FMO DATABASE

FMODB ID: G6QL1

Calculation Name: 5H4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H4U

Chain ID: A

ChEMBL ID:

UniProt ID: D3GDK4

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2313156.571359
FMO2-HF: Nuclear repulsion	2231575.076224
FMO2-HF: Total energy	-81581.495135
FMO2-MP2: Total energy	-81806.355159

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:LEU)

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

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.
-7.741	-0.7	3.425	-4.088	-6.375	-0.018

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

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 : 0.009

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	SER	0	-0.018	-0.020	3.625	-1.635	1.323	-0.010	-1.471	-1.478	0.007
4	A	4	GLY	0	0.032	0.027	5.359	-0.013	0.015	-0.001	-0.002	-0.024	0.000
5	A	5	SER	0	0.013	0.006	9.057	0.091	0.091	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.035	0.003	12.509	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.005	0.012	14.423	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.055	-0.056	16.312	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.005	-0.017	18.760	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.742	0.862	21.343	0.111	0.111	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.009	0.003	20.606	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.011	-0.030	23.691	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.764	-0.890	26.046	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.099	-0.040	27.315	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.075	-0.015	26.047	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.840	0.923	24.737	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.022	-0.003	20.202	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.022	-0.013	18.100	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.019	-0.017	9.649	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.045	-0.028	18.078	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.022	-0.007	20.973	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.025	0.006	20.370	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	-0.002	19.908	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.831	0.925	16.650	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.008	-0.013	12.595	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.007	0.010	13.160	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.007	-0.022	13.425	0.114	0.114	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.010	0.012	15.767	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.897	0.942	18.435	-0.256	-0.256	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.050	0.026	18.555	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.023	-0.009	17.285	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.830	0.925	19.817	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.057	0.014	23.208	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.132	-0.053	24.872	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	LYS	1	1.002	1.005	29.238	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.082	0.037	32.198	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.014	0.014	33.861	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.071	0.041	30.392	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.022	0.015	29.709	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.002	0.000	30.552	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.044	0.006	27.593	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.053	-0.001	29.087	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.765	-0.881	28.872	0.136	0.136	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.058	-0.012	24.600	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.007	-0.020	26.289	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.049	-0.024	28.589	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.091	0.061	29.353	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.044	-0.001	28.125	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.038	0.031	30.076	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.057	-0.034	28.225	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.025	0.018	32.534	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.048	-0.019	33.661	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.012	-0.004	33.613	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.072	-0.025	28.681	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.028	-0.007	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.036	0.034	23.439	0.014	0.014	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.032	-0.016	25.689	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.893	-0.955	24.400	0.090	0.090	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.089	-0.052	20.696	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.003	-0.007	22.174	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.034	-0.002	20.704	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.027	-0.028	18.527	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.022	0.007	20.413	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.009	-0.005	17.763	0.022	0.022	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.028	0.024	19.697	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.004	-0.008	20.785	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.020	0.004	14.748	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.056	0.028	17.439	0.024	0.024	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.012	-0.019	13.965	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.057	0.014	15.949	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.030	0.001	15.869	0.022	0.022	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.009	0.004	14.809	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.011	0.014	16.041	0.043	0.043	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.005	-0.008	12.533	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.028	0.005	14.381	0.052	0.052	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.045	-0.020	8.191	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.001	-0.023	10.553	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.025	0.032	11.698	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	81	GLN	0	0.006	-0.006	5.779	0.305	0.305	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.031	0.024	10.383	0.033	0.033	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.644	-0.807	11.300	0.153	0.153	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.004	0.006	12.250	0.059	0.059	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.043	-0.025	5.848	0.350	0.350	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.031	0.028	7.360	0.158	0.158	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.056	0.007	11.698	0.139	0.139	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.016	0.018	6.957	0.141	0.141	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.076	-0.022	6.886	-0.358	-0.358	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.076	0.026	5.814	0.159	0.159	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.870	-0.897	7.337	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.031	0.010	8.905	-0.197	-0.197	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.041	-0.018	11.674	0.058	0.058	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.041	0.005	14.106	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.044	-0.045	16.186	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.063	0.039	18.510	0.005	0.005	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.062	0.055	22.071	0.015	0.015	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.058	0.024	24.379	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.051	-0.011	20.816	0.007	0.007	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.038	-0.015	20.518	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.021	0.009	18.375	0.018	0.018	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.031	-0.009	17.924	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.879	0.912	10.954	0.281	0.281	0.000	0.000	0.000	0.000
