FMO DATABASE

FMODB ID: KGZ33

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2150824.296398
FMO2-HF: Nuclear repulsion	2077217.36487
FMO2-HF: Total energy	-73606.931527
FMO2-MP2: Total energy	-73824.160558

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.
-13.6	-6.411	12.388	-6.014	-13.565	-0.011

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 : 0.002 / 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	H	5	ALA	0	-0.005	0.000	3.796	-0.931	0.766	-0.021	-0.682	-0.994	0.003
4	H	6	LEU	0	-0.033	-0.009	5.687	-0.065	-0.065	0.000	0.000	0.000	0.000
5	H	7	LEU	0	-0.072	-0.047	9.459	0.100	0.100	0.000	0.000	0.000	0.000
6	H	8	ILE	0	0.012	-0.015	11.625	-0.049	-0.049	0.000	0.000	0.000	0.000
7	H	9	ASP	-1	-0.940	-0.976	14.647	0.063	0.063	0.000	0.000	0.000	0.000
8	H	10	TYR	0	-0.012	-0.059	17.573	-0.022	-0.022	0.000	0.000	0.000	0.000
9	H	11	GLY	0	0.049	0.032	20.823	-0.005	-0.005	0.000	0.000	0.000	0.000
10	H	12	SER	0	-0.080	-0.030	21.405	0.009	0.009	0.000	0.000	0.000	0.000
11	H	13	GLY	0	0.064	0.022	18.383	0.003	0.003	0.000	0.000	0.000	0.000
12	H	14	ASN	0	-0.052	-0.034	17.308	0.020	0.020	0.000	0.000	0.000	0.000
13	H	15	LEU	0	0.067	0.033	15.472	0.017	0.017	0.000	0.000	0.000	0.000
14	H	16	ARG	1	1.002	1.022	15.414	-0.065	-0.065	0.000	0.000	0.000	0.000
15	H	17	SER	0	0.035	0.001	15.928	-0.001	-0.001	0.000	0.000	0.000	0.000
16	H	18	ALA	0	0.066	0.032	13.224	0.018	0.018	0.000	0.000	0.000	0.000
17	H	19	ALA	0	0.025	0.021	11.550	0.062	0.062	0.000	0.000	0.000	0.000
18	H	20	LYS	1	0.878	0.932	11.218	-0.076	-0.076	0.000	0.000	0.000	0.000
19	H	21	ALA	0	0.002	0.002	12.514	-0.008	-0.008	0.000	0.000	0.000	0.000
20	H	22	LEU	0	-0.003	-0.005	6.866	0.064	0.064	0.000	0.000	0.000	0.000
21	H	23	GLU	-1	-0.882	-0.947	7.773	0.050	0.050	0.000	0.000	0.000	0.000
22	H	24	ALA	0	-0.062	-0.025	9.110	-0.053	-0.053	0.000	0.000	0.000	0.000
23	H	25	ALA	0	-0.038	-0.015	8.202	-0.032	-0.032	0.000	0.000	0.000	0.000
24	H	26	GLY	0	-0.026	-0.018	5.898	0.154	0.154	0.000	0.000	0.000	0.000
25	H	27	PHE	0	-0.043	-0.014	2.137	-2.484	-2.648	5.301	-1.533	-3.604	0.005
26	H	28	SER	0	0.027	0.029	3.894	0.232	0.674	-0.001	-0.115	-0.326	0.000
27	H	29	VAL	0	0.001	-0.015	5.560	-0.230	-0.230	0.000	0.000	0.000	0.000
28	H	30	ALA	0	-0.021	-0.004	8.255	0.021	0.021	0.000	0.000	0.000	0.000
29	H	31	VAL	0	-0.006	0.025	11.009	0.022	0.022	0.000	0.000	0.000	0.000
30	H	32	ALA	0	0.005	-0.029	13.815	-0.029	-0.029	0.000	0.000	0.000	0.000
