FMO DATABASE

FMODB ID: 9MYL2

Calculation Name: 1IUH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IUH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHB1

Base Structure: X-ray

Registration Date: 2023-09-26

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1995043.428023
FMO2-HF: Nuclear repulsion	1924208.619496
FMO2-HF: Total energy	-70834.808527
FMO2-MP2: Total energy	-71048.800661

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.
-58.622	-51.317	30.119	-14.447	-22.973	-0.057

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 : 0.003 / q_NPA : 0.012

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	LEU	0	0.017	-0.003	2.490	0.111	4.323	1.592	-2.117	-3.688	0.011
4	A	4	PHE	0	-0.072	-0.035	5.068	-0.990	-0.962	-0.001	-0.005	-0.021	0.000
5	A	5	TYR	0	0.107	0.054	8.768	0.495	0.495	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.073	-0.046	11.586	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.073	0.054	14.114	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.028	-0.027	12.530	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	-0.010	18.027	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.049	0.042	21.669	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.805	-0.908	24.681	0.409	0.409	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.810	-0.923	26.945	0.311	0.311	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.004	0.010	24.904	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.774	0.872	21.835	-0.504	-0.504	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.040	0.015	25.397	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.082	0.054	28.845	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.014	-0.014	24.308	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.034	-0.018	25.640	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.917	-0.948	27.836	0.209	0.209	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.055	-0.031	28.875	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.065	-0.072	23.264	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.017	0.020	28.735	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.842	0.925	32.010	-0.175	-0.175	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.013	-0.011	27.915	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.956	0.993	30.640	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.008	0.010	31.789	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.011	-0.009	31.649	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ARG	1	1.046	1.019	29.948	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	0.013	28.417	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.064	-0.054	24.997	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.930	0.972	19.815	-0.420	-0.420	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.025	0.012	22.749	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.047	-0.022	18.060	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.044	0.026	18.204	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.115	0.050	19.699	0.045	0.045	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.035	0.014	18.533	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.067	-0.038	14.171	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.036	0.002	16.493	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.848	0.920	13.776	-0.693	-0.693	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.018	0.006	17.730	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.071	-0.048	12.923	0.111	0.111	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.039	0.026	14.772	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.046	0.025	12.291	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.104	-0.042	9.183	0.163	0.163	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.066	0.029	6.982	0.033	0.033	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.014	-0.002	7.834	-0.318	-0.318	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.929	-0.969	1.926	-17.480	-18.295	8.071	-3.837	-3.419	-0.046
48	A	48	ARG	1	0.843	0.905	2.956	5.667	6.859	0.022	-0.463	-0.751	0.000
49	A	49	PRO	0	0.054	0.042	2.051	-12.000	-11.245	4.029	-2.556	-2.227	-0.033
50	A	50	GLU	-1	-0.911	-0.979	2.280	-8.874	-6.377	2.941	-2.040	-3.397	-0.023
51	A	51	GLU	-1	-0.960	-0.972	4.194	-0.414	-0.233	0.000	-0.039	-0.143	0.000
52	A	52	GLU	-1	-0.671	-0.816	6.558	-2.249	-2.249	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.069	-0.037	3.018	0.529	0.361	3.181	-0.642	-2.371	-0.001
54	A	54	PRO	0	0.039	0.009	6.913	0.361	0.361	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.826	-0.893	10.229	-0.365	-0.365	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.042	-0.058	6.318	0.336	0.336	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.019	7.757	0.180	0.180	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.021	0.010	11.255	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.043	0.001	12.863	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.018	0.000	13.442	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.043	-0.035	13.823	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.778	0.873	17.327	0.034	0.034	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.006	0.002	16.755	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.040	-0.015	18.654	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.949	0.970	20.472	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.019	0.003	22.421	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.828	-0.885	23.213	0.098	0.098	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.044	0.036	24.918	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.006	-0.003	25.627	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.007	0.017	22.800	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.862	0.914	27.317	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.004	0.016	25.991	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.875	0.929	28.060	-0.143	-0.143	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.026	-0.001	26.161	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.867	0.889	29.153	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.040	0.033	31.181	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.025	0.019	28.784	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.010	-0.007	28.420	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.015	0.003	27.242	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.021	0.049	22.910	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.081	0.018	25.428	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.001	-0.019	27.656	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.801	-0.863	30.733	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.059	0.032	31.657	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.019	-0.014	28.368	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.014	0.018	27.767	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.936	0.948	17.625	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.103	-0.072	20.774	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.080	0.055	23.739	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.032	-0.025	23.022	