FMO DATABASE

FMODB ID: 4JK3N

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	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	-2152197.225346
FMO2-HF: Nuclear repulsion	2078589.058787
FMO2-HF: Total energy	-73608.166559
FMO2-MP2: Total energy	-73825.347506

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.
-21.068	-9.649	8.759	-6.592	-13.583	-0.015

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 : 0.026 / q_NPA : 0.021

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	-0.005	3.646	-1.547	1.020	-0.013	-1.249	-1.305	0.005
4	H	6	LEU	0	-0.032	-0.011	5.658	0.141	0.141	0.000	0.000	0.000	0.000
5	H	7	LEU	0	-0.074	-0.046	9.033	0.233	0.233	0.000	0.000	0.000	0.000
6	H	8	ILE	0	0.003	-0.018	11.594	-0.030	-0.030	0.000	0.000	0.000	0.000
7	H	9	ASP	-1	-0.896	-0.941	14.373	-0.229	-0.229	0.000	0.000	0.000	0.000
8	H	10	TYR	0	-0.022	-0.051	17.742	-0.008	-0.008	0.000	0.000	0.000	0.000
9	H	11	GLY	0	0.054	0.032	20.623	0.016	0.016	0.000	0.000	0.000	0.000
10	H	12	SER	0	-0.045	-0.012	21.314	0.031	0.031	0.000	0.000	0.000	0.000
11	H	13	GLY	0	0.070	0.024	18.440	-0.020	-0.020	0.000	0.000	0.000	0.000
12	H	14	ASN	0	-0.068	-0.043	18.000	0.025	0.025	0.000	0.000	0.000	0.000
13	H	15	LEU	0	0.050	0.017	15.960	0.019	0.019	0.000	0.000	0.000	0.000
14	H	16	ARG	1	1.001	1.023	15.548	0.147	0.147	0.000	0.000	0.000	0.000
15	H	17	SER	0	0.036	0.007	16.097	-0.025	-0.025	0.000	0.000	0.000	0.000
16	H	18	ALA	0	0.046	0.028	13.397	0.038	0.038	0.000	0.000	0.000	0.000
17	H	19	ALA	0	0.034	0.024	11.690	0.047	0.047	0.000	0.000	0.000	0.000
18	H	20	LYS	1	0.788	0.856	11.403	0.392	0.392	0.000	0.000	0.000	0.000
19	H	21	ALA	0	-0.002	0.001	12.519	0.027	0.027	0.000	0.000	0.000	0.000
20	H	22	LEU	0	0.000	-0.004	7.004	0.172	0.172	0.000	0.000	0.000	0.000
21	H	23	GLU	-1	-0.777	-0.870	7.712	-0.425	-0.425	0.000	0.000	0.000	0.000
22	H	24	ALA	0	-0.052	-0.020	8.984	0.053	0.053	0.000	0.000	0.000	0.000
23	H	25	ALA	0	-0.025	-0.007	8.123	0.060	0.060	0.000	0.000	0.000	0.000
24	H	26	GLY	0	-0.015	-0.013	5.867	0.577	0.577	0.000	0.000	0.000	0.000
25	H	27	PHE	0	-0.028	-0.007	2.286	-2.628	-1.587	2.618	-0.970	-2.689	0.008
26	H	28	SER	0	0.034	0.033	3.846	0.419	0.870	-0.001	-0.125	-0.325	0.000
27	H	29	VAL	0	-0.019	-0.022	5.514	-0.522	-0.522	0.000	0.000	0.000	0.000
28	H	30	ALA	0	-0.022	-0.003	8.416	0.037	0.037	0.000	0.000	0.000	0.000
29	H	31	VAL	0	-0.002	0.023	11.117	0.034	0.034	0.000	0.000	0.000	0.000