31	H	33	GLN	0	0.048	0.033	16.243	0.010	0.010	0.000	0.000	0.000	0.000
32	H	34	ASP	-1	-0.873	-0.939	18.424	-0.095	-0.095	0.000	0.000	0.000	0.000
33	H	35	PRO	0	-0.025	-0.008	16.889	-0.025	-0.025	0.000	0.000	0.000	0.000
34	H	36	LYS	1	0.881	0.945	15.951	0.190	0.190	0.000	0.000	0.000	0.000
35	H	37	ALA	0	0.013	0.020	15.958	-0.006	-0.006	0.000	0.000	0.000	0.000
36	H	38	HIS	0	-0.034	-0.043	10.889	-0.053	-0.053	0.000	0.000	0.000	0.000
37	H	39	GLU	-1	-0.877	-0.950	11.859	-0.283	-0.283	0.000	0.000	0.000	0.000
38	H	40	GLU	-1	-0.914	-0.964	8.617	-0.584	-0.584	0.000	0.000	0.000	0.000
39	H	41	ALA	0	-0.090	-0.027	6.845	-0.185	-0.185	0.000	0.000	0.000	0.000
40	H	42	ASP	-1	-0.826	-0.907	2.266	-5.837	-5.361	4.635	-2.252	-2.859	-0.016
41	H	43	LEU	0	-0.066	-0.039	2.909	-1.053	0.371	0.300	-0.381	-1.344	-0.001
42	H	44	LEU	0	-0.007	0.010	4.223	0.190	0.248	0.000	-0.021	-0.037	0.000
43	H	45	VAL	0	-0.010	-0.017	7.990	0.226	0.226	0.000	0.000	0.000	0.000
44	H	46	LEU	0	0.033	0.030	10.197	-0.100	-0.100	0.000	0.000	0.000	0.000
45	H	47	PRO	0	-0.005	0.018	13.696	0.052	0.052	0.000	0.000	0.000	0.000
46	H	48	GLY	0	0.108	0.055	16.246	-0.034	-0.034	0.000	0.000	0.000	0.000
47	H	49	GLN	0	-0.060	-0.052	19.946	0.026	0.026	0.000	0.000	0.000	0.000
48	H	50	GLY	0	0.018	0.007	23.333	-0.010	-0.010	0.000	0.000	0.000	0.000
49	H	51	HIS	0	0.018	0.017	25.910	0.003	0.003	0.000	0.000	0.000	0.000
50	H	52	PHE	0	0.079	0.048	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
51	H	53	GLY	0	0.037	0.010	25.759	-0.006	-0.006	0.000	0.000	0.000	0.000
52	H	54	GLN	0	-0.078	-0.052	26.008	-0.009	-0.009	0.000	0.000	0.000	0.000
53	H	55	VAL	0	0.021	0.011	21.131	-0.005	-0.005	0.000	0.000	0.000	0.000
54	H	56	MET	0	0.030	0.011	20.672	-0.002	-0.002	0.000	0.000	0.000	0.000
55	H	57	ARG	1	0.966	0.985	24.023	-0.024	-0.024	0.000	0.000	0.000	0.000
56	H	58	ALA	0	-0.002	0.002	24.635	-0.008	-0.008	0.000	0.000	0.000	0.000
57	H	59	PHE	0	-0.018	-0.014	16.449	-0.002	-0.002	0.000	0.000	0.000	0.000
58	H	60	GLN	0	-0.046	-0.024	21.037	-0.015	-0.015	0.000	0.000	0.000	0.000
59	H	61	GLU	-1	-0.978	-0.978	23.644	-0.012	-0.012	0.000	0.000	0.000	0.000
60	H	62	SER	0	0.014	0.006	20.083	-0.009	-0.009	0.000	0.000	0.000	0.000
61	H	63	GLY	0	0.042	0.018	20.854	-0.012	-0.012	0.000	0.000	0.000	0.000
62	H	64	PHE	0	0.011	-0.015	14.174	-0.018	-0.018	0.000	0.000	0.000	0.000
63	H	65	VAL	0	0.018	0.036	16.619	-0.019	-0.019	0.000	0.000	0.000	0.000
