FMO DATABASE

FMODB ID: VQL41

Calculation Name: 4JZ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JZ5

Chain ID: A

ChEMBL ID:

UniProt ID: B6D7J9

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2499556.468337
FMO2-HF: Nuclear repulsion	2418007.240526
FMO2-HF: Total energy	-81549.227812
FMO2-MP2: Total energy	-81786.545874

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:-3:GLY)

Summations of interaction energy for fragment #1(A:-3:GLY)

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.
-3.144	-0.665	-0.019	-1.328	-1.132	0.004

Interaction energy analysis for fragmet #1(A:-3:GLY)

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 : 0.010

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	-1	HIS	0	0.042	0.021	3.766	-0.428	1.895	-0.023	-1.280	-1.020	0.004
4	A	0	MET	0	-0.033	0.004	6.767	0.684	0.684	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.051	-0.025	6.243	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	2	VAL	0	0.028	0.018	5.500	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	3	LEU	0	0.028	0.031	7.961	0.116	0.116	0.000	0.000	0.000	0.000
8	A	4	VAL	0	-0.016	-0.007	11.681	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.013	0.006	14.233	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.788	-0.876	17.893	0.089	0.089	0.000	0.000	0.000	0.000
11	A	7	ILE	0	0.003	0.003	21.133	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	8	SER	0	0.037	0.008	24.323	0.014	0.014	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.858	0.941	27.997	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	10	TRP	0	0.008	-0.007	29.174	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	11	GLN	0	0.021	0.007	25.119	0.000	0.000	0.000	0.000	0.000	0.000
16	A	12	PRO	0	0.004	0.007	28.421	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	13	THR	0	0.006	-0.002	29.638	0.003	0.003	0.000	0.000	0.000	0.000
18	A	14	VAL	0	0.027	0.018	23.618	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	15	ASN	0	-0.016	-0.002	24.566	0.000	0.000	0.000	0.000	0.000	0.000
20	A	16	TYR	0	0.052	-0.012	22.701	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	17	SER	0	0.023	0.015	21.133	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	18	GLY	0	-0.046	-0.023	20.340	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.018	-0.019	17.994	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.819	0.893	16.089	0.208	0.208	0.000	0.000	0.000	0.000
25	A	21	GLU	-1	-0.976	-0.966	14.376	-0.617	-0.617	0.000	0.000	0.000	0.000
26	A	22	ASP	-1	-0.851	-0.931	11.907	-0.817	-0.817	0.000	0.000	0.000	0.000
27	A	23	VAL	0	-0.107	-0.047	11.614	0.025	0.025	0.000	0.000	0.000	0.000
28	A	24	GLY	0	0.004	0.001	11.085	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	25	PHE	0	-0.012	-0.029	12.001	0.072	0.072	0.000	0.000	0.000	0.000
30	A	26	VAL	0	0.003	0.004	15.078	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	27	VAL	0	-0.002	0.011	18.475	0.018	0.018	0.000	0.000	0.000	0.000
32	A	28	ILE	0	-0.011	-0.005	21.013	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.859	0.929	24.592	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	30	SER	0	0.001	-0.018	27.705	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	31	SER	0	0.011	-0.005	30.180	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.024	0.006	32.380	0.004	0.004	0.000	0.000	0.000	0.000
37	A	33	GLY	0	0.065	0.028	34.990	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	34	THR	0	0.006	-0.023	36.851	0.000	0.000	0.000	0.000	0.000	0.000
39	A	35	GLN	0	-0.043	0.008	39.224	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	36	LYS	1	0.859	0.910	36.237	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	37	TYR	0	0.033	0.005	34.231	0.006	0.006	0.000	0.000	0.000	0.000
42	A	38	ASP	-1	-0.751	-0.863	31.248	0.007	0.007	0.000	0.000	0.000	0.000
43	A	39	GLU	-1	-0.762	-0.894	33.408	0.006	0.006	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.855	0.921	30.519	0.027	0.027	0.000	0.000	0.000	0.000
45	A	41	LEU	0	0.013	0.028	28.991	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	42	GLU	-1	-0.799	-0.908	29.547	0.002	0.002	0.000	0.000	0.000	0.000
