FMO DATABASE

FMODB ID: Q1RNY

Calculation Name: 4IYP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IYP

Chain ID: A

ChEMBL ID:

UniProt ID: P78318

Base Structure: X-ray

Registration Date: 2023-06-20

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2478573.42127
FMO2-HF: Nuclear repulsion	2393358.571701
FMO2-HF: Total energy	-85214.849569
FMO2-MP2: Total energy	-85462.169172

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-7.781	-4.294	0.083	-1.521	-2.048	0.001

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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	2	ALA	0	0.011	0.021	3.391	-1.401	1.182	0.018	-1.246	-1.355	0.001
4	A	3	ALA	0	0.011	-0.007	3.088	-1.044	-0.479	0.066	-0.152	-0.478	0.000
5	A	4	GLU	-1	-0.966	-0.993	3.972	-5.315	-4.976	-0.001	-0.123	-0.215	0.000
6	A	5	ASP	-1	-0.944	-0.954	5.903	-0.169	-0.169	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.949	-0.981	7.925	0.574	0.574	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.118	-0.031	7.071	0.171	0.171	0.000	0.000	0.000	0.000
9	A	8	GLN	0	0.000	-0.004	10.124	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.011	-0.011	12.053	0.065	0.065	0.000	0.000	0.000	0.000
11	A	10	PRO	0	-0.014	-0.002	15.465	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.938	0.974	16.930	0.178	0.178	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.058	0.027	20.820	0.020	0.020	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.008	0.001	23.801	0.011	0.011	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.853	-0.929	21.774	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.040	-0.009	19.719	0.015	0.015	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.032	0.009	23.832	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.818	-0.886	27.440	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.010	-0.022	25.021	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.003	-0.007	27.039	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.805	0.878	27.969	0.035	0.035	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.059	-0.033	30.459	0.008	0.008	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.007	0.001	26.670	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.038	-0.008	31.077	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.928	-0.972	33.574	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.904	-0.954	32.154	0.014	0.014	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.057	-0.036	32.828	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.890	-0.921	35.920	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.050	-0.025	38.872	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.029	0.008	37.607	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.045	-0.022	39.508	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.855	-0.931	36.657	0.018	0.018	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.009	0.002	40.112	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.080	0.032	38.329	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.010	0.003	36.856	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.074	-0.036	36.577	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.860	0.901	28.847	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.030	0.017	31.659	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.040	0.038	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.008	-0.029	31.514	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.839	-0.912	27.596	0.048	0.048	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.842	0.931	27.348	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.027	0.009	28.705	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.038	-0.014	21.870	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.970	0.984	21.502	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.054	0.020	24.512	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.022	-0.018	26.358	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.845	-0.899	19.658	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.032	-0.020	21.039	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.023	0.004	22.870	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.966	-0.977	21.495	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.815	0.895	17.018	0.085	0.085	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.012	-0.005	20.881	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.004	0.001	23.841	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.824	-0.907	19.600	-0.234	-0.234	0.000	0.000	0.000	0.000
56	A	55	MET	0	-0.065	-0.037	20.194	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.020	-0.016	22.059	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.049	-0.010	23.641	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.086	-0.067	19.573	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.084	-0.046	22.924	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.952	-0.966	25.628	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.051	-0.019	28.127	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	PHE	0	-0.036	-0.020	30.681	0.009	0.009	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.060	0.015	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.940	0.959	34.813	0.073	0.073	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.120	-0.075	37.848	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.767	-0.827	36.606	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.858	-0.920	40.840	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.006	-0.009	40.294	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.903	-0.964	41.192	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.957	-0.966	39.482	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.053	0.000	35.631	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.066	0.033	34.999	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.011	-0.028	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.063	-0.046	33.414	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.861	-0.923	32.201	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.031	0.024	33.633	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.864	0.937	31.240	0.064	0.064	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.016	-0.016	29.178	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.055	0.042	31.458	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.048	-0.028	34.115	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.008	0.017	27.579	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.060	0.027	30.920	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.013	0.011	32.196	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	PHE	0	0.008	-0.008	31.291	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.042	0.023	26.746	0.004	0.004	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.026	0.023	31.065	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.001	-0.002	34.430	0.004	0.004	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.004	0.002	29.570	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.040	-0.033	31.767	0.004	0.004	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.063	-0.022	33.057	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.797	0.898	34.770	0.017	0.017	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.016	0.024	29.503	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.039	-0.017	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	ASN	0	0.025	-0.002	32.618	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	PRO	0	0.049	0.018	35.610	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.053	-0.019	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.911	0.952	31.034	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.830	0.895	35.542	0.011	0.011	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.041	0.013	37.830	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.853	-0.899	32.145	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	101	HIS	0	-0.013	-0.022	31.580	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.002	0.011	34.649	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.007	0.000	36.406	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.945	0.950	27.839	0.052	0.052	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.027	0.019	33.653	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.726	0.830	35.511	0.036	0.036	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.927	-0.957	32.201	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	108	HIS	0	0.009	0.016	28.784	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.013	-0.009	33.905	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	ILE	0	-0.015	-0.004	37.466	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.025	-0.006	33.308	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.010	-0.001	35.628	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.001	0.003	36.624	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.009	-0.033	38.061	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.013	0.006	34.303	0.005	0.005	0.000	0.000	0.000	0.000
