FMO DATABASE

FMODB ID: VQ8V1

Calculation Name: 2CMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CMG

Chain ID: A

ChEMBL ID:

UniProt ID: O25503

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	OptH
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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3825514.666731
FMO2-HF: Nuclear repulsion	3718877.360751
FMO2-HF: Total energy	-106637.30598
FMO2-MP2: Total energy	-106949.705632

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:MET)

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

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.
-3.035	-5.246	14.068	-3.53	-8.327	-0.012

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

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 : -0.009

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	ILE	0	-0.002	0.015	3.803	-0.469	1.535	-0.032	-1.017	-0.955	0.002
4	A	4	THR	0	-0.001	0.004	6.882	-0.032	-0.032	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.037	0.000	10.035	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.899	-0.950	13.705	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.069	-0.021	16.688	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.028	0.012	19.689	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.103	0.053	19.533	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.067	-0.049	19.886	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.023	-0.002	17.966	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.939	0.974	13.102	-0.143	-0.143	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.864	0.935	13.626	0.343	0.343	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.932	8.452	0.112	0.112	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.005	0.015	8.674	0.128	0.128	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.010	0.001	3.379	-0.445	-0.206	0.004	-0.060	-0.182	0.000
17	A	17	ILE	0	-0.072	-0.027	2.004	1.989	-0.185	6.840	-1.410	-3.256	-0.006
18	A	18	GLU	-1	-0.840	-0.925	3.072	-7.836	-6.448	0.131	-0.829	-0.689	-0.007
19	A	19	ALA	0	0.002	-0.028	2.007	-1.857	-2.791	7.145	-3.674	-2.538	0.001
20	A	20	LYS	1	0.869	0.950	3.003	2.378	-0.582	-0.018	3.472	-0.495	-0.002
21	A	21	LEU	0	-0.066	-0.054	5.119	-0.001	0.057	-0.001	-0.001	-0.056	0.000
22	A	22	LEU	0	0.012	0.004	8.586	0.095	0.095	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.847	-0.925	10.166	0.394	0.394	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.006	0.021	12.150	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.896	0.934	11.914	-0.388	-0.388	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.056	-0.059	18.073	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.920	-0.972	21.550	0.095	0.095	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.027	-0.008	23.808	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.026	0.009	20.257	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.009	0.008	13.351	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.003	-0.008	14.292	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.890	-0.945	9.100	0.429	0.429	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.011	0.001	9.916	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.043	0.028	4.208	-0.163	0.005	-0.001	-0.011	-0.156	0.000
35	A	35	LYS	1	0.953	0.997	6.191	1.528	1.528	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.004	-0.007	6.842	-0.590	-0.590	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.892	0.923	9.043	1.938	1.938	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.867	-0.920	10.985	-0.816	-0.816	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.039	-0.043	12.228	0.185	0.185	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.021	0.033	13.234	0.114	0.114	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.937	-0.998	10.571	-0.830	-0.830	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.038	-0.018	9.986	0.106	0.106	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.005	0.009	10.464	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.014	-0.007	9.796	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.018	0.017	12.944	0.069	0.069	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.027	-0.015	16.202	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.875	0.921	9.734	0.057	0.057	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.020	0.008	15.466	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.024	-0.020	11.520	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	0.000	14.857	0.035	0.035	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.011	-0.002	13.455	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.963	1.003	15.092	0.521	0.521	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.028	-0.017	16.629	0.064	0.064	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.011	-0.020	17.504	0.036	0.036	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.014	0.024	18.778	0.035	0.035	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.017	0.007	21.779	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.018	-0.005	22.336	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.782	-0.866	24.108	-0.172	-0.172	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.019	-0.001	25.447	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.752	-0.852	27.442	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.051	-0.017	29.362	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.013	-0.006	28.101	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.023	0.002	31.266	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.013	-0.005	32.676	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.029	0.035	34.727	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.037	-0.026	36.379	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.006	0.006	37.400	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.041	-0.009	38.952	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.037	0.011	40.501	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.847	0.922	42.849	0.060	0.060	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.960	0.988	44.521	0.056	0.056	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.905	-0.971	45.798	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.028	0.022	39.177	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.835	0.930	42.586	0.061	0.061	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.836	-0.913	41.498	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.003	0.005	35.645	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.015	0.022	35.567	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.028	-0.005	29.883	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.008	-0.001	31.489	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.810	-0.927	28.750	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.034	0.005	25.159	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.003	-0.016	21.948	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.838	-0.937	23.626	-0.194	-0.194	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.033	0.019	23.934	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.806	-0.901	23.179	-0.220	-0.220	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.008	0.010	26.173	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.016	0.001	28.713	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.025	0.003	28.511	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.005	-0.014	28.354	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.031	0.015	31.808	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.013	0.000	32.719	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.783	0.915	31.957	0.154	0.154	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.003	-0.015	36.332	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.931	-0.958	39.625	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.059	-0.070	38.389	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.021	0.010	39.323	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.048	-0.026	33.353	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.708	-0.842	36.088	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.065	-0.041	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.016	0.003	32.311	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.043	-0.043	25.936	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.029	0.020	29.217	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.831	-0.875	23.604	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.824	-0.950	24.702	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.911	0.967	20.422	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.009	19.087	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.012	0.010	20.111	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.852	-0.950	22.128	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.058	-0.030	17.128	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.073	-0.042	16.960	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.003	0.002	19.111	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.012	0.004	17.079	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.041	-0.018	14.031	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.026	0.006	17.612	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.021	-0.012	20.586	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	HIS	1	0.842	0.910	22.891	0.214	0.214	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.057	0.033	23.130	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.025	0.000	23.974	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.925	-0.964	27.711	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.040	0.000	28.209	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.859	0.941	26.143	0.107	0.107	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.038	-0.028	30.433	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.008	0.033	33.310	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.977	0.974	35.319	0.076	0.076	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.043	-0.020	38.043	