FMO DATABASE

FMODB ID: Z6QRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3125493.827394
FMO2-HF: Nuclear repulsion	3026159.342087
FMO2-HF: Total energy	-99334.485307
FMO2-MP2: Total energy	-99628.597838

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.
0.463	1.872	-0.004	-0.731	-0.674	0.003

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 : 0.049 / q_NPA : 0.022

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	0.010	0.009	3.854	-0.259	1.150	-0.004	-0.731	-0.674	0.003
4	A	3	GLN	0	0.002	0.000	6.506	0.518	0.518	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.004	0.004	8.924	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.038	0.017	12.336	0.074	0.074	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.049	0.013	14.901	0.046	0.046	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.051	0.035	18.463	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.011	0.011	20.325	0.018	0.018	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.757	-0.882	23.114	-0.197	-0.197	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.049	0.007	26.915	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.112	-0.045	28.890	0.012	0.012	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.853	0.895	23.533	0.328	0.328	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.037	0.008	24.550	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.952	0.966	28.659	0.178	0.178	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.817	-0.881	32.296	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.852	-0.928	26.978	-0.287	-0.287	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.002	0.000	29.382	0.003	0.003	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.051	-0.014	32.003	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.813	0.885	31.327	0.201	0.201	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.005	0.019	29.094	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	HIS	0	0.021	-0.002	31.632	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.021	0.027	35.679	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.853	0.906	38.039	0.114	0.114	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.031	0.029	36.450	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.036	-0.060	36.334	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.028	0.010	36.011	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.753	-0.845	33.668	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	28	TRP	0	-0.005	-0.012	27.591	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.911	-0.970	31.315	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.092	-0.065	32.406	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.010	-0.010	27.187	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.049	-0.021	27.493	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.760	0.844	28.217	0.140	0.140	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.064	-0.012	27.393	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.802	-0.910	21.022	-0.389	-0.389	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.009	0.007	23.544	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.793	0.874	16.327	0.519	0.519	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.017	0.015	20.480	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.017	0.010	21.733	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.800	-0.894	20.251	-0.461	-0.461	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.032	-0.019	18.807	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.013	-0.028	20.555	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.002	-0.002	23.893	0.010	0.010	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.813	0.909	19.767	0.503	0.503	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.032	-0.007	21.565	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.037	-0.001	23.108	0.017	0.017	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.034	0.031	26.192	0.022	0.022	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.100	-0.052	22.785	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.048	0.014	25.731	0.011	0.011	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.020	-0.025	29.352	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.847	0.944	22.006	0.365	0.365	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.754	0.866	25.666	0.236	0.236	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.032	-0.006	29.008	0.011	0.011	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.027	0.011	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.029	-0.002	33.919	0.012	0.012	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.784	-0.880	36.260	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.720	-0.856	35.612	-0.169	-0.169	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.799	0.908	38.021	0.093	0.093	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.015	-0.030	38.258	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.699	0.812	33.021	0.168	0.168	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.033	-0.012	36.283	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.032	-0.006	38.455	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.016	0.008	34.387	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	ALA	0	0.008	0.001	34.964	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.025	-0.009	36.112	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.002	-0.012	39.287	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.018	-0.009	34.594	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.768	-0.887	35.166	-0.152	-0.152	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.015	-0.022	37.726	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.029	0.007	38.953	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.042	0.005	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.013	-0.011	37.898	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.073	-0.039	34.234	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.010	0.007	38.174	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.012	0.009	34.920	0.004	0.004	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.029	0.000	38.772	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.011	-0.004	37.852	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.006	0.014	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.004	0.002	38.066	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.014	0.003	41.400	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.800	0.891	34.735	0.156	0.156	0.000	0.000	0.000	0.000
83	A	82	HIS	0	0.006	-0.013	35.045	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.025	0.022	40.123	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.865	-0.926	42.730	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.808	0.922	34.733	0.161	0.161	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.060	0.035	41.285	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.037	-0.014	43.027	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.094	-0.055	42.415	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.027	-0.016	37.982	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.032	0.020	43.679	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.056	-0.022	45.564	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.021	-0.033	47.517	0.003	0.003	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.865	0.895	49.989	0.061	0.061	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.775	-0.874	51.757	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.734	-0.835	47.332	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.009	-0.005	45.414	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.008	-0.003	48.045	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.669	-0.823	48.896	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.009	-0.011	42.991	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.013	-0.004	45.495	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.883	-0.932	47.479	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.028	-0.016	45.183	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.019	-0.002	42.080	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.031	-0.024	44.564	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.083	-0.053	46.353	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.007	0.005	40.701	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.026	0.017	44.990	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.014	0.011	47.227	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	HIS	1	0.815	0.890	42.071	0.078	0.078	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.002	0.007	45.477	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.037	0.015	47.139	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.023	-0.023	46.257	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.001	0.012	42.997	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.030	0.009	46.259	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	VAL	0	0.013	0.010	49.008	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.035	-0.025	47.960	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.062	0.037	46.495	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.020	0.000	49.674	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.021	-0.016	53.232	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.965	-0.973	48.326	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.058	0.020	51.380	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.052	-0.025	53.942	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.820	-0.886	55.799	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.980	-0.978	51.973	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.959	-0.980	56.330	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.043	-0.011	59.043	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.074	-0.036	59.698	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.712	