FMO DATABASE

FMODB ID: 76MLK

Calculation Name: 2HWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HWJ

Chain ID: A

ChEMBL ID:

UniProt ID: A9CIY5

Base Structure: X-ray

Registration Date: 2023-09-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2277388.065293
FMO2-HF: Nuclear repulsion	2197556.418169
FMO2-HF: Total energy	-79831.647125
FMO2-MP2: Total energy	-80068.125727

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-7.617	-2.939	2.154	-2.732	-4.099	-0.008

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.005

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	6	GLU	-1	-0.848	-0.928	3.091	-8.197	-4.286	0.119	-1.822	-2.208	-0.006
4	A	7	PRO	0	-0.023	0.013	4.875	0.411	0.515	-0.001	-0.007	-0.095	0.000
5	A	8	ARG	1	0.910	0.944	2.282	0.115	0.778	2.036	-0.903	-1.796	-0.002
6	A	9	LEU	0	0.024	0.035	8.900	0.043	0.043	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.010	-0.002	11.128	0.045	0.045	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.924	0.962	13.178	0.066	0.066	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.027	-0.004	16.753	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.080	0.042	19.188	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.024	-0.001	22.847	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.805	-0.883	24.700	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.766	0.852	21.814	0.058	0.058	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.007	0.016	19.704	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.864	0.926	21.983	0.107	0.107	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.013	0.008	23.186	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.030	-0.030	22.412	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.033	-0.027	25.730	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.010	-0.001	29.322	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.051	0.042	32.697	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.040	-0.021	31.237	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.044	0.024	34.222	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.051	-0.006	36.089	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.814	0.894	38.191	0.074	0.074	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.786	-0.872	32.757	-0.132	-0.132	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.031	-0.005	33.393	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.796	-0.887	35.234	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.020	-0.004	37.590	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.903	0.936	30.626	0.130	0.130	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.762	0.859	34.169	0.070	0.070	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.751	0.879	35.936	0.070	0.070	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.876	-0.942	34.013	-0.112	-0.112	0.000	0.000	0.000	0.000
33	A	36	TRP	0	0.003	0.001	28.549	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.857	0.918	33.629	0.068	0.068	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.834	-0.899	36.859	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.014	0.000	32.876	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.810	0.891	32.505	0.072	0.072	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.880	0.925	32.567	0.073	0.073	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.918	0.959	34.789	0.037	0.037	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.837	-0.911	30.929	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.017	0.025	28.729	0.007	0.007	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.932	-0.966	27.776	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.824	-0.898	21.797	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.042	-0.041	17.244	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.033	-0.006	18.817	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.005	0.003	22.323	0.013	0.013	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.067	-0.048	22.305	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.026	0.001	21.939	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.008	-0.002	16.201	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.025	-0.006	18.856	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.007	0.004	16.473	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.017	-0.007	14.845	0.052	0.052	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.005	0.008	14.361	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.015	0.025	12.547	0.052	0.052	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.040	0.005	14.522	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.003	-0.006	16.893	0.013	0.013	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.875	0.935	18.454	0.038	0.038	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.825	-0.911	15.820	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.818	0.917	16.703	0.078	0.078	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.059	0.034	16.780	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.017	-0.014	17.748	0.031	0.031	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.022	0.014	18.840	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.013	0.003	18.030	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.800	-0.899	21.194	-0.238	-0.238	0.000	0.000	0.000	0.000
65	A	68	HIS	0	-0.066	-0.052	21.720	0.016	0.016	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.089	0.049	24.849	0.019	0.019	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.023	0.018	27.707	0.016	0.016	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.021	0.010	25.770	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.015	0.013	24.043	0.008	0.008	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.016	0.009	27.145	0.011	0.011	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.016	-0.004	30.624	0.009	0.009	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.049	0.002	26.097	0.007	0.007	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.053	-0.013	29.181	0.009	0.009	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.846	0.917	30.519	0.086	0.086	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.836	-0.895	32.480	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.016	0.004	32.760	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.042	-0.016	26.795	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.858	-0.934	26.897	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.077	-0.033	21.918	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.010	0.014	20.466	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.000	0.010	17.456	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.017	-0.031	14.688	0.009	0.009	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.000	-0.020	11.646	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.843	-0.900	8.850	-0.488	-0.488	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.001	-0.009	10.532	-0.148	-0.148	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.034	-0.016	11.750	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.824	0.892	8.147	0.450	0.450	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.007	-0.014	11.844	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.018	0.009	12.873	0.016	0.016	0.000	0.000	0.000	0.000
90	A	93	HIS	0	-0.006	0.001	13.825	0.032	0.032	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.013	0.013	15.808	0.014	0.014	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.026	0.022	18.999	0.012	0.012	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.848	0.882	22.361	0.059	0.059	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.846	-0.911	23.815	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.844	-0.926	21.759	-0.129	-0.129	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.012	0.002	18.235	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	TRP	0	0.025	-0.004	21.765	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.020	0.012	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.029	-0.002	19.325	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	103	MET	0	-0.028	-0.013	20.014	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.825	-0.895	22.578	-0.150	-0.150	0.000	0.000	0.000	0.000