64	H	66	GLU	-1	-0.878	-0.950	17.526	-0.104	-0.104	0.000	0.000	0.000	0.000
65	H	67	ARG	1	0.809	0.919	11.671	0.331	0.331	0.000	0.000	0.000	0.000
66	H	68	VAL	0	0.040	0.019	12.575	-0.059	-0.059	0.000	0.000	0.000	0.000
67	H	69	ARG	1	0.931	0.970	13.269	0.046	0.046	0.000	0.000	0.000	0.000
68	H	70	ARG	1	0.960	0.974	13.978	0.230	0.230	0.000	0.000	0.000	0.000
69	H	71	HIS	0	-0.075	-0.032	5.788	0.181	0.181	0.000	0.000	0.000	0.000
70	H	72	LEU	0	-0.023	-0.022	10.186	-0.065	-0.065	0.000	0.000	0.000	0.000
71	H	73	GLU	-1	-0.951	-0.959	12.067	-0.174	-0.174	0.000	0.000	0.000	0.000
72	H	74	ARG	1	0.891	0.948	11.171	0.504	0.504	0.000	0.000	0.000	0.000
73	H	75	GLY	0	0.032	0.024	10.446	-0.077	-0.077	0.000	0.000	0.000	0.000
74	H	76	LEU	0	-0.037	-0.012	6.007	-0.123	-0.123	0.000	0.000	0.000	0.000
75	H	77	PRO	0	-0.021	-0.008	2.254	-0.068	0.228	1.099	-0.232	-1.163	-0.001
76	H	78	PHE	0	0.057	0.030	4.834	-0.074	-0.028	-0.001	-0.004	-0.041	0.000
77	H	79	LEU	0	0.003	-0.008	7.720	0.218	0.218	0.000	0.000	0.000	0.000
78	H	80	GLY	0	0.014	0.013	9.565	-0.121	-0.121	0.000	0.000	0.000	0.000
79	H	81	ILE	0	-0.006	-0.022	12.139	0.020	0.020	0.000	0.000	0.000	0.000
80	H	82	CYS	0	-0.014	0.001	15.576	-0.055	-0.055	0.000	0.000	0.000	0.000
81	H	83	VAL	0	0.011	0.023	19.357	-0.008	-0.008	0.000	0.000	0.000	0.000
82	H	84	GLY	0	0.017	0.010	16.446	-0.021	-0.021	0.000	0.000	0.000	0.000
83	H	85	MET	0	-0.064	-0.021	16.442	-0.011	-0.011	0.000	0.000	0.000	0.000
84	H	86	GLN	0	-0.004	-0.021	17.632	-0.030	-0.030	0.000	0.000	0.000	0.000
85	H	87	VAL	0	0.028	0.017	17.947	-0.017	-0.017	0.000	0.000	0.000	0.000
86	H	88	LEU	0	-0.039	-0.008	14.462	-0.021	-0.021	0.000	0.000	0.000	0.000
87	H	89	TYR	0	-0.025	-0.013	18.761	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	90	GLU	-1	-0.852	-0.930	22.288	0.010	0.010	0.000	0.000	0.000	0.000
89	H	91	GLY	0	0.060	0.039	25.196	-0.008	-0.008	0.000	0.000	0.000	0.000
90	H	92	SER	0	0.004	0.001	26.605	0.009	0.009	0.000	0.000	0.000	0.000
91	H	93	GLU	-1	-0.763	-0.869	28.579	0.044	0.044	0.000	0.000	0.000	0.000
92	H	94	GLU	-1	-0.937	-0.971	28.028	0.066	0.066	0.000	0.000	0.000	0.000
93	H	95	ALA	0	-0.066	-0.038	29.234	-0.003	-0.003	0.000	0.000	0.000	0.000
94	H	96	PRO	0	0.006	-0.007	30.868	-0.002	-0.002	0.000	0.000	0.000	0.000
95	H	97	GLY	0	0.044	0.036	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
96	H	98	VAL	0	-0.081	-0.031	26.908	-0.004	-0.004	0.000	0.000	0.000	0.000
97	H	99	ARG	1	0.963	0.989	25.542	0.016	0.016	0.000	0.000	0.000	0.000
