.009	0.009	0.000	0.000	0.000	0.000
115	H	117	PRO	0	-0.049	-0.039	29.352	-0.010	-0.010	0.000	0.000	0.000	0.000
116	H	118	GLN	0	0.023	0.027	25.690	0.006	0.006	0.000	0.000	0.000	0.000
117	H	119	MET	0	-0.044	-0.024	28.091	0.007	0.007	0.000	0.000	0.000	0.000
118	H	120	GLY	0	0.012	0.015	27.636	-0.009	-0.009	0.000	0.000	0.000	0.000
119	H	121	TRP	0	-0.055	-0.025	22.096	0.026	0.026	0.000	0.000	0.000	0.000
120	H	122	ASN	0	-0.001	-0.012	25.450	-0.013	-0.013	0.000	0.000	0.000	0.000
121	H	123	ALA	0	0.006	0.012	24.736	0.034	0.034	0.000	0.000	0.000	0.000
122	H	124	LEU	0	-0.024	-0.003	20.448	-0.010	-0.010	0.000	0.000	0.000	0.000
123	H	125	GLU	-1	-0.828	-0.897	23.203	0.385	0.385	0.000	0.000	0.000	0.000
124	H	126	PHE	0	-0.002	-0.007	16.838	0.019	0.019	0.000	0.000	0.000	0.000
125	H	127	GLY	0	0.091	0.049	19.209	-0.024	-0.024	0.000	0.000	0.000	0.000
126	H	128	GLY	0	0.014	-0.012	16.982	0.072	0.072	0.000	0.000	0.000	0.000
127	H	129	ALA	0	-0.027	-0.022	12.567	-0.016	-0.016	0.000	0.000	0.000	0.000
128	H	130	PHE	0	0.021	0.008	10.004	0.084	0.084	0.000	0.000	0.000	0.000
129	H	131	ALA	0	0.023	0.028	15.586	-0.057	-0.057	0.000	0.000	0.000	0.000
130	H	132	PRO	0	-0.024	-0.023	16.937	-0.053	-0.053	0.000	0.000	0.000	0.000
131	H	133	LEU	0	-0.064	-0.019	14.711	-0.015	-0.015	0.000	0.000	0.000	0.000
132	H	134	THR	0	0.029	0.018	19.253	-0.042	-0.042	0.000	0.000	0.000	0.000
133	H	135	GLY	0	-0.002	0.011	22.527	-0.007	-0.007	0.000	0.000	0.000	0.000
134	H	136	ARG	1	0.844	0.929	18.265	-0.607	-0.607	0.000	0.000	0.000	0.000
135	H	137	HIS	0	0.036	0.012	23.361	0.001	0.001	0.000	0.000	0.000	0.000
136	H	138	PHE	0	-0.031	-0.033	16.740	0.046	0.046	0.000	0.000	0.000	0.000
137	H	139	TYR	0	0.000	-0.005	21.360	-0.040	-0.040	0.000	0.000	0.000	0.000
138	H	140	PHE	0	0.005	-0.008	21.755	0.026	0.026	0.000	0.000	0.000	0.000
139	H	141	ALA	0	0.055	0.008	24.207	-0.017	-0.017	0.000	0.000	0.000	0.000
140	H	142	ASN	0	-0.019	-0.004	24.237	-0.006	-0.006	0.000	0.000	0.000	0.000
141	H	143	SER	0	0.052	0.011	26.368	0.001	0.001	0.000	0.000	0.000	0.000
142	H	144	TYR	0	0.018	0.015	26.621	-0.005	-0.005	0.000	0.000	0.000	0.000
143	H	145	TYR	0	-0.003	0.009	24.549	0.013	0.013	0.000	0.000	0.000	0.000
144	H	146	GLY	0	0.097	0.052	22.460	-0.020	-0.020	0.000	0.000	0.000	0.000
145	H	147	PRO	0	0.014	0.014	23.528	0.020	0.020	0.000	0.000	0.000	0.000
146	H	148	LEU	0	0.009	0.013	23.798	0.016	0.016	0.000	0.000	0.000	0.000
147	H	149	THR	0	0.018	-0.002	21.103	-0.020	-0.020	0.000	0.000	0.000	0.000
148	H	150	PRO	0	0.009	-0.006	22.108	0.023	0.023	0.000	0.000	0.000	0.000
149	H	151	TYR	0	0.078	0.036	16.987	-0.002	-0.002	0.000	0.000	0.000	0.000
150	H	152	SER	0	-0.035	-0.023	17.385	0.046	0.046	0.000	0.000	0.000	0.000
151	H	153	LEU	0	0.004	-0.001	14.515	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	154	GLY	0	-0.011	-0.013	18.188	0.027	0.027	0.000	0.000	0.000	0.000
153	H	155	LYS	1	0.787	0.883	19.263	-0.419	-0.419	0.000	0.000	0.000	0.000
154	H	156	GLY	0	0.075	0.024	22.784	0.026	0.026	0.000	0.000	0.000	0.000
155	H	157	GLU	-1	-0.878	-0.934	25.593	0.160	0.160	0.000	0.000	0.000	0.000