30	H	32	ALA	0	0.024	-0.013	13.899	-0.082	-0.082	0.000	0.000	0.000	0.000
31	H	33	GLN	0	-0.023	-0.014	15.969	0.029	0.029	0.000	0.000	0.000	0.000
32	H	34	ASP	-1	-0.835	-0.908	17.942	-0.443	-0.443	0.000	0.000	0.000	0.000
33	H	35	PRO	0	-0.019	-0.008	16.946	-0.088	-0.088	0.000	0.000	0.000	0.000
34	H	36	LYS	1	0.813	0.890	16.202	0.570	0.570	0.000	0.000	0.000	0.000
35	H	37	ALA	0	0.013	0.020	15.501	-0.045	-0.045	0.000	0.000	0.000	0.000
36	H	38	HIS	0	-0.029	-0.035	10.814	-0.187	-0.187	0.000	0.000	0.000	0.000
37	H	39	GLU	-1	-0.813	-0.886	11.564	-0.814	-0.814	0.000	0.000	0.000	0.000
38	H	40	GLU	-1	-0.924	-0.970	8.738	-1.410	-1.410	0.000	0.000	0.000	0.000
39	H	41	ALA	0	-0.092	-0.030	6.582	-0.577	-0.577	0.000	0.000	0.000	0.000
40	H	42	ASP	-1	-0.797	-0.886	2.180	-10.730	-8.753	3.957	-2.692	-3.242	-0.024
41	H	43	LEU	0	-0.061	-0.032	2.663	-0.202	0.984	0.304	-0.300	-1.189	-0.001
42	H	44	LEU	0	-0.017	0.010	4.233	0.059	0.102	0.001	-0.019	-0.025	0.000
43	H	45	VAL	0	-0.002	-0.022	7.926	0.336	0.336	0.000	0.000	0.000	0.000
44	H	46	LEU	0	0.045	0.038	10.056	-0.100	-0.100	0.000	0.000	0.000	0.000
45	H	47	PRO	0	-0.014	0.013	13.583	0.114	0.114	0.000	0.000	0.000	0.000
46	H	48	GLY	0	0.092	0.032	16.050	-0.029	-0.029	0.000	0.000	0.000	0.000
47	H	49	GLN	0	-0.071	-0.050	19.760	0.055	0.055	0.000	0.000	0.000	0.000
48	H	50	GLY	0	0.028	0.011	23.284	-0.021	-0.021	0.000	0.000	0.000	0.000
49	H	51	HIS	0	0.000	-0.001	25.752	-0.001	-0.001	0.000	0.000	0.000	0.000
50	H	52	PHE	0	0.073	0.039	23.570	-0.013	-0.013	0.000	0.000	0.000	0.000
51	H	53	GLY	0	0.027	0.004	25.709	-0.011	-0.011	0.000	0.000	0.000	0.000
52	H	54	GLN	0	-0.054	-0.033	25.628	-0.024	-0.024	0.000	0.000	0.000	0.000
53	H	55	VAL	0	-0.001	-0.004	21.130	-0.015	-0.015	0.000	0.000	0.000	0.000
54	H	56	MET	0	0.009	0.004	21.376	-0.019	-0.019	0.000	0.000	0.000	0.000
55	H	57	ARG	1	0.816	0.879	24.022	0.086	0.086	0.000	0.000	0.000	0.000
56	H	58	ALA	0	0.006	0.012	24.617	-0.015	-0.015	0.000	0.000	0.000	0.000
57	H	59	PHE	0	-0.014	-0.017	16.589	-0.026	-0.026	0.000	0.000	0.000	0.000
58	H	60	GLN	0	-0.071	-0.034	21.112	-0.018	-0.018	0.000	0.000	0.000	0.000
59	H	61	GLU	-1	-0.809	-0.868	23.737	-0.128	-0.128	0.000	0.000	0.000	0.000
60	H	62	SER	0	0.019	0.011	20.579	-0.013	-0.013	0.000	0.000	0.000	0.000
61	H	63	GLY	0	0.028	0.013	20.972	-0.035	-0.035	0.000	0.000	0.000	0.000
62	H	64	PHE	0	0.026	-0.010	13.777	-0.020	-0.020	0.000	0.000	0.000	0.000
63	H	65	VAL	0	-0.003	0.022	16.774	-0.028	-0.028	0.000	0.000	0.000	0.000