47	A	43	GLN	0	-0.049	-0.016	29.501	0.000	0.000	0.000	0.000	0.000	0.000
48	A	44	HIS	0	0.040	0.026	25.863	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	45	ALA	0	0.014	0.014	25.871	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.921	0.966	26.431	0.010	0.010	0.000	0.000	0.000	0.000
51	A	47	GLY	0	-0.030	-0.010	26.651	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	48	LEU	0	-0.024	-0.032	20.585	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.858	-0.930	22.371	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.922	0.976	24.119	0.093	0.093	0.000	0.000	0.000	0.000
55	A	51	VAL	0	-0.054	-0.026	20.688	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	52	GLY	0	0.080	0.051	20.010	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	53	MET	0	-0.131	-0.047	15.958	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	54	PRO	0	0.007	0.010	14.854	0.024	0.024	0.000	0.000	0.000	0.000
59	A	55	PHE	0	0.032	-0.011	17.933	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	56	GLY	0	0.073	0.042	20.034	0.021	0.021	0.000	0.000	0.000	0.000
61	A	57	LEU	0	-0.048	-0.019	21.900	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	58	TYR	0	0.016	-0.014	24.064	0.020	0.020	0.000	0.000	0.000	0.000
63	A	59	HIS	1	0.759	0.882	26.137	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	60	TYR	0	-0.054	-0.041	29.674	0.009	0.009	0.000	0.000	0.000	0.000
65	A	61	ALA	0	-0.031	-0.029	31.344	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	62	LEU	0	-0.068	-0.042	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	63	PHE	0	0.003	0.020	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	64	GLU	-1	-0.809	-0.916	39.011	0.049	0.049	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.027	0.023	41.166	0.000	0.000	0.000	0.000	0.000	0.000
70	A	66	GLY	0	0.013	0.005	42.141	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.034	-0.004	42.283	0.006	0.006	0.000	0.000	0.000	0.000
72	A	68	ASP	-1	-0.802	-0.897	41.561	0.057	0.057	0.000	0.000	0.000	0.000
73	A	69	THR	0	-0.027	-0.039	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	ILE	0	0.010	0.008	37.511	0.004	0.004	0.000	0.000	0.000	0.000
75	A	71	ASN	0	-0.001	0.006	38.504	0.001	0.001	0.000	0.000	0.000	0.000
76	A	72	GLU	-1	-0.718	-0.849	35.801	0.068	0.068	0.000	0.000	0.000	0.000
77	A	73	ALA	0	-0.008	0.001	34.023	0.001	0.001	0.000	0.000	0.000	0.000
78	A	74	ASN	0	0.037	0.009	34.300	0.005	0.005	0.000	0.000	0.000	0.000
79	A	75	MET	0	-0.025	0.025	35.560	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.017	0.004	28.117	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	77	VAL	0	0.025	0.008	31.465	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	78	SER	0	-0.033	-0.031	33.194	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	79	ALA	0	-0.023	-0.013	31.208	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	80	TYR	0	0.039	0.017	26.515	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	81	LYS	1	0.978	0.986	30.340	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.875	0.938	33.341	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	83	CYS	0	-0.065	-0.032	28.308	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.872	0.902	28.834	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	85	GLN	0	-0.095	-0.031	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	86	LEU	0	-0.098	-0.064	31.418	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	87	GLY	0	0.012	0.015	30.407	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	88	ALA	0	-0.001	0.020	26.331	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.785	-0.875	24.056	0.072	0.072	0.000	0.000	0.000	0.000
94	A	90	PRO	0	-0.080	-0.029	23.100	0.008	0.008	0.000	0.000	0.000	0.000
95	A	91	THR	0	0.016	-0.016	18.720	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	92	PHE	0	-0.045	-0.027	18.655	0.041	0.041	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.029	-0.002	21.772	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	94	PHE	0	0.022	0.013	18.913	0.022	0.022	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.011	0.009	25.041	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	96	ASH	0	-0.087	-0.090	26.548	0.010	0.010	0.000	0.000	0.000	0.000