0.824	57.227	0.025	0.025	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.880	0.918	61.386	0.016	0.016	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.003	0.004	59.734	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.016	-0.004	59.256	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.019	0.000	61.196	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.025	-0.032	63.585	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.002	0.015	60.219	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.786	-0.881	64.591	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.922	-0.964	66.331	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.756	0.836	65.004	0.031	0.031	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.810	0.872	62.198	0.027	0.027	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.039	-0.035	61.962	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.822	0.898	62.677	0.033	0.033	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.010	-0.003	60.117	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.840	0.917	56.687	0.031	0.031	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.041	0.022	57.989	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.817	-0.881	59.220	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.013	-0.003	50.725	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.917	-0.982	54.248	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.072	-0.046	54.577	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.069	-0.034	53.753	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.836	0.917	50.537	0.052	0.052	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.000	0.013	49.918	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.104	-0.051	47.454	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	TRP	0	0.058	0.021	50.360	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	HIS	0	0.005	-0.009	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.048	0.016	49.090	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	THR	0	-0.001	-0.007	47.325	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	TRP	0	-0.022	-0.004	48.071	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.786	-0.869	52.629	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.066	0.021	53.860	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.026	-0.017	52.860	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.023	-0.002	55.324	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.801	-0.869	58.064	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.026	-0.007	56.323	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.856	-0.927	58.080	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.012	0.002	59.053	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.798	-0.867	61.147	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.001	-0.002	54.600	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	PHE	0	-0.036	-0.021	55.109	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.821	-0.892	57.132	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.019	0.006	58.656	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.021	0.002	48.765	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.017	0.015	54.301	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.780	-0.824	55.875	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.009	-0.003	50.994	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.039	-0.046	50.786	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.036	-0.046	51.769	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.003	0.016	54.454	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.062	0.019	49.981	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	TRP	0	-0.071	-0.040	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.771	0.848	53.256	0.049	0.049	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.039	-0.026	55.888	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.004	0.029	52.513	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.058	-0.041	50.729	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.056	-0.010	45.447	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.035	0.006	45.405	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.040	0.008	46.319	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.791	0.890	39.554	0.106	0.106	0.000	0.000	0.000	0.000
188	A	187	ILE	0	0.024	0.017	41.960	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.815	0.900	42.754	0.069	0.069	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.743	-0.875	41.830	-0.081	-0.081	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.008	-0.009	38.018	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	MET	0	0.011	0.017	38.743	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.009	0.000	40.386	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.092	-0.051	36.136	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	ALA	0	-0.003	0.002	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	195	PHE	0	0.023	0.017	35.835	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.813	-0.933	37.183	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.038	-0.026	32.246	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.044	0.043	32.132	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.018	-0.004	29.561	0.008	0.008	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.032	-0.005	31.431	0.008	0.008	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.005	0.005	34.735	0.012	0.012	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.005	0.004	30.299	0.005	0.005	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.054	0.049	34.351	0.006	0.006	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.020	-0.016	33.561	0.002	0.002	0.000	0.000	0.000	0.000
206	A	205	PRO	0	-0.029	-0.016	36.304	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.017	0.028	39.961	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.015	0.006	33.031	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.949	0.970	36.107	0.075	0.075	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.045	-0.013	37.906	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	HIS	1	0.856	0.922	39.520	0.086	0.086	0.000	0.000	0.000	0.000
212	A	211	ILE	0	0.050	0.025	33.869	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.907	0.969	38.047	0.068	0.068	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.020	-0.028	40.596	0.003	0.003	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.040	0.021	39.191	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.031	-0.015	36.286	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.903	0.953	40.392	0.067	0.067	0.000	0.000	0.000	0.000
218	A	217	TYR	0	-0.014	-0.001	43.768	0.004	0.004	0.000	0.000	0.000	0.000
219	A	218	GLY	0	0.024	0.018	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.026	-0.013	37.778	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	THR	0	-0.029	-0.040	34.032	0.003	0.003	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.033	0.007	31.012	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.883	-0.919	29.862	-0.160	-0.160	0.000	0.000	0.000	0.000
224	A	223	GLU	-1	-0.756	-0.868	30.948	-0.130	-0.130	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.002	-0.006	33.110	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	MET	0	-0.037	-0.006	24.994	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.742	-0.861	28.662	-0.198	-0.198	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.002	-0.002	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.001	-0.012	28.492	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.847	-0.899	25.165	-0.280	-0.280	0.000	0.000	0.000	0.000
231	A	230	ILE	0	-0.004	-0.001	27.481	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.006	0.003	30.433	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	SER	0	-0.036	-0.022	25.416	0.002	0.002	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.039	-0.007	26.730	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.017	-0.019	27.867	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.023	0.015	27.160	0.009	0.009	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.053	-0.021	25.769	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.791	0.869	28.134	0.168	0.168	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.011	0.019	29.813	0.011	0.011	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.005	-0.003	26.770	0.006	0.006	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.763	-0.861	28.858	-0.165	-0.165	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.005	0.003	32.001	0.008	0.008	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.018	0.006	31.398	0.009	0.009	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.015	0.012	30.277	0.007	0.007	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.056	0.012	31.894	0.006	0.006	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.029	-0.008	35.009	0.009	0.009	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.020	0.020	28.898	0.009	0.009	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.727	-0.805	33.029	-0.135	-0.135	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.010	-0.003	34.876	0.008	0.008	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.043	-0.028	35.194	0.008	0.008	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.021	0.025	31.085	0.007	0.007	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.949	0.967	35.653	0.088	0.088	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.902	0.959	38.843	0.083	0.083	0.000	0.000	0.000	0.000
254	A	253	SER	0	-0.044	-0.036	37.116	0.004	0.004	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.027	0.018	39.514	0.004	0.004	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.012	-0.002	34.163	0.001	0.001	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.025	-0.009	35.328	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	257	ALA	0	-0.047	-0.011	37.537	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)