FMO DATABASE

FMODB ID: 6NQLZ

Calculation Name: 2Q0T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q0T

Chain ID: A

ChEMBL ID:

UniProt ID: Q13LR5

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3117129.691061
FMO2-HF: Nuclear repulsion	3017795.552527
FMO2-HF: Total energy	-99334.138534
FMO2-MP2: Total energy	-99628.390642

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:GLY)

Summations of interaction energy for fragment #1(A:0: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.
0.525	1.954	-0.006	-0.742	-0.681	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.023

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	THR	0	0.028	0.020	3.822	-0.445	0.984	-0.006	-0.742	-0.681	0.004
4	A	3	GLN	0	0.004	0.002	6.412	0.538	0.538	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.008	-0.005	9.101	0.005	0.005	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.030	0.012	12.239	0.078	0.078	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.040	0.011	14.778	0.052	0.052	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.044	0.031	18.432	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.007	0.019	20.234	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.798	-0.912	22.867	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.025	-0.004	26.671	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.025	-0.011	28.696	0.010	0.010	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.834	0.909	23.206	0.351	0.351	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.043	-0.002	24.366	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.967	0.969	28.468	0.190	0.190	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.813	-0.888	32.050	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.862	-0.932	26.818	-0.293	-0.293	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.013	-0.006	29.044	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.033	0.000	31.938	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.793	0.881	31.344	0.205	0.205	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.001	0.021	28.906	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	HIS	0	0.014	-0.006	31.107	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.000	0.014	35.284	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.876	0.921	37.815	0.111	0.111	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.033	0.022	36.509	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.057	-0.062	35.984	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.049	0.029	35.963	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.779	-0.863	33.575	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	28	TRP	0	-0.001	-0.028	27.164	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.933	-0.973	31.258	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.083	-0.066	32.243	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.013	-0.003	27.058	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.048	-0.017	27.303	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.763	0.848	27.751	0.138	0.138	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.053	-0.010	27.129	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.836	-0.937	20.908	-0.391	-0.391	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.031	0.015	23.387	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.810	0.891	16.211	0.563	0.563	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.017	0.026	19.953	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.011	0.004	21.261	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.786	-0.884	20.677	-0.456	-0.456	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.039	-0.019	18.505	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	42	TYR	0	0.004	-0.024	20.281	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.008	0.001	23.547	0.015	0.015	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.809	0.896	18.990	0.545	0.545	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.060	-0.023	21.325	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.021	-0.005	22.713	0.018	0.018	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.033	0.030	25.564	0.021	0.021	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.102	-0.054	22.378	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.063	0.034	25.377	0.010	0.010	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.002	0.001	28.995	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.877	0.952	21.899	0.352	0.352	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.758	0.860	25.089	0.222	0.222	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.022	0.000	28.565	0.013	0.013	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.023	0.000	29.706	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.039	0.002	33.529	0.012	0.012	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.808	-0.882	35.562	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.741	-0.886	35.510	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.832	0.918	37.857	0.087	0.087	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.029	-0.048	38.050	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.763	0.874	32.588	0.162	0.162	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.067	-0.028	36.100	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.038	0.000	38.301	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.022	0.013	34.219	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.018	-0.008	34.728	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.006	-0.001	35.956	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.015	0.002	38.948	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.028	-0.019	34.297	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.763	-0.882	34.986	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.011	-0.014	37.576	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.030	0.004	38.434	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.053	0.010	40.514	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.015	-0.008	37.345	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.083	-0.046	33.777	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.029	0.004	37.624	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.022	0.009	34.669	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.024	0.000	38.415	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.001	-0.004	37.565	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.003	0.014	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.011	0.013	37.800	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.000	0.001	41.079	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.807	0.891	34.349	0.149	0.149	0.000	0.000	0.000	0.000
83	A	82	HIS	0	0.057	0.008	34.703	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.019	0.016	39.862	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.871	-0.929	42.474	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.827	0.930	34.849	0.154	0.154	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.061	0.042	41.112	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.034	-0.009	42.824	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.087	-0.048	42.133	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.051	-0.033	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.022	0.018	43.487	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.079	-0.045	45.053	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.015	-0.028	47.034	0.003	0.003	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.872	0.896	49.689	0.057	0.057	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.785	-0.881	51.439	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.740	-0.836	47.203	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.006	-0.011	44.854	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.014	-0.005	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.660	-0.810	48.654	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.001	-0.003	42.744	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.015	-0.010	45.156	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.901	-0.937	47.009	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.018	-0.006	45.217	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.032	-0.010	41.840	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.039	-0.028	44.294	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.066	-0.040	46.104	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.003	0.016	39.975	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.038	0.023	44.385	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.025	0.001	46.630	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	HIS	1	0.814	0.888	41.485	0.062	0.062	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.002	-0.005	45.175	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.025	0.020	46.987	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.027	-0.023	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.005	-0.004	42.436	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.027	0.013	45.515	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.004	0.004	48.458	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.028	-0.025	47.698	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.047	0.036	46.177	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.000	0.006	49.191	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.010	-0.024	52.774	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.955	-0.967	47.834	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.051	0.026	51.172	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.048	-0.026	53.630	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.831	-0.900	55.219	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.981	-0.980	51.235	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.961	-0.977	55.834	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.061	-0.018	58.561	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.073	-0.043	59.291	