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.095	0.045	24.441	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.822	0.897	24.870	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.027	0.031	24.435	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.876	-0.933	26.540	0.095	0.095	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.082	0.011	26.459	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.844	-0.937	26.435	0.068	0.068	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.061	0.047	25.493	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.041	-0.026	21.377	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.038	-0.015	21.540	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.914	0.935	22.704	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.004	-0.003	18.918	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.059	-0.034	18.006	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.927	-0.963	18.448	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.027	0.012	19.973	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.019	-0.026	13.510	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.833	0.908	15.415	0.034	0.034	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.073	0.039	16.987	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.001	0.003	16.294	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.019	-0.025	11.862	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.887	-0.944	14.159	-0.448	-0.448	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.914	-0.924	17.205	-0.242	-0.242	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.040	-0.020	11.022	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	-0.001	10.614	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.007	0.006	14.861	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.852	-0.922	17.296	-0.815	-0.815	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.817	-0.903	13.427	-1.285	-1.285	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.013	-0.007	13.643	-0.145	-0.145	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.052	-0.029	14.722	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.743	0.846	13.449	1.074	1.074	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.038	0.020	10.434	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.038	-0.045	10.465	0.251	0.251	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.120	-0.086	13.425	0.081	0.081	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.065	0.052	13.546	0.073	0.073	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.818	-0.900	16.829	-0.399	-0.399	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.789	0.911	17.162	0.323	0.323	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.027	0.011	20.682	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.035	0.009	19.218	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.943	0.961	21.561	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.049	0.040	21.808	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.857	0.937	21.368	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.068	0.045	20.291	0.028	0.028	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.118	-0.065	19.111	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.058	0.033	21.051	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.045	0.016	22.761	0.024	0.024	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.901	0.952	17.837	-0.259	-0.259	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.962	1.004	22.386	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.957	0.977	19.215	-0.293	-0.293	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.011	0.000	24.214	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.012	-0.003	27.896	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.004	0.009	29.681	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.002	0.025	31.671	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.797	0.876	30.869	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.012	0.010	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.024	0.008	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.005	-0.003	33.991	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.015	0.007	31.983	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.023	-0.016	32.811	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.009	-0.026	29.190	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.008	0.022	33.442	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.034	0.018	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.815	-0.883	30.846	0.160	0.160	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.030	0.005	23.253	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.047	0.015	28.066	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.069	-0.030	21.947	0.039	0.039	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.802	-0.921	23.393	0.289	0.289	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.024	0.019	20.046	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.097	-0.039	14.470	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.011	-0.011	12.243	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.049	0.050	7.059	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.058	-0.046	7.732	0.357	0.357	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.986	0.986	2.089	-17.997	-19.400	10.118	-2.513	-6.202	0.034
162	A	162	SER	0	-0.089	-0.047	4.798	-1.818	-1.733	-0.001	-0.008	-0.074	0.000
163	A	163	GLU	-1	-0.752	-0.860	5.034	4.076	4.076	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.048	-0.027	6.878	-0.387	-0.387	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.933	0.955	9.249	-2.253	-2.253	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.083	0.023	12.454	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.921	0.961	16.277	-0.645	-0.645	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.013	0.001	15.032	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.049	-0.023	11.176	0.062	0.062	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	0.014	10.302	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.020	-0.024	9.035	0.297	0.297	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.008	0.011	7.171	-0.363	-0.363	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.038	-0.016	7.674	0.806	0.806	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.017	0.004	3.647	-0.650	0.091	0.167	-0.227	-0.680	0.001
175	A	175	GLU	-1	-0.773	-0.902	7.940	0.515	0.515	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.902	0.962	11.227	-0.979	-0.979	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.051	0.032	11.618	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.019	-0.019	17.114	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.067	-0.026	20.866	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.838	0.897	23.129	-0.202	-0.202	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.032	0.029	25.573	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.910	-0.955	27.053	0.143	0.143	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.039	-0.006	28.504	-0.010	-0.010	0.000	0.000	0.000	0.000

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