64	H	66	GLU	-1	-0.868	-0.939	17.721	-0.241	-0.241	0.000	0.000	0.000	0.000
65	H	67	ARG	1	0.771	0.882	10.846	1.026	1.026	0.000	0.000	0.000	0.000
66	H	68	VAL	0	0.053	0.021	12.755	-0.057	-0.057	0.000	0.000	0.000	0.000
67	H	69	ARG	1	0.915	0.971	13.485	0.102	0.102	0.000	0.000	0.000	0.000
68	H	70	ARG	1	0.950	0.965	14.778	0.414	0.414	0.000	0.000	0.000	0.000
69	H	71	HIS	0	-0.065	-0.031	6.032	0.198	0.198	0.000	0.000	0.000	0.000
70	H	72	LEU	0	-0.024	-0.020	10.494	0.005	0.005	0.000	0.000	0.000	0.000
71	H	73	GLU	-1	-0.929	-0.959	12.309	-0.046	-0.046	0.000	0.000	0.000	0.000
72	H	74	ARG	1	0.879	0.945	11.553	0.689	0.689	0.000	0.000	0.000	0.000
73	H	75	GLY	0	0.033	0.028	10.764	-0.030	-0.030	0.000	0.000	0.000	0.000
74	H	76	LEU	0	-0.040	-0.009	6.497	0.069	0.069	0.000	0.000	0.000	0.000
75	H	77	PRO	0	-0.007	0.002	2.420	-0.378	0.150	0.497	-0.161	-0.863	-0.001
76	H	78	PHE	0	0.058	0.025	4.967	-0.402	-0.374	-0.001	-0.002	-0.024	0.000
77	H	79	LEU	0	-0.002	-0.006	7.719	0.348	0.348	0.000	0.000	0.000	0.000
78	H	80	GLY	0	0.021	0.016	9.386	-0.201	-0.201	0.000	0.000	0.000	0.000
79	H	81	ILE	0	-0.019	-0.029	12.113	0.074	0.074	0.000	0.000	0.000	0.000
80	H	82	CYS	0	-0.028	-0.007	15.504	-0.080	-0.080	0.000	0.000	0.000	0.000
81	H	83	VAL	0	0.049	0.032	19.285	0.007	0.007	0.000	0.000	0.000	0.000
82	H	84	GLY	0	0.012	0.010	16.304	-0.017	-0.017	0.000	0.000	0.000	0.000
83	H	85	MET	0	-0.071	-0.029	16.344	-0.013	-0.013	0.000	0.000	0.000	0.000
84	H	86	GLN	0	0.008	-0.029	17.488	-0.024	-0.024	0.000	0.000	0.000	0.000
85	H	87	VAL	0	0.021	0.015	18.332	-0.007	-0.007	0.000	0.000	0.000	0.000
86	H	88	LEU	0	-0.034	-0.002	14.518	-0.022	-0.022	0.000	0.000	0.000	0.000
87	H	89	TYR	0	-0.036	-0.025	18.752	0.017	0.017	0.000	0.000	0.000	0.000
88	H	90	GLU	-1	-0.837	-0.915	22.274	0.035	0.035	0.000	0.000	0.000	0.000
89	H	91	GLY	0	0.042	0.029	25.227	-0.018	-0.018	0.000	0.000	0.000	0.000
90	H	92	SER	0	0.016	0.008	26.561	0.018	0.018	0.000	0.000	0.000	0.000
91	H	93	GLU	-1	-0.696	-0.805	28.513	0.052	0.052	0.000	0.000	0.000	0.000
92	H	94	GLU	-1	-0.922	-0.957	28.304	0.019	0.019	0.000	0.000	0.000	0.000
93	H	95	ALA	0	-0.047	-0.022	29.191	-0.009	-0.009	0.000	0.000	0.000	0.000
94	H	96	PRO	0	0.013	-0.002	30.841	-0.003	-0.003	0.000	0.000	0.000	0.000
95	H	97	GLY	0	0.035	0.031	33.018	0.003	0.003	0.000	0.000	0.000	0.000
96	H	98	VAL	0	-0.080	-0.031	26.945	-0.006	-0.006	0.000	0.000	0.000	0.000
97	H	99	ARG	1	0.961	0.986	26.021	0.033	0.033	0.000	0.000	0.000	0.000
