FMO DATABASE

FMODB ID: R8MM8

Calculation Name: 1EX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EX6

Chain ID: A

ChEMBL ID:

UniProt ID: P15454

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889631.930554
FMO2-HF: Nuclear repulsion	1818374.992829
FMO2-HF: Total energy	-71256.937726
FMO2-MP2: Total energy	-71467.656495

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:SER)

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

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.
-35.431	-34.91	23.205	-13.996	-9.731	-0.08

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	PRO	0	0.004	0.000	3.334	-2.752	0.789	0.038	-2.028	-1.551	0.008
4	A	4	ILE	0	0.016	0.000	3.932	0.759	0.959	0.000	-0.021	-0.179	0.000
5	A	5	VAL	0	-0.021	-0.005	6.960	-0.402	-0.402	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.003	0.006	10.719	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.013	0.000	12.713	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.023	0.013	16.443	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.049	0.031	19.834	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.031	-0.013	22.593	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.012	23.825	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.028	0.001	21.769	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.007	0.006	22.099	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.850	0.939	16.265	-0.129	-0.129	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.060	0.027	17.266	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.029	-0.025	18.481	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.033	0.025	15.867	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.071	0.039	11.891	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.920	0.963	14.543	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.832	0.916	17.168	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.018	0.031	9.156	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.003	-0.018	11.197	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.052	-0.005	13.839	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.753	-0.813	14.715	0.074	0.074	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.050	-0.058	10.470	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.029	0.022	11.705	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.911	-0.943	11.274	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.016	0.003	6.796	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.005	0.010	5.316	-0.455	-0.455	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.038	0.011	8.202	0.111	0.111	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.046	0.054	9.401	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.009	-0.009	12.112	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.003	-0.003	12.877	0.073	0.073	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.002	0.008	15.802	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.007	0.001	18.664	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.016	-0.020	21.684	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.010	0.043	25.268	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.715	0.843	26.261	0.104	0.104	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.009	-0.008	29.145	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.020	0.019	28.603	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.927	0.965	29.139	0.078	0.078	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.005	-0.007	30.508	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.021	0.008	29.258	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.799	-0.860	25.761	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.010	-0.023	23.222	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.072	0.027	22.619	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.002	0.021	19.528	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.821	0.902	17.948	0.146	0.146	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.867	-0.924	18.782	-0.172	-0.172	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.021	-0.010	20.492	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.028	0.003	17.547	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.031	-0.028	21.713	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.022	0.004	24.273	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.005	-0.033	27.089	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.021	-0.016	29.674	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.885	-0.943	31.281	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.839	-0.883	27.253	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.009	-0.007	23.998	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.979	0.976	27.021	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.121	-0.059	28.349	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.037	0.024	21.836	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.067	-0.012	24.438	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.925	0.969	26.320	0.069	0.069	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.074	-0.031	24.691	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.022	22.882	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.830	-0.920	20.259	-0.168	-0.168	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.080	-0.047	18.990	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.021	-0.001	13.732	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.846	-0.907	18.009	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.046	0.021	20.560	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.025	-0.003	23.512	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.008	-0.006	26.669	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.013	0.002	25.104	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.003	-0.007	30.830	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.025	0.022	33.594	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.047	-0.027	29.835	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.010	-0.009	27.281	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.012	0.014	23.425	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.105	0.047	21.280	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.055	-0.038	15.793	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.066	0.031	17.219	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.075	0.017	13.679	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.009	13.014	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.022	-0.020	13.304	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.003	-0.008	9.083	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.917	0.959	8.611	0.311	0.311	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.054	0.034	8.337	-0.288	-0.288	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.011	0.006	6.621	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.045	0.018	4.016	0.669	0.771	-0.001	-0.024	-0.076	0.000
90	A	90	LYS	1	0.808	0.923	5.327	0.752	0.752	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.081	-0.061	8.025	0.287	0.287	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.010	0.025	5.759	0.251	0.251	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.820	0.913	5.285	1.113	1.113	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.001	-0.002	2.872	-6.163	-3.814	0.591	-1.181	-1.760	-0.012
