FMO DATABASE

FMODB ID: K9493

Calculation Name: 2EJ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KYB3

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3084793.987069
FMO2-HF: Nuclear repulsion	2988113.690467
FMO2-HF: Total energy	-96680.296602
FMO2-MP2: Total energy	-96960.996834

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:MET)

Summations of interaction energy for fragment #1(A:3: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.
-8.349	-5.518	0.141	-1.492	-1.48	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.005

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].
3	A	5	GLU	-1	-0.857	-0.933	3.206	-7.243	-4.412	0.141	-1.492	-1.480
4	A	6	THR	0	-0.078	-0.058	5.553	1.012	1.012	0.000	0.000	0.000
5	A	7	ILE	0	-0.023	-0.014	6.742	0.509	0.509	0.000	0.000	0.000
6	A	8	ARG	1	0.943	0.975	5.478	-0.382	-0.382	0.000	0.000	0.000
7	A	9	TYR	0	0.004	-0.004	5.573	-0.140	-0.140	0.000	0.000	0.000
8	A	10	GLU	-1	-0.913	-0.956	6.545	1.666	1.666	0.000	0.000	0.000
9	A	11	VAL	0	-0.001	0.001	9.155	-0.312	-0.312	0.000	0.000	0.000
10	A	12	LYS	1	0.911	0.963	12.291	-0.422	-0.422	0.000	0.000	0.000
11	A	13	GLY	0	0.043	0.029	14.850	-0.085	-0.085	0.000	0.000	0.000
12	A	14	GLN	0	0.031	0.001	16.806	0.010	0.010	0.000	0.000	0.000
13	A	15	VAL	0	0.021	0.016	16.246	-0.034	-0.034	0.000	0.000	0.000
14	A	16	ALA	0	-0.014	0.003	12.589	0.101	0.101	0.000	0.000	0.000
15	A	17	TRP	0	0.039	0.017	12.015	-0.163	-0.163	0.000	0.000	0.000
16	A	18	LEU	0	-0.011	-0.019	10.467	0.141	0.141	0.000	0.000	0.000
17	A	19	THR	0	-0.045	-0.031	9.996	-0.065	-0.065	0.000	0.000	0.000
18	A	20	LEU	0	0.011	-0.007	9.962	-0.154	-0.154	0.000	0.000	0.000
19	A	21	ASN	0	-0.030	-0.032	7.637	0.265	0.265	0.000	0.000	0.000
20	A	22	ARG	1	0.892	0.947	10.635	0.571	0.571	0.000	0.000	0.000
21	A	23	PRO	0	0.018	0.022	12.680	0.095	0.095	0.000	0.000	0.000
22	A	24	ASP	-1	-0.913	-0.959	15.706	-0.513	-0.513	0.000	0.000	0.000
23	A	25	GLN	0	-0.019	-0.009	15.693	-0.009	-0.009	0.000	0.000	0.000
24	A	26	LEU	0	-0.039	-0.026	18.702	0.026	0.026	0.000	0.000	0.000
25	A	27	ASN	0	-0.053	-0.047	14.849	-0.025	-0.025	0.000	0.000	0.000
26	A	28	ALA	0	0.030	0.042	16.282	0.012	0.012	0.000	0.000	0.000
27	A	29	PHE	0	0.010	-0.022	15.898	-0.089	-0.089	0.000	0.000	0.000
28	A	30	THR	0	0.053	0.013	13.989	0.015	0.015	0.000	0.000	0.000
29	A	31	GLU	-1	-0.898	-0.961	15.352	-0.620	-0.620	0.000	0.000	0.000
30	A	32	GLN	0	-0.036	-0.034	8.042	0.492	0.492	0.000	0.000	0.000
31	A	33	MET	0	0.040	0.054	11.168	-0.081	-0.081	0.000	0.000	0.000
32	A	34	ASN	0	-0.009	-0.019	12.414	0.086	0.086	0.000	0.000	0.000
33	A	35	ALA	0	0.035	0.017	12.097	0.107	0.107	0.000	0.000	0.000