98	H	100	GLY	0	0.033	0.012	23.426	-0.012	-0.012	0.000	0.000	0.000	0.000
99	H	101	LEU	0	-0.039	-0.041	16.720	-0.011	-0.011	0.000	0.000	0.000	0.000
100	H	102	GLY	0	-0.019	-0.004	20.871	-0.008	-0.008	0.000	0.000	0.000	0.000
101	H	103	LEU	0	-0.027	-0.007	16.000	-0.001	-0.001	0.000	0.000	0.000	0.000
102	H	104	VAL	0	-0.051	-0.022	18.349	0.031	0.031	0.000	0.000	0.000	0.000
103	H	105	PRO	0	0.011	0.016	21.112	-0.016	-0.016	0.000	0.000	0.000	0.000
104	H	106	GLY	0	0.013	-0.008	24.933	0.017	0.017	0.000	0.000	0.000	0.000
105	H	107	GLU	-1	-0.863	-0.917	26.234	0.042	0.042	0.000	0.000	0.000	0.000
106	H	108	VAL	0	-0.026	-0.025	24.003	0.011	0.011	0.000	0.000	0.000	0.000
107	H	109	ARG	1	0.801	0.874	27.150	-0.080	-0.080	0.000	0.000	0.000	0.000
108	H	110	ARG	1	0.942	0.970	29.652	-0.039	-0.039	0.000	0.000	0.000	0.000
109	H	111	PHE	0	0.007	0.002	28.334	0.000	0.000	0.000	0.000	0.000	0.000
110	H	112	ARG	1	0.776	0.846	33.277	-0.071	-0.071	0.000	0.000	0.000	0.000
111	H	113	ALA	0	0.051	0.022	36.492	-0.002	-0.002	0.000	0.000	0.000	0.000
112	H	114	GLY	0	0.052	0.046	36.309	0.004	0.004	0.000	0.000	0.000	0.000
113	H	115	ARG	1	0.932	0.962	36.043	-0.083	-0.083	0.000	0.000	0.000	0.000
114	H	116	VAL	0	0.023	0.053	33.252	0.008	0.008	0.000	0.000	0.000	0.000
115	H	117	PRO	0	-0.040	-0.045	29.975	-0.009	-0.009	0.000	0.000	0.000	0.000
116	H	118	GLN	0	0.006	0.022	26.593	0.005	0.005	0.000	0.000	0.000	0.000
117	H	119	MET	0	-0.044	-0.037	28.665	0.005	0.005	0.000	0.000	0.000	0.000
118	H	120	GLY	0	0.011	0.008	27.624	-0.007	-0.007	0.000	0.000	0.000	0.000
119	H	121	TRP	0	-0.066	-0.035	22.485	0.021	0.021	0.000	0.000	0.000	0.000
120	H	122	ASN	0	0.015	0.005	25.732	-0.007	-0.007	0.000	0.000	0.000	0.000
121	H	123	ALA	0	0.008	0.016	24.903	0.027	0.027	0.000	0.000	0.000	0.000
122	H	124	LEU	0	-0.025	-0.001	20.853	-0.010	-0.010	0.000	0.000	0.000	0.000
123	H	125	GLU	-1	-0.808	-0.884	23.642	0.356	0.356	0.000	0.000	0.000	0.000
124	H	126	PHE	0	-0.029	-0.020	17.438	0.022	0.022	0.000	0.000	0.000	0.000
125	H	127	GLY	0	0.101	0.056	19.639	-0.025	-0.025	0.000	0.000	0.000	0.000
126	H	128	GLY	0	0.002	-0.018	17.157	0.061	0.061	0.000	0.000	0.000	0.000
127	H	129	ALA	0	-0.010	-0.017	13.086	-0.023	-0.023	0.000	0.000	0.000	0.000
128	H	130	PHE	0	0.009	-0.001	10.356	0.039	0.039	0.000	0.000	0.000	0.000
129	H	131	ALA	0	0.020	0.029	15.855	-0.058	-0.058	0.000	0.000	0.000	0.000
130	H	132	PRO	0	-0.015	-0.018	16.992	-0.048	-0.048	0.000	0.000	0.000	0.000