98	H	100	GLY	0	0.016	0.003	23.394	0.000	0.000	0.000	0.000	0.000	0.000
99	H	101	LEU	0	-0.065	-0.053	16.751	-0.012	-0.012	0.000	0.000	0.000	0.000
100	H	102	GLY	0	-0.020	-0.008	20.785	-0.014	-0.014	0.000	0.000	0.000	0.000
101	H	103	LEU	0	-0.043	-0.015	15.579	-0.011	-0.011	0.000	0.000	0.000	0.000
102	H	104	VAL	0	-0.037	-0.019	18.650	0.002	0.002	0.000	0.000	0.000	0.000
103	H	105	PRO	0	0.001	0.015	21.087	-0.003	-0.003	0.000	0.000	0.000	0.000
104	H	106	GLY	0	0.020	-0.001	24.908	0.011	0.011	0.000	0.000	0.000	0.000
105	H	107	GLU	-1	-0.935	-0.973	26.249	0.035	0.035	0.000	0.000	0.000	0.000
106	H	108	VAL	0	-0.014	-0.016	24.391	0.005	0.005	0.000	0.000	0.000	0.000
107	H	109	ARG	1	0.920	0.969	27.254	-0.055	-0.055	0.000	0.000	0.000	0.000
108	H	110	ARG	1	0.932	0.977	29.819	-0.049	-0.049	0.000	0.000	0.000	0.000
109	H	111	PHE	0	0.009	0.003	28.248	-0.003	-0.003	0.000	0.000	0.000	0.000
110	H	112	ARG	1	0.796	0.866	33.360	-0.053	-0.053	0.000	0.000	0.000	0.000
111	H	113	ALA	0	0.062	0.024	36.451	-0.003	-0.003	0.000	0.000	0.000	0.000
112	H	114	GLY	0	0.051	0.046	36.124	0.004	0.004	0.000	0.000	0.000	0.000
113	H	115	ARG	1	0.954	0.974	35.876	-0.061	-0.061	0.000	0.000	0.000	0.000
114	H	116	VAL	0	0.017	0.073	33.081	0.005	0.005	0.000	0.000	0.000	0.000
115	H	117	PRO	0	-0.046	-0.055	29.740	-0.005	-0.005	0.000	0.000	0.000	0.000
116	H	118	GLN	0	0.021	0.041	26.592	-0.001	-0.001	0.000	0.000	0.000	0.000
117	H	119	MET	0	-0.048	-0.044	28.487	0.011	0.011	0.000	0.000	0.000	0.000
118	H	120	GLY	0	0.009	0.011	27.558	-0.008	-0.008	0.000	0.000	0.000	0.000
119	H	121	TRP	0	-0.065	-0.034	22.363	0.018	0.018	0.000	0.000	0.000	0.000
120	H	122	ASN	0	0.028	0.009	25.639	-0.013	-0.013	0.000	0.000	0.000	0.000
121	H	123	ALA	0	-0.006	0.009	24.859	0.018	0.018	0.000	0.000	0.000	0.000
122	H	124	LEU	0	-0.041	-0.015	20.770	-0.004	-0.004	0.000	0.000	0.000	0.000
123	H	125	GLU	-1	-0.930	-0.949	23.819	0.145	0.145	0.000	0.000	0.000	0.000
124	H	126	PHE	0	-0.005	-0.017	17.438	0.025	0.025	0.000	0.000	0.000	0.000
125	H	127	GLY	0	0.108	0.061	19.814	-0.021	-0.021	0.000	0.000	0.000	0.000
126	H	128	GLY	0	-0.005	-0.023	17.398	0.035	0.035	0.000	0.000	0.000	0.000
127	H	129	ALA	0	-0.008	-0.017	13.219	-0.013	-0.013	0.000	0.000	0.000	0.000
128	H	130	PHE	0	0.005	-0.003	10.582	0.014	0.014	0.000	0.000	0.000	0.000
129	H	131	ALA	0	0.028	0.033	15.996	-0.015	-0.015	0.000	0.000	0.000	0.000
130	H	132	PRO	0	-0.026	-0.022	16.876	-0.016	-0.016	0.000	0.000	0.000	0.000