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.738	0.828	56.866	0.013	0.013	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.871	0.927	60.615	0.007	0.007	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.006	0.006	59.644	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.029	-0.009	58.917	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.016	-0.001	60.916	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.020	-0.024	63.323	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.003	0.012	60.262	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.794	-0.890	64.460	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.924	-0.965	66.270	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.791	0.867	64.551	0.024	0.024	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.821	0.874	61.861	0.019	0.019	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.041	-0.030	61.940	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.843	0.913	62.742	0.026	0.026	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.005	-0.003	59.955	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.835	0.913	56.677	0.021	0.021	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.032	0.020	57.919	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.819	-0.887	59.017	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.006	0.006	50.676	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.928	-0.973	54.212	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.070	-0.036	54.545	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.060	-0.029	53.435	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.847	0.905	50.273	0.042	0.042	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.016	0.021	50.002	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.121	-0.063	47.366	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	TRP	0	0.062	0.015	50.345	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	HIS	0	-0.006	-0.011	45.185	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.062	0.018	48.868	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	THR	0	-0.002	0.002	47.168	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	TRP	0	-0.010	0.000	48.001	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.783	-0.867	52.384	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.045	0.020	53.532	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.013	-0.012	52.601	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.027	0.003	54.992	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.799	-0.870	57.780	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.024	-0.013	55.778	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.867	-0.935	57.489	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.000	0.004	58.770	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.807	-0.884	60.729	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.003	0.003	54.075	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	PHE	0	-0.039	-0.028	55.003	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.854	-0.920	56.768	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.043	0.023	58.288	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.013	-0.005	48.500	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.008	0.010	54.030	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.783	-0.828	55.447	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.029	-0.020	50.483	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.026	-0.030	50.642	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.050	-0.050	51.693	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.001	0.015	54.415	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.045	0.016	49.973	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	TRP	0	-0.092	-0.040	47.396	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.811	0.872	53.222	0.041	0.041	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.032	-0.025	56.055	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.012	0.020	52.504	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.049	-0.040	50.523	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.068	-0.022	45.270	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.030	0.009	44.826	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.066	0.017	46.274	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.825	0.906	39.432	0.095	0.095	0.000	0.000	0.000	0.000
188	A	187	ILE	0	0.027	0.013	41.584	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.810	0.899	42.435	0.061	0.061	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.749	-0.875	41.590	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	190	PHE	0	0.007	-0.003	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	191	MET	0	0.006	0.014	38.567	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.010	-0.004	40.249	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.093	-0.045	35.977	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.014	0.012	35.399	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	195	PHE	0	0.016	0.005	35.412	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.819	-0.929	36.719	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.030	-0.024	31.906	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.056	0.049	31.460	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.028	-0.004	28.775	0.008	0.008	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.040	-0.010	30.729	0.009	0.009	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.012	0.002	33.989	0.011	0.011	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.014	0.011	29.502	0.005	0.005	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.026	0.029	33.645	0.008	0.008	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.026	-0.011	33.421	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	PRO	0	-0.012	-0.006	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.010	0.018	39.793	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.037	0.019	32.743	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.953	0.969	36.431	0.049	0.049	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.069	-0.029	37.804	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	HIS	1	0.876	0.920	39.782	0.068	0.068	0.000	0.000	0.000	0.000
212	A	211	ILE	0	0.069	0.038	33.701	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.901	0.964	37.929	0.051	0.051	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.042	-0.031	40.294	0.002	0.002	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.040	0.020	38.901	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.033	-0.019	35.936	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.900	0.957	40.042	0.053	0.053	0.000	0.000	0.000	0.000
218	A	217	TYR	0	-0.012	-0.004	43.466	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	GLY	0	0.009	0.010	42.105	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.046	-0.023	37.506	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	THR	0	-0.013	-0.026	33.838	0.003	0.003	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.030	-0.001	31.078	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.901	-0.928	29.578	-0.139	-0.139	0.000	0.000	0.000	0.000
224	A	223	GLU	-1	-0.769	-0.866	30.895	-0.116	-0.116	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.001	-0.002	33.118	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	MET	0	-0.024	-0.007	24.706	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.751	-0.878	28.514	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.016	0.007	30.034	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.009	-0.014	28.249	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.875	-0.913	25.050	-0.257	-0.257	0.000	0.000	0.000	0.000
231	A	230	ILE	0	0.002	0.002	27.251	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.000	0.007	30.006	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	232	SER	0	-0.043	-0.035	25.020	0.003	0.003	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.016	0.004	25.900	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.023	-0.018	27.189	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.019	0.012	26.738	0.010	0.010	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.044	-0.015	25.291	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.790	0.867	27.770	0.151	0.151	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.023	0.022	29.016	0.010	0.010	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.012	-0.009	26.531	0.007	0.007	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.784	-0.870	28.634	-0.157	-0.157	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.008	-0.001	31.816	0.008	0.008	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.012	0.001	31.221	0.008	0.008	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.019	0.019	29.944	0.005	0.005	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.059	0.018	31.599	0.005	0.005	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.016	-0.002	34.822	0.008	0.008	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.002	0.005	28.816	0.008	0.008	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.729	-0.809	32.744	-0.138	-0.138	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.019	-0.003	34.629	0.007	0.007	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.054	-0.033	35.351	0.007	0.007	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.031	0.022	31.009	0.006	0.006	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.944	0.969	35.617	0.091	0.091	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.917	0.960	38.631	0.080	0.080	0.000	0.000	0.000	0.000
254	A	253	SER	0	-0.058	-0.037	37.128	0.004	0.004	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.026	0.019	39.313	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.000	0.005	34.155	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.049	-0.027	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	257	ALA	0	-0.027	0.005	37.570	0.002	0.002	0.000	0.000	0.000	0.000

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