131	H	133	LEU	0	-0.076	-0.026	14.969	-0.031	-0.031	0.000	0.000	0.000	0.000
132	H	134	THR	0	0.031	0.022	19.484	-0.034	-0.034	0.000	0.000	0.000	0.000
133	H	135	GLY	0	0.009	0.014	22.653	-0.010	-0.010	0.000	0.000	0.000	0.000
134	H	136	ARG	1	0.876	0.946	18.400	-0.483	-0.483	0.000	0.000	0.000	0.000
135	H	137	HIS	0	0.035	0.008	23.310	0.007	0.007	0.000	0.000	0.000	0.000
136	H	138	PHE	0	-0.039	-0.034	17.224	0.035	0.035	0.000	0.000	0.000	0.000
137	H	139	TYR	0	-0.006	-0.002	21.690	-0.032	-0.032	0.000	0.000	0.000	0.000
138	H	140	PHE	0	0.006	-0.006	22.144	0.022	0.022	0.000	0.000	0.000	0.000
139	H	141	ALA	0	0.051	0.007	24.598	-0.017	-0.017	0.000	0.000	0.000	0.000
140	H	142	ASN	0	-0.032	-0.004	24.787	-0.005	-0.005	0.000	0.000	0.000	0.000
141	H	143	SER	0	0.065	0.026	26.893	0.001	0.001	0.000	0.000	0.000	0.000
142	H	144	TYR	0	0.016	0.008	27.202	-0.004	-0.004	0.000	0.000	0.000	0.000
143	H	145	TYR	0	0.002	0.010	25.514	0.011	0.011	0.000	0.000	0.000	0.000
144	H	146	GLY	0	0.084	0.045	23.766	-0.016	-0.016	0.000	0.000	0.000	0.000
145	H	147	PRO	0	0.001	0.007	24.832	0.016	0.016	0.000	0.000	0.000	0.000
146	H	148	LEU	0	0.010	0.002	25.048	0.014	0.014	0.000	0.000	0.000	0.000
147	H	149	THR	0	0.022	0.011	22.022	-0.015	-0.015	0.000	0.000	0.000	0.000
148	H	150	PRO	0	0.004	-0.002	22.792	0.016	0.016	0.000	0.000	0.000	0.000
149	H	151	TYR	0	0.066	0.024	18.005	0.001	0.001	0.000	0.000	0.000	0.000
150	H	152	SER	0	-0.015	-0.015	18.540	0.044	0.044	0.000	0.000	0.000	0.000
151	H	153	LEU	0	0.002	0.001	15.404	-0.006	-0.006	0.000	0.000	0.000	0.000
152	H	154	GLY	0	-0.005	-0.003	19.231	0.014	0.014	0.000	0.000	0.000	0.000
153	H	155	LYS	1	0.805	0.882	20.099	-0.377	-0.377	0.000	0.000	0.000	0.000
154	H	156	GLY	0	0.065	0.022	23.755	0.016	0.016	0.000	0.000	0.000	0.000
155	H	157	GLU	-1	-0.900	-0.944	26.413	0.147	0.147	0.000	0.000	0.000	0.000
156	H	158	TYR	0	-0.017	-0.033	29.714	0.006	0.006	0.000	0.000	0.000	0.000
157	H	159	GLU	-1	-0.911	-0.955	31.503	0.094	0.094	0.000	0.000	0.000	0.000
158	H	160	GLY	0	0.014	0.011	34.402	-0.009	-0.009	0.000	0.000	0.000	0.000
159	H	161	THR	0	-0.076	-0.027	31.084	-0.005	-0.005	0.000	0.000	0.000	0.000
160	H	162	PRO	0	0.001	-0.007	29.928	0.011	0.011	0.000	0.000	0.000	0.000
161	H	163	PHE	0	-0.060	-0.026	23.859	-0.008	-0.008	0.000	0.000	0.000	0.000
162	H	164	THR	0	0.003	0.016	20.402	0.026	0.026	0.000	0.000	0.000	0.000
163	H	165	ALA	0	-0.028	-0.010	21.214	-0.010	-0.010	0.000	0.000	0.000	0.000