131	H	133	LEU	0	-0.067	-0.025	15.014	-0.008	-0.008	0.000	0.000	0.000	0.000
132	H	134	THR	0	0.048	0.035	19.366	0.000	0.000	0.000	0.000	0.000	0.000
133	H	135	GLY	0	0.001	0.008	22.695	-0.010	-0.010	0.000	0.000	0.000	0.000
134	H	136	ARG	1	0.874	0.942	18.975	-0.220	-0.220	0.000	0.000	0.000	0.000
135	H	137	HIS	0	0.034	0.008	23.360	0.010	0.010	0.000	0.000	0.000	0.000
136	H	138	PHE	0	-0.037	-0.034	17.335	0.023	0.023	0.000	0.000	0.000	0.000
137	H	139	TYR	0	0.003	0.003	21.614	-0.025	-0.025	0.000	0.000	0.000	0.000
138	H	140	PHE	0	0.013	-0.001	22.065	0.025	0.025	0.000	0.000	0.000	0.000
139	H	141	ALA	0	0.041	0.004	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
140	H	142	ASN	0	-0.024	-0.003	24.678	0.001	0.001	0.000	0.000	0.000	0.000
141	H	143	SER	0	0.055	0.020	26.779	-0.006	-0.006	0.000	0.000	0.000	0.000
142	H	144	TYR	0	0.014	0.011	27.276	-0.007	-0.007	0.000	0.000	0.000	0.000
143	H	145	TYR	0	0.000	0.002	25.685	0.012	0.012	0.000	0.000	0.000	0.000
144	H	146	GLY	0	0.082	0.047	23.911	-0.012	-0.012	0.000	0.000	0.000	0.000
145	H	147	PRO	0	-0.001	0.002	24.980	0.006	0.006	0.000	0.000	0.000	0.000
146	H	148	LEU	0	0.013	0.001	25.166	0.007	0.007	0.000	0.000	0.000	0.000
147	H	149	THR	0	0.028	0.019	22.103	-0.010	-0.010	0.000	0.000	0.000	0.000
148	H	150	PRO	0	-0.010	-0.014	22.675	0.010	0.010	0.000	0.000	0.000	0.000
149	H	151	TYR	0	0.074	0.029	18.007	-0.005	-0.005	0.000	0.000	0.000	0.000
150	H	152	SER	0	-0.015	-0.019	18.653	0.032	0.032	0.000	0.000	0.000	0.000
151	H	153	LEU	0	-0.023	0.006	15.594	-0.013	-0.013	0.000	0.000	0.000	0.000
152	H	154	GLY	0	0.024	0.013	19.266	0.002	0.002	0.000	0.000	0.000	0.000
153	H	155	LYS	1	0.898	0.924	20.098	-0.144	-0.144	0.000	0.000	0.000	0.000
154	H	156	GLY	0	0.068	0.026	23.726	0.008	0.008	0.000	0.000	0.000	0.000
155	H	157	GLU	-1	-0.909	-0.952	26.359	0.081	0.081	0.000	0.000	0.000	0.000
156	H	158	TYR	0	-0.020	-0.057	29.599	0.006	0.006	0.000	0.000	0.000	0.000
157	H	159	GLU	-1	-0.928	-0.961	31.357	0.064	0.064	0.000	0.000	0.000	0.000
158	H	160	GLY	0	0.024	0.022	34.322	-0.005	-0.005	0.000	0.000	0.000	0.000
159	H	161	THR	0	-0.074	-0.030	30.939	-0.005	-0.005	0.000	0.000	0.000	0.000
160	H	162	PRO	0	-0.009	-0.011	29.832	0.009	0.009	0.000	0.000	0.000	0.000
161	H	163	PHE	0	-0.052	-0.023	23.901	-0.002	-0.002	0.000	0.000	0.000	0.000
162	H	164	THR	0	-0.005	0.015	20.620	0.006	0.006	0.000	0.000	0.000	0.000
163	H	165	ALA	0	-0.021	-0.007	21.024	0.004	0.004	0.000	0.000	0.000	0.000