102	A	105	HIS	0	-0.020	-0.007	24.590	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.890	0.953	16.154	0.383	0.383	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.049	-0.020	22.851	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.014	-0.015	18.824	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.040	-0.017	23.053	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	TYR	0	0.034	0.013	26.140	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.005	0.002	29.487	0.006	0.006	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.000	-0.025	31.941	0.006	0.006	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.764	-0.858	34.874	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.051	0.024	37.401	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.123	-0.072	39.754	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.017	-0.002	38.843	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.036	-0.020	39.457	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.791	0.890	31.092	0.119	0.119	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.849	0.925	35.088	0.082	0.082	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.014	-0.003	33.586	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.035	-0.004	28.040	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.024	0.001	29.587	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.828	-0.926	31.529	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.043	0.003	27.199	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.006	0.034	30.286	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.846	0.908	27.995	0.076	0.076	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.033	-0.026	27.260	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.045	0.020	25.473	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.034	-0.036	29.133	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.845	-0.903	32.050	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.074	-0.023	29.464	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.804	-0.910	33.545	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.831	-0.928	36.141	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.744	-0.858	37.252	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.046	0.022	39.153	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.074	0.034	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.805	0.904	31.772	0.126	0.126	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.050	-0.026	37.355	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.006	0.013	39.135	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.040	0.018	37.993	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.001	0.012	36.131	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.006	-0.009	36.916	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.003	0.007	39.977	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.790	0.890	32.326	0.141	0.141	0.000	0.000	0.000	0.000
142	A	145	MET	0	-0.099	-0.051	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.027	0.027	38.462	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.007	0.016	40.298	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.003	-0.024	41.288	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.045	-0.033	35.261	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.011	0.012	34.957	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.966	0.967	28.499	0.183	0.183	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.010	-0.008	30.547	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.017	0.003	25.529	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.007	0.011	26.340	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	155	PRO	0	0.046	0.026	25.401	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.029	-0.004	25.881	0.014	0.014	0.000	0.000	0.000	0.000
154	A	157	SER	0	0.030	0.030	30.079	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.793	-0.894	31.583	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.023	-0.019	31.277	0.008	0.008	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.023	0.028	34.951	0.007	0.007	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.011	-0.026	36.369	0.012	0.012	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.005	-0.001	37.979	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.889	-0.932	39.132	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.001	-0.010	40.966	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.022	0.008	42.082	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.819	0.891	39.324	0.091	0.091	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.799	0.894	42.796	0.082	0.082	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.736	0.849	45.710	0.076	0.076	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.029	-0.002	46.975	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.848	-0.927	48.897	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.937	0.950	47.535	0.056	0.056	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.871	-0.921	49.481	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.019	0.016	51.375	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.050	-0.031	44.674	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.068	-0.037	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.937	-0.952	50.116	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.070	-0.080	51.626	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.021	0.013	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.794	-0.890	46.792	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.823	-0.867	48.810	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.010	0.004	47.952	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.033	-0.019	43.685	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.006	0.008	46.812	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.775	-0.872	49.795	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.007	0.001	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	MET	0	0.000	0.002	44.589	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.814	0.885	46.810	0.058	0.058	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.017	-0.013	47.316	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.019	0.002	43.338	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.780	0.884	43.099	0.089	0.089	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.041	-0.019	47.324	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.955	0.960	47.411	0.062	0.062	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.868	-0.912	48.106	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.027	0.020	43.512	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.880	0.926	42.720	0.071	0.071	0.000	0.000	0.000	0.000
193	A	196	HIS	0	-0.007	0.006	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.014	0.012	38.752	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.002	-0.001	33.805	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.039	0.013	35.812	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.022	0.003	36.650	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.017	-0.006	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.077	0.035	42.549	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.012	0.004	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.945	-0.972	44.691	-0.083	-0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)