95	A	95	CYS	0	-0.063	-0.034	4.015	1.305	1.438	0.000	-0.024	-0.109	0.000
96	A	96	ILE	0	-0.017	-0.012	6.616	0.365	0.365	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	-0.007	9.098	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.849	-0.922	11.905	0.178	0.178	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.001	0.002	14.763	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.801	-0.914	17.243	0.102	0.102	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.039	0.030	18.976	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.060	-0.038	20.515	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.075	0.042	18.462	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.071	-0.025	15.703	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.863	0.929	16.905	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.002	0.016	18.912	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.006	-0.017	12.316	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.822	0.917	14.448	-0.443	-0.443	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.069	-0.017	16.688	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.007	0.007	15.284	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.043	0.023	14.525	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.876	-0.939	13.664	0.042	0.042	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.106	-0.067	10.439	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.027	-0.008	8.508	0.168	0.168	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.016	7.733	0.496	0.496	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.818	0.909	3.242	-6.850	-5.705	0.024	-0.550	-0.619	0.005
117	A	117	PHE	0	0.019	0.004	8.275	-0.321	-0.321	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.018	0.020	10.901	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.023	0.009	12.806	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.014	-0.002	14.788	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.039	0.018	18.201	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.032	-0.015	21.801	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.010	-0.008	25.043	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.050	0.025	27.263	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.050	0.019	29.680	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.914	-0.942	31.130	0.058	0.058	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.746	-0.875	29.356	0.077	0.077	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.004	0.008	26.354	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.900	0.930	29.525	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.919	0.949	32.357	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.850	24.957	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.106	-0.052	28.317	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.858	-0.923	31.273	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.028	0.003	33.143	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.726	0.846	28.330	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.061	0.046	32.328	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.100	-0.040	32.271	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.796	-0.908	31.949	0.031	0.031	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.021	-0.001	35.750	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.852	-0.916	37.822	0.023	0.023	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.774	-0.882	38.048	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.044	-0.021	34.240	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.053	0.027	33.378	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.040	0.019	33.366	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.791	0.876	33.120	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.909	0.960	27.455	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.010	0.007	29.380	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.009	-0.007	30.981	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.013	0.004	27.857	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.002	0.005	26.287	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.009	0.007	26.549	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.007	0.007	27.738	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.859	-0.959	20.883	0.156	0.156	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.027	-0.036	23.590	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.045	0.039	25.005	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.021	-0.018	19.181	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.039	-0.012	20.764	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.907	-0.950	21.512	0.167	0.167	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.128	-0.067	22.600	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.023	0.011	19.951	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.039	0.000	18.176	0.042	0.042	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.021	-0.028	14.732	0.077	0.077	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.839	-0.913	9.751	1.315	1.315	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.802	0.890	12.789	-0.466	-0.466	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.019	0.008	14.161	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.061	-0.038	14.179	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.044	0.035	18.279	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.030	-0.029	20.923	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.834	-0.904	22.619	0.126	0.126	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.812	-0.923	24.161	0.098	0.098	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.005	0.016	20.529	0.016	0.016	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.837	-0.917	20.388	0.099	0.099	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.880	0.929	20.070	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.014	0.001	18.864	0.027	0.027	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.095	-0.090	14.830	0.040	0.040	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.866	0.919	15.462	-0.222	-0.222	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.841	-0.920	15.091	0.346	0.346	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.018	-0.016	11.647	0.079	0.079	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.818	0.895	10.793	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.848	-0.912	10.235	0.337	0.337	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.011	-0.013	8.593	0.113	0.113	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.020	0.008	5.438	0.416	0.416	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.036	0.015	5.292	0.796	0.796	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.031	0.013	6.909	-0.322	-0.322	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.882	-0.913	1.589	-24.743	-31.762	22.554	-10.159	-5.376	-0.081
186	A	186	LYS	1	0.906	0.951	4.282	-1.126	-1.056	-0.001	-0.009	-0.061	0.000

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