164	H	166	LEU	0	-0.048	-0.025	13.717	0.026	0.026	0.000	0.000	0.000	0.000
165	H	167	LEU	0	0.010	0.019	15.956	-0.012	-0.012	0.000	0.000	0.000	0.000
166	H	168	ALA	0	-0.036	-0.043	13.770	0.094	0.094	0.000	0.000	0.000	0.000
167	H	169	LYS	1	0.871	0.945	13.263	-0.233	-0.233	0.000	0.000	0.000	0.000
168	H	170	GLU	-1	-0.881	-0.951	12.284	0.334	0.334	0.000	0.000	0.000	0.000
169	H	171	ASN	0	0.013	-0.002	6.175	0.438	0.438	0.000	0.000	0.000	0.000
170	H	172	LEU	0	0.025	0.031	7.895	-0.114	-0.114	0.000	0.000	0.000	0.000
171	H	173	LEU	0	-0.032	-0.013	8.309	0.072	0.072	0.000	0.000	0.000	0.000
172	H	174	ALA	0	0.025	0.000	11.171	-0.079	-0.079	0.000	0.000	0.000	0.000
173	H	175	PRO	0	-0.026	0.013	13.268	-0.032	-0.032	0.000	0.000	0.000	0.000
174	H	176	GLN	0	0.031	0.009	16.274	-0.070	-0.070	0.000	0.000	0.000	0.000
175	H	177	PHE	0	0.002	0.013	15.985	-0.045	-0.045	0.000	0.000	0.000	0.000
176	H	178	HIS	0	0.044	0.012	17.719	0.037	0.037	0.000	0.000	0.000	0.000
177	H	179	PRO	0	0.007	0.018	13.368	-0.014	-0.014	0.000	0.000	0.000	0.000
178	H	180	GLU	-1	-0.806	-0.908	14.885	0.199	0.199	0.000	0.000	0.000	0.000
179	H	181	LYS	1	0.788	0.892	16.291	-0.152	-0.152	0.000	0.000	0.000	0.000
180	H	182	SER	0	0.031	0.010	18.346	-0.015	-0.015	0.000	0.000	0.000	0.000
181	H	183	GLY	0	0.017	0.012	19.936	0.023	0.023	0.000	0.000	0.000	0.000
182	H	184	LYS	1	0.980	0.967	17.744	-0.219	-0.219	0.000	0.000	0.000	0.000
183	H	185	ALA	0	0.026	0.028	16.995	0.068	0.068	0.000	0.000	0.000	0.000
184	H	186	GLY	0	0.052	0.019	16.334	0.077	0.077	0.000	0.000	0.000	0.000
185	H	187	LEU	0	-0.016	-0.008	12.746	0.098	0.098	0.000	0.000	0.000	0.000
186	H	188	ALA	0	-0.027	-0.013	12.209	0.152	0.152	0.000	0.000	0.000	0.000
187	H	189	PHE	0	0.047	0.017	11.967	0.183	0.183	0.000	0.000	0.000	0.000
188	H	190	LEU	0	0.022	0.004	9.239	0.227	0.227	0.000	0.000	0.000	0.000
189	H	191	ALA	0	-0.005	0.006	8.229	0.573	0.573	0.000	0.000	0.000	0.000
190	H	192	LEU	0	-0.031	-0.028	7.944	0.420	0.420	0.000	0.000	0.000	0.000
191	H	193	ALA	0	0.002	0.001	7.808	0.161	0.161	0.000	0.000	0.000	0.000
192	H	194	ARG	1	0.886	0.952	2.809	-3.985	-2.401	0.387	-0.368	-1.603	0.002
193	H	195	ARG	1	0.895	0.956	4.007	-1.226	-0.287	0.042	-0.365	-0.615	-0.003
194	H	196	TYR	0	-0.051	-0.017	6.472	-0.213	-0.213	0.000	0.000	0.000	0.000
195	H	197	PHE	0	0.024	0.016	3.222	-2.143	-1.068	0.968	-0.341	-1.703	-0.001

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