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.000	0.000	29.908	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.006	0.031	35.515	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.031	-0.011	29.070	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.071	0.037	32.861	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.938	0.973	30.470	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.022	-0.029	32.612	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.037	0.002	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.013	-0.016	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.928	-0.944	37.551	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.040	-0.017	37.021	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.931	-0.947	41.010	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.025	-0.032	44.186	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.861	0.952	41.794	0.044	0.044	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.908	0.958	44.601	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.017	-0.056	40.123	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.855	-0.930	42.424	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.004	-0.017	37.293	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.034	0.039	36.221	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.006	-0.010	31.701	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	-0.007	31.406	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.066	-0.029	26.462	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.013	0.007	26.286	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.915	-0.950	28.081	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.062	-0.024	30.166	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.810	-0.894	33.227	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.044	-0.021	35.270	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.010	0.011	37.912	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.837	0.922	33.003	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.029	-0.018	37.077	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.924	-0.964	39.014	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.028	0.007	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.006	-0.001	35.636	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.995	1.013	40.241	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.827	0.915	43.009	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.010	0.001	41.578	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.058	0.011	41.361	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.882	0.937	44.226	0.049	0.049	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.864	-0.930	47.179	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.940	-0.989	48.196	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.008	0.019	44.457	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.026	-0.024	39.416	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.008	-0.016	35.698	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.002	0.012	32.842	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.012	-0.003	32.361	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.015	0.000	26.338	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.028	0.014	28.949	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.914	0.967	24.701	0.027	0.027	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.047	0.020	25.918	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.011	-0.008	27.949	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.054	-0.011	27.222	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.023	-0.013	23.943	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.882	-0.935	26.264	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.043	0.016	29.541	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.034	0.023	33.093	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.014	0.010	29.604	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.032	0.019	31.667	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.002	0.002	33.548	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.033	-0.015	34.747	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.021	0.018	33.407	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.014	-0.010	35.546	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.946	0.987	38.392	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.070	-0.048	36.487	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.005	0.015	36.582	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.047	0.027	40.309	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.080	-0.042	43.534	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.006	-0.001	43.319	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.005	0.022	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.076	-0.051	45.241	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.007	-0.009	42.873	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.039	0.020	40.492	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.014	-0.006	39.563	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.029	0.028	34.943	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.015	0.008	31.597	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.004	-0.008	29.206	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.052	0.022	26.766	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.027	0.014	27.772	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.031	0.005	26.810	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.927	0.984	20.518	0.252	0.252	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.003	0.000	20.857	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.042	-0.014	17.073	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.042	-0.039	19.149	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.012	0.028	21.142	0.017	0.017	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.870	0.926	22.998	0.181	0.181	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.009	0.010	24.982	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.074	-0.068	25.869	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.003	-0.004	31.399	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.016	-0.019	35.027	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.020	0.000	37.773	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.016	-0.027	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.023	0.007	43.937	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.882	0.929	46.935	0.049	0.049	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.013	0.006	44.126	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	HIS	0	0.024	0.036	44.946	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.047	0.037	40.346	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	-0.003	41.266	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.931	0.937	44.015	0.046	0.046	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.847	-0.894	45.967	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.037	0.002	41.017	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.049	-0.016	44.267	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.085	0.023	43.582	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.011	0.011	44.173	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.831	0.918	42.297	0.070	0.070	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.033	0.017	39.038	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-1.000	-1.003	39.898	-0.094	-0.094	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.026	0.002	41.877	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.057	-0.020	36.038	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.028	0.008	37.755	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.006	-0.010	33.194	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.108	-0.037	31.711	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.912	0.928	24.234	0.270	0.270	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.102	-0.072	28.130	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.009	-0.024	30.390	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.062	0.039	33.190	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.762	-0.883	36.770	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.884	-0.929	37.423	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.072	-0.046	31.905	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.048	-0.039	35.116	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.864	0.897	37.079	0.083	0.083	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.009	0.002	35.539	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.002	0.007	33.678	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.004	-0.010	34.633	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.048	0.001	36.749	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.005	-0.014	35.776	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.029	0.012	35.118	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LYS	1	1.047	0.994	37.807	0.041	0.041	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.001	-0.015	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.024	0.008	33.840	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.006	0.005	38.443	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.957	-0.979	41.543	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.044	0.023	38.657	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.037	-0.022	34.964	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.926	0.970	41.145	0.023	0.023	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.915	-0.940	44.771	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.108	-0.083	41.353	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.001	0.022	39.758	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.817	0.960	43.062	0.031	0.031	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.047	0.005	44.468	-0.004	-0.004	0.000	0.000	0.000	0.000

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