102	A	105	MET	0	-0.033	-0.002	14.278	0.043	0.043	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.015	-0.008	10.057	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.020	0.009	11.674	0.039	0.039	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.015	-0.013	11.309	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.008	0.013	11.284	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.013	-0.022	13.356	0.069	0.069	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.054	0.018	16.281	0.028	0.028	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.019	0.016	16.065	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.004	0.016	17.349	0.011	0.011	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.001	-0.007	19.466	0.016	0.016	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.937	-0.956	18.233	-0.214	-0.214	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.015	0.000	19.406	0.005	0.005	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.023	0.008	18.169	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.035	0.035	15.650	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.040	-0.027	11.271	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	120	HIS	0	0.010	-0.005	14.082	0.026	0.026	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.022	-0.024	9.833	0.026	0.026	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.826	-0.874	16.083	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.007	-0.018	17.182	0.026	0.026	0.000	0.000	0.000	0.000
121	A	124	MET	0	-0.018	-0.001	19.549	0.012	0.012	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.014	-0.015	21.721	0.007	0.007	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.041	-0.006	24.672	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.066	0.023	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.031	-0.014	27.296	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.052	0.037	28.251	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.071	-0.018	28.043	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.058	0.032	27.707	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.044	0.024	25.753	0.007	0.007	0.000	0.000	0.000	0.000
130	A	133	PHE	0	0.004	0.010	24.989	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.019	-0.022	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.042	0.016	30.701	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.046	-0.009	33.391	0.003	0.003	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.039	0.019	35.336	0.002	0.002	0.000	0.000	0.000	0.000
135	A	139	GLN	0	-0.047	-0.012	30.599	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	TRP	0	-0.051	-0.058	31.414	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.018	0.025	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.054	-0.011	35.916	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	PRO	0	0.073	0.020	37.640	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.067	0.031	37.697	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.069	-0.034	36.499	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.030	0.008	34.016	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	TRP	0	-0.009	-0.022	31.045	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.023	0.016	34.181	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	149	GLN	0	0.016	0.010	33.802	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.881	0.935	32.126	0.036	0.036	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.026	-0.005	27.926	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.040	0.029	29.029	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.018	0.007	30.061	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	ILE	0	-0.050	-0.021	32.143	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.012	0.005	32.996	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.041	-0.028	34.949	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	157	GLN	0	0.001	-0.004	33.803	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.049	0.022	35.058	0.004	0.004	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.755	-0.883	36.673	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	160	CYS	0	-0.067	-0.026	26.986	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.074	-0.045	35.430	0.007	0.007	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.010	-0.007	38.047	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.012	0.014	31.932	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	PRO	0	0.053	0.033	33.930	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.056	0.012	34.585	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.025	-0.008	32.314	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.009	0.009	28.748	0.003	0.003	0.000	0.000	0.000	0.000
164	A	168	ARG	1	0.899	0.953	30.093	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.018	0.028	28.395	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.059	0.024	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.021	-0.012	29.214	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	173	TRP	0	-0.001	0.001	20.047	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.818	0.896	25.663	0.064	0.064	0.000	0.000	0.000	0.000
170	A	175	PHE	0	0.021	-0.010	26.698	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.004	0.024	28.301	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	TRP	0	-0.040	-0.027	18.241	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	178	PHE	0	-0.010	-0.011	20.577	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.881	0.939	24.235	0.119	0.119	0.000	0.000	0.000	0.000
175	A	180	ASN	0	0.007	0.007	27.419	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.024	0.011	24.005	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.811	-0.903	25.657	-0.129	-0.129	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.030	-0.011	22.534	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	184	PRO	0	-0.025	0.006	19.930	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.044	0.021	18.141	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.063	-0.013	12.400	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.953	0.990	11.114	0.581	0.581	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.012	-0.017	7.272	0.088	0.088	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.008	-0.016	3.365	-0.856	-0.444	0.036	-0.081	-0.366	0.000
185	A	190	GLN	0	0.023	0.031	2.228	-2.211	0.167	2.105	-1.556	-2.926	-0.011
186	A	191	VAL	0	0.005	0.001	2.539	-1.851	-0.656	1.296	-0.974	-1.516	-0.014
187	A	192	ARG	1	0.953	0.967	4.521	-0.994	-0.924	-0.001	-0.004	-0.065	0.000
188	A	194	PRO	0	0.052	0.030	10.011	0.019	0.019	0.000	0.000	0.000	0.000
189	A	195	THR	0	0.079	0.020	12.590	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	196	ILE	0	-0.020	0.009	15.785	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	197	LEU	0	0.014	0.017	12.795	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	198	THR	0	0.035	0.008	13.654	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.012	0.007	16.484	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	200	LYS	1	0.869	0.945	19.328	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.024	-0.037	16.260	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	GLN	0	-0.023	-0.013	19.152	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	VAL	0	0.014	-0.006	13.283	0.018	0.018	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.856	0.906	7.924	-1.086	-1.086	0.000	0.000	0.000	0.000
199	A	206	THR	0	0.025	0.003	11.937	0.065	0.065	0.000	0.000	0.000	0.000
200	A	207	PRO	0	-0.054	-0.006	11.028	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	208	GLY	0	-0.007	0.012	7.290	-0.013	-0.013	0.000	0.000	0.000	0.000

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