156	H	158	TYR	0	-0.015	-0.023	28.909	0.012	0.012	0.000	0.000	0.000	0.000
157	H	159	GLU	-1	-0.831	-0.915	30.851	0.104	0.104	0.000	0.000	0.000	0.000
158	H	160	GLY	0	0.035	0.023	33.908	-0.011	-0.011	0.000	0.000	0.000	0.000
159	H	161	THR	0	-0.062	-0.019	30.325	-0.008	-0.008	0.000	0.000	0.000	0.000
160	H	162	PRO	0	-0.007	-0.016	28.820	0.013	0.013	0.000	0.000	0.000	0.000
161	H	163	PHE	0	-0.069	-0.025	22.911	-0.010	-0.010	0.000	0.000	0.000	0.000
162	H	164	THR	0	0.011	0.015	19.269	0.030	0.030	0.000	0.000	0.000	0.000
163	H	165	ALA	0	-0.002	-0.004	20.331	-0.011	-0.011	0.000	0.000	0.000	0.000
164	H	166	LEU	0	-0.057	-0.037	12.700	0.040	0.040	0.000	0.000	0.000	0.000
165	H	167	LEU	0	0.022	0.027	15.158	-0.014	-0.014	0.000	0.000	0.000	0.000
166	H	168	ALA	0	-0.045	-0.043	12.632	0.100	0.100	0.000	0.000	0.000	0.000
167	H	169	LYS	1	0.877	0.945	12.162	-0.177	-0.177	0.000	0.000	0.000	0.000
168	H	170	GLU	-1	-0.862	-0.937	11.808	0.257	0.257	0.000	0.000	0.000	0.000
169	H	171	ASN	0	0.021	-0.003	5.608	0.227	0.227	0.000	0.000	0.000	0.000
170	H	172	LEU	0	0.006	0.012	6.862	-0.077	-0.077	0.000	0.000	0.000	0.000
171	H	173	LEU	0	-0.050	-0.025	7.602	0.162	0.162	0.000	0.000	0.000	0.000
172	H	174	ALA	0	0.028	0.000	10.215	-0.102	-0.102	0.000	0.000	0.000	0.000
173	H	175	PRO	0	-0.042	0.010	12.324	-0.023	-0.023	0.000	0.000	0.000	0.000
174	H	176	GLN	0	0.055	0.028	15.335	-0.083	-0.083	0.000	0.000	0.000	0.000
175	H	177	PHE	0	0.025	0.017	15.609	-0.044	-0.044	0.000	0.000	0.000	0.000
176	H	178	HIS	0	0.060	0.026	17.508	0.030	0.030	0.000	0.000	0.000	0.000
177	H	179	PRO	0	0.003	0.020	13.478	-0.008	-0.008	0.000	0.000	0.000	0.000
178	H	180	GLU	-1	-0.801	-0.905	14.868	0.285	0.285	0.000	0.000	0.000	0.000
179	H	181	LYS	1	0.787	0.893	16.173	-0.214	-0.214	0.000	0.000	0.000	0.000
180	H	182	SER	0	0.006	0.011	18.012	-0.019	-0.019	0.000	0.000	0.000	0.000
181	H	183	GLY	0	0.045	0.022	19.016	0.030	0.030	0.000	0.000	0.000	0.000
182	H	184	LYS	1	0.952	0.961	17.389	-0.297	-0.297	0.000	0.000	0.000	0.000
183	H	185	ALA	0	0.022	0.034	18.347	0.051	0.051	0.000	0.000	0.000	0.000
184	H	186	GLY	0	0.037	0.003	15.949	0.096	0.096	0.000	0.000	0.000	0.000
185	H	187	LEU	0	-0.009	-0.007	12.779	0.135	0.135	0.000	0.000	0.000	0.000
186	H	188	ALA	0	-0.009	0.001	12.088	0.202	0.202	0.000	0.000	0.000	0.000
187	H	189	PHE	0	0.052	0.024	11.296	0.217	0.217	0.000	0.000	0.000	0.000
188	H	190	LEU	0	-0.003	-0.005	9.035	0.263	0.263	0.000	0.000	0.000	0.000
189	H	191	ALA	0	0.008	0.001	7.879	0.821	0.821	0.000	0.000	0.000	0.000
190	H	192	LEU	0	-0.039	-0.022	8.349	0.487	0.487	0.000	0.000	0.000	0.000
191	H	193	ALA	0	0.006	-0.001	7.404	0.179	0.179	0.000	0.000	0.000	0.000
192	H	194	ARG	1	0.840	0.919	3.268	-5.204	-3.678	0.531	-0.452	-1.605	0.003
193	H	195	ARG	1	0.911	0.966	4.310	-1.472	-0.780	0.033	-0.213	-0.513	-0.002
194	H	196	TYR	0	-0.042	-0.003	6.887	-0.745	-0.745	0.000	0.000	0.000	0.000
195	H	197	PHE	0	0.017	0.003	2.271	-2.215	-1.100	2.121	-0.568	-2.668	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(H:3:MET)