101	A	97	TYR	0	0.043	-0.004	27.947	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.828	-0.882	29.167	0.086	0.086	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.816	-0.876	31.338	0.046	0.046	0.000	0.000	0.000	0.000
104	A	100	VAL	0	-0.025	-0.018	35.147	0.005	0.005	0.000	0.000	0.000	0.000
105	A	101	LYS	1	0.894	0.935	37.955	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.072	-0.019	38.546	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	103	LYS	1	0.867	0.926	41.921	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	104	SER	0	-0.028	-0.011	44.623	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	105	GLY	0	0.050	0.029	42.867	0.002	0.002	0.000	0.000	0.000	0.000
110	A	106	ASN	0	0.009	-0.002	37.852	0.004	0.004	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.062	0.021	33.823	0.002	0.002	0.000	0.000	0.000	0.000
112	A	108	VAL	0	0.036	0.034	32.874	0.003	0.003	0.000	0.000	0.000	0.000
113	A	109	ASN	0	0.017	-0.001	34.435	0.009	0.009	0.000	0.000	0.000	0.000
114	A	110	GLU	-1	-0.792	-0.863	36.720	0.087	0.087	0.000	0.000	0.000	0.000
115	A	111	CYS	0	-0.031	-0.017	31.328	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	GLN	0	-0.033	-0.021	30.560	0.009	0.009	0.000	0.000	0.000	0.000
117	A	113	ARG	1	0.835	0.905	33.418	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.001	0.003	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	115	ILE	0	0.021	-0.007	27.509	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	116	ASP	-1	-0.846	-0.913	30.979	0.153	0.153	0.000	0.000	0.000	0.000
121	A	117	HIS	0	-0.037	-0.025	33.044	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	VAL	0	0.002	-0.009	29.464	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.860	0.925	26.147	-0.216	-0.216	0.000	0.000	0.000	0.000
124	A	120	GLY	0	-0.005	0.004	30.304	0.001	0.001	0.000	0.000	0.000	0.000
125	A	121	GLN	0	-0.067	-0.026	33.662	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	122	THR	0	-0.061	-0.049	29.597	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	123	GLY	0	0.008	0.020	29.300	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	124	VAL	0	-0.035	-0.003	24.088	0.017	0.017	0.000	0.000	0.000	0.000
129	A	125	LYS	1	0.867	0.929	20.353	-0.332	-0.332	0.000	0.000	0.000	0.000
130	A	126	VAL	0	0.012	-0.010	23.971	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	127	GLY	0	0.006	0.014	22.358	0.018	0.018	0.000	0.000	0.000	0.000
132	A	128	LEU	0	-0.031	-0.019	23.190	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	129	TYR	0	-0.032	-0.037	22.109	0.023	0.023	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.029	0.023	24.396	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.045	0.028	24.552	0.014	0.014	0.000	0.000	0.000	0.000
136	A	132	ASP	-1	-0.757	-0.853	24.168	0.168	0.168	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.002	-0.012	25.747	0.005	0.005	0.000	0.000	0.000	0.000
138	A	134	PHE	0	0.052	0.043	29.479	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	135	TRP	0	0.026	-0.012	23.700	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	136	LYS	1	0.869	0.934	27.738	-0.146	-0.146	0.000	0.000	0.000	0.000
141	A	137	THR	0	-0.040	-0.031	30.131	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	138	HIS	1	0.837	0.915	32.397	-0.110	-0.110	0.000	0.000	0.000	0.000
143	A	139	ASP	-1	-0.786	-0.876	32.259	0.137	0.137	0.000	0.000	0.000	0.000
144	A	140	LEU	0	0.027	0.009	28.287	0.004	0.004	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.821	-0.871	26.116	0.243	0.243	0.000	0.000	0.000	0.000
146	A	142	LYS	1	0.816	0.894	28.261	-0.131	-0.131	0.000	0.000	0.000	0.000
147	A	143	VAL	0	-0.042	-0.010	28.713	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	144	LYS	1	0.831	0.923	27.775	-0.160	-0.160	0.000	0.000	0.000	0.000
149	A	145	HIS	0	0.049	0.001	22.868	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	146	ASP	-1	-0.766	-0.867	21.555	0.297	0.297	0.000	0.000	0.000	0.000
151	A	147	LEU	0	-0.050	-0.026	16.157	0.046	0.046	0.000	0.000	0.000	0.000
152	A	148	ARG	1	0.798	0.896	19.460	-0.355	-0.355	0.000	0.000	0.000	0.000
153	A	149	TRP	0	-0.027	-0.010	18.666	0.046	0.046	0.000	0.000	0.000	0.000