117	A	116	CYS	0	-0.023	-0.016	38.139	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	HIS	0	-0.069	-0.028	40.667	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.072	-0.034	39.977	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.014	-0.015	36.568	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.096	-0.054	41.981	0.004	0.004	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.005	0.009	40.914	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.034	-0.027	44.385	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.947	-0.958	47.450	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.063	-0.042	43.293	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.949	-0.971	48.976	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.004	0.008	41.924	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.017	-0.008	43.994	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	SER	0	0.015	0.006	44.456	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	MET	0	0.075	0.027	40.087	0.000	0.000	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.001	0.005	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	145	TYR	0	0.011	0.026	42.013	0.002	0.002	0.000	0.000	0.000	0.000
133	A	146	PRO	0	-0.072	-0.029	44.181	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	SER	0	0.080	0.014	46.227	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.097	-0.039	47.998	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.067	0.033	51.726	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.035	0.008	53.777	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.078	-0.053	57.399	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	ALA	0	0.041	0.024	56.518	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	SER	0	0.028	0.014	57.149	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	GLN	0	-0.009	0.021	57.453	0.001	0.001	0.000	0.000	0.000	0.000
142	A	155	ARG	1	0.998	0.973	56.547	0.011	0.011	0.000	0.000	0.000	0.000
143	A	156	GLN	0	0.002	-0.003	57.564	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	ALA	0	0.089	0.049	54.230	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	LYS	1	0.879	0.923	50.278	0.018	0.018	0.000	0.000	0.000	0.000
146	A	159	ILE	0	-0.049	-0.022	54.213	0.001	0.001	0.000	0.000	0.000	0.000
147	A	160	GLN	0	-0.042	-0.025	55.300	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.846	0.896	48.389	0.024	0.024	0.000	0.000	0.000	0.000
149	A	162	TYR	0	-0.008	0.003	51.335	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.919	0.947	52.725	0.014	0.014	0.000	0.000	0.000	0.000
151	A	164	GLN	0	0.028	0.028	50.380	0.001	0.001	0.000	0.000	0.000	0.000
152	A	165	LYS	1	0.953	0.969	46.412	0.020	0.020	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.827	0.910	49.087	0.013	0.013	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.790	-0.872	51.711	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	168	LEU	0	-0.017	-0.004	47.066	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.792	-0.882	45.908	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	170	HIS	0	-0.048	-0.002	48.062	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ARG	1	0.868	0.918	49.586	0.021	0.021	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.024	0.010	43.422	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.105	-0.059	45.857	0.001	0.001	0.000	0.000	0.000	0.000
161	A	174	ALA	0	-0.038	-0.017	47.595	0.001	0.001	0.000	0.000	0.000	0.000
162	A	175	MET	0	-0.038	-0.007	45.853	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.924	0.971	38.517	0.016	0.016	0.000	0.000	0.000	0.000
164	A	177	SER	0	-0.014	-0.019	42.343	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	ALA	0	0.022	0.020	43.450	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.030	0.012	39.901	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.812	-0.892	37.982	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	181	SER	0	-0.068	-0.042	38.794	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	GLY	0	0.011	0.004	40.795	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	GLN	0	-0.101	-0.027	41.356	0.001	0.001	0.000	0.000	0.000	0.000
171	A	184	ALA	0	-0.007	-0.006	43.795	0.001	0.001	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.846	-0.914	44.198	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.802	-0.907	41.467	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.929	-0.942	44.085	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	188	ARG	1	0.867	0.895	46.311	0.021	0.021	0.000	0.000	0.000	0.000
176	A	189	VAL	0	-0.034	-0.011	39.761	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.791	0.873	40.190	0.049	0.049	0.000	0.000	0.000	0.000
178	A	191	GLU	-1	-0.827	-0.890	43.076	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	192	TYR	0	-0.045	-0.039	39.431	0.001	0.001	0.000	0.000	0.000	0.000
180	A	193	TYR	0	0.024	-0.008	36.561	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.038	0.032	40.922	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.021	-0.015	43.608	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.016	-0.014	39.812	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.023	0.018	37.559	0.001	0.001	0.000	0.000	0.000	0.000
185	A	198	GLN	0	0.024	0.007	41.207	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.881	0.934	41.012	0.023	0.023	0.000	0.000	0.000	0.000
187	A	200	TRP	0	0.032	-0.009	37.999	0.002	0.002	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.011	0.034	41.375	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	ASP	-1	-0.883	-0.958	43.214	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.073	-0.051	41.125	0.002	0.002	0.000	0.000	0.000	0.000
191	A	204	SER	0	0.019	-0.002	39.885	0.000	0.000	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.022	-0.006	41.732	0.000	0.000	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.845	-0.892	45.141	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.814	-0.933	40.920	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	208	ILE	0	0.005	0.012	40.791	0.000	0.000	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.831	-0.876	43.502	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.065	-0.020	44.229	0.002	0.002	0.000	0.000	0.000	0.000
198	A	211	ILE	0	0.043	0.004	39.285	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.714	-0.839	43.216	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	213	GLN	0	-0.064	-0.036	45.593	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.774	-0.853	42.462	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.007	-0.011	40.603	0.001	0.001	0.000	0.000	0.000	0.000
203	A	216	LYS	1	0.767	0.871	44.284	0.017	0.017	0.000	0.000	0.000	0.000
204	A	217	ILE	0	0.011	0.010	47.867	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.019	-0.014	41.515	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.841	0.935	41.140	0.029	0.029	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.851	-0.884	46.193	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	221	ARG	1	0.846	0.918	42.788	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)