164	H	166	LEU	0	-0.047	-0.020	13.716	0.035	0.035	0.000	0.000	0.000	0.000
165	H	167	LEU	0	0.006	0.014	16.106	-0.026	-0.026	0.000	0.000	0.000	0.000
166	H	168	ALA	0	-0.037	-0.041	13.876	0.079	0.079	0.000	0.000	0.000	0.000
167	H	169	LYS	1	0.883	0.953	13.314	-0.056	-0.056	0.000	0.000	0.000	0.000
168	H	170	GLU	-1	-0.865	-0.945	12.231	0.008	0.008	0.000	0.000	0.000	0.000
169	H	171	ASN	0	0.000	0.006	6.032	0.183	0.183	0.000	0.000	0.000	0.000
170	H	172	LEU	0	0.021	0.033	7.844	0.005	0.005	0.000	0.000	0.000	0.000
171	H	173	LEU	0	-0.038	-0.022	8.232	0.021	0.021	0.000	0.000	0.000	0.000
172	H	174	ALA	0	0.016	0.000	11.342	0.014	0.014	0.000	0.000	0.000	0.000
173	H	175	PRO	0	-0.029	0.009	13.065	-0.053	-0.053	0.000	0.000	0.000	0.000
174	H	176	GLN	0	0.050	0.003	16.092	-0.032	-0.032	0.000	0.000	0.000	0.000
175	H	177	PHE	0	-0.012	0.000	15.831	-0.022	-0.022	0.000	0.000	0.000	0.000
176	H	178	HIS	0	0.052	0.014	17.631	0.033	0.033	0.000	0.000	0.000	0.000
177	H	179	PRO	0	0.009	0.013	13.305	-0.031	-0.031	0.000	0.000	0.000	0.000
178	H	180	GLU	-1	-0.871	-0.953	14.768	0.289	0.289	0.000	0.000	0.000	0.000
179	H	181	LYS	1	0.827	0.934	16.167	-0.221	-0.221	0.000	0.000	0.000	0.000
180	H	182	SER	0	0.031	0.011	18.238	-0.027	-0.027	0.000	0.000	0.000	0.000
181	H	183	GLY	0	0.015	0.010	19.878	-0.001	-0.001	0.000	0.000	0.000	0.000
182	H	184	LYS	1	0.975	0.965	17.837	-0.135	-0.135	0.000	0.000	0.000	0.000
183	H	185	ALA	0	0.023	0.030	17.067	0.026	0.026	0.000	0.000	0.000	0.000
184	H	186	GLY	0	0.052	0.017	16.249	0.039	0.039	0.000	0.000	0.000	0.000
185	H	187	LEU	0	-0.012	-0.005	12.645	0.078	0.078	0.000	0.000	0.000	0.000
186	H	188	ALA	0	-0.023	-0.007	12.277	0.068	0.068	0.000	0.000	0.000	0.000
187	H	189	PHE	0	0.046	0.014	11.892	0.078	0.078	0.000	0.000	0.000	0.000
188	H	190	LEU	0	0.017	0.003	9.104	0.143	0.143	0.000	0.000	0.000	0.000
189	H	191	ALA	0	0.002	0.009	8.039	0.376	0.376	0.000	0.000	0.000	0.000
190	H	192	LEU	0	-0.034	-0.028	7.877	0.121	0.121	0.000	0.000	0.000	0.000
191	H	193	ALA	0	0.010	0.003	7.696	0.003	0.003	0.000	0.000	0.000	0.000
192	H	194	ARG	1	0.927	0.973	2.980	-0.729	0.584	0.158	-0.279	-1.192	0.000
193	H	195	ARG	1	0.885	0.953	3.829	-0.587	-0.035	0.010	-0.178	-0.385	-0.001
194	H	196	TYR	0	-0.053	-0.021	6.407	-0.312	-0.312	0.000	0.000	0.000	0.000
195	H	197	PHE	0	0.042	0.021	3.364	-2.457	-1.408	0.908	-0.337	-1.620	0.000

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