154	A	150	VAL	0	0.011	0.002	19.414	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	151	ALA	0	0.036	0.030	19.976	0.008	0.008	0.000	0.000	0.000	0.000
156	A	152	ARG	1	0.832	0.891	21.355	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	153	TYR	0	0.059	0.016	21.158	0.004	0.004	0.000	0.000	0.000	0.000
158	A	154	GLY	0	-0.028	0.005	23.084	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	155	VAL	0	-0.024	-0.026	23.901	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.768	-0.837	23.724	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	157	ASN	0	0.024	0.000	22.113	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	158	GLY	0	0.044	0.026	21.312	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	159	LYS	1	0.902	0.943	16.206	0.224	0.224	0.000	0.000	0.000	0.000
164	A	160	PRO	0	0.008	0.008	14.013	0.023	0.023	0.000	0.000	0.000	0.000
165	A	161	SER	0	0.057	0.033	17.167	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	162	THR	0	-0.041	-0.033	19.182	0.020	0.020	0.000	0.000	0.000	0.000
167	A	163	LYS	1	0.985	1.005	13.300	-0.404	-0.404	0.000	0.000	0.000	0.000
168	A	164	PRO	0	-0.034	-0.018	18.479	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	165	SER	0	-0.057	-0.051	21.264	0.011	0.011	0.000	0.000	0.000	0.000
170	A	166	ILE	0	0.009	0.018	22.585	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	167	PRO	0	0.048	0.012	19.374	0.013	0.013	0.000	0.000	0.000	0.000
172	A	168	TYR	0	-0.014	-0.007	13.216	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	169	ASP	-1	-0.778	-0.892	15.079	0.573	0.573	0.000	0.000	0.000	0.000
174	A	170	LEU	0	-0.038	-0.028	13.759	0.086	0.086	0.000	0.000	0.000	0.000
175	A	171	TRP	0	-0.057	-0.032	14.304	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	172	GLN	0	0.052	0.032	16.136	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	173	TYR	0	0.003	-0.018	14.008	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	174	THR	0	-0.069	-0.044	18.860	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	175	SER	0	0.057	0.024	21.380	0.001	0.001	0.000	0.000	0.000	0.000
180	A	176	LYS	1	0.779	0.878	23.377	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	177	GLY	0	0.022	0.007	20.816	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.951	0.964	20.820	0.187	0.187	0.000	0.000	0.000	0.000
183	A	179	ILE	0	0.049	0.017	18.002	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	180	LYS	1	0.984	0.986	20.915	0.239	0.239	0.000	0.000	0.000	0.000
185	A	181	ALA	0	-0.023	-0.001	21.558	0.015	0.015	0.000	0.000	0.000	0.000
186	A	182	ILE	0	0.003	-0.002	22.282	0.018	0.018	0.000	0.000	0.000	0.000
187	A	183	ALA	0	0.000	0.008	25.157	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	184	SER	0	-0.028	-0.011	27.610	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	185	PRO	0	0.012	0.017	25.627	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	186	VAL	0	-0.013	-0.008	20.811	0.007	0.007	0.000	0.000	0.000	0.000
191	A	187	ASP	-1	-0.787	-0.877	21.475	0.021	0.021	0.000	0.000	0.000	0.000
192	A	188	MET	0	-0.082	-0.018	15.853	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	189	ASN	0	0.022	0.003	15.573	0.055	0.055	0.000	0.000	0.000	0.000
194	A	190	THR	0	-0.040	-0.031	10.079	0.011	0.011	0.000	0.000	0.000	0.000
195	A	191	CYS	0	0.003	-0.006	9.662	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	192	SER	0	0.037	0.032	7.328	0.039	0.039	0.000	0.000	0.000	0.000
197	A	193	SER	0	0.082	0.012	3.360	-1.441	-1.285	0.004	-0.048	-0.112	0.000
198	A	194	ASP	-1	-0.922	-0.946	6.434	0.912	0.912	0.000	0.000	0.000	0.000
199	A	195	ILE	0	0.024	0.009	9.690	-0.305	-0.305	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.013	-0.002	8.065	-0.203	-0.203	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.038	-0.027	10.107	-0.249	-0.249	0.000	0.000	0.000	0.000
202	A	198	LYS	1	0.907	0.963	11.804	-0.678	-0.678	0.000	0.000	0.000	0.000
203	A	199	LEU	0	-0.042	-0.014	13.321	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	200	LYS	1	0.899	0.951	10.608	-0.181	-0.181	0.000	0.000	0.000	0.000
205	A	201	GLY	0	0.036	0.033	15.862	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.063	-0.015	15.272	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)