34	A	36	GLU	-1	-0.778	-0.862	6.842	-3.092	-3.092	0.000	0.000	0.000
35	A	37	VAL	0	0.032	0.014	10.009	0.279	0.279	0.000	0.000	0.000
36	A	38	THR	0	-0.015	-0.006	12.291	0.181	0.181	0.000	0.000	0.000
37	A	39	LYS	1	0.925	0.963	6.656	-0.378	-0.378	0.000	0.000	0.000
38	A	40	ALA	0	0.035	0.030	9.295	0.220	0.220	0.000	0.000	0.000
39	A	41	LEU	0	-0.008	-0.003	10.796	0.148	0.148	0.000	0.000	0.000
40	A	42	LYS	1	0.936	0.969	14.155	0.053	0.053	0.000	0.000	0.000
41	A	43	GLN	0	0.018	0.029	7.456	-0.261	-0.261	0.000	0.000	0.000
42	A	44	ALA	0	0.023	0.001	12.818	0.035	0.035	0.000	0.000	0.000
43	A	45	GLY	0	0.009	0.001	14.805	-0.018	-0.018	0.000	0.000	0.000
44	A	46	ALA	0	-0.048	-0.016	15.709	-0.027	-0.027	0.000	0.000	0.000
45	A	47	ASP	-1	-0.842	-0.923	13.695	0.899	0.899	0.000	0.000	0.000
46	A	48	PRO	0	-0.048	-0.029	16.513	-0.059	-0.059	0.000	0.000	0.000
47	A	49	ASN	0	-0.012	-0.007	15.049	-0.127	-0.127	0.000	0.000	0.000
48	A	50	VAL	0	-0.042	0.005	14.474	-0.014	-0.014	0.000	0.000	0.000
49	A	51	ARG	1	0.810	0.885	17.537	-0.336	-0.336	0.000	0.000	0.000
50	A	52	CYS	0	-0.037	-0.005	19.009	-0.059	-0.059	0.000	0.000	0.000
51	A	53	VAL	0	-0.012	0.001	14.910	0.072	0.072	0.000	0.000	0.000
52	A	54	VAL	0	-0.012	0.003	15.770	-0.051	-0.051	0.000	0.000	0.000
53	A	55	ILE	0	0.022	0.014	14.838	0.027	0.027	0.000	0.000	0.000
54	A	56	THR	0	-0.030	-0.018	14.615	-0.008	-0.008	0.000	0.000	0.000
55	A	57	GLY	0	0.026	0.025	14.593	-0.038	-0.038	0.000	0.000	0.000
56	A	58	ALA	0	0.011	0.013	12.669	0.047	0.047	0.000	0.000	0.000
57	A	59	GLY	0	0.020	0.019	14.795	-0.029	-0.029	0.000	0.000	0.000
58	A	60	ARG	1	0.954	0.959	17.924	0.232	0.232	0.000	0.000	0.000
59	A	61	ALA	0	0.018	0.005	20.017	0.030	0.030	0.000	0.000	0.000
60	A	62	PHE	0	-0.033	0.006	18.703	-0.015	-0.015	0.000	0.000	0.000
61	A	63	CYS	0	0.001	-0.010	17.800	-0.026	-0.026	0.000	0.000	0.000
62	A	64	ALA	0	0.010	0.003	19.633	0.039	0.039	0.000	0.000	0.000
63	A	65	GLY	0	0.003	0.003	20.869	0.017	0.017	0.000	0.000	0.000
64	A	66	GLU	-1	-0.767	-0.830	20.482	-0.439	-0.439	0.000	0.000	0.000
65	A	67	ASP	-1	-0.863	-0.935	19.088	-0.495	-0.495	0.000	0.000	0.000
66	A	68	LEU	0	-0.010	0.003	21.216	0.016	0.016	0.000	0.000	0.000
67	A	76	ASP	-1	-0.846	-0.929	28.191	-0.171	-0.171	0.000	0.000	0.000
68	A	77	HIS	0	0.064	0.008	27.831	-0.010	-0.010	0.000	0.000	0.000
69	A	78	GLY	0	0.000	0.008	27.843	-0.003	-0.003	0.000	0.000	0.000
70	A	79	ASP	-1	-0.885	-0.949	26.200	-0.187	-0.187	0.000	0.000	0.000
71	A	80	VAL	0	0.013	0.031	22.764	-0.019	-0.019	0.000	0.000	0.000
72	A	81	LEU	0	-0.021	-0.009	23.080	-0.013	-0.013	0.000	0.000	0.000
73	A	82	ARG	1	0.885	0.935	23.988	0.151	0.151	0.000	0.000	0.000
74	A	83	SER	0	-0.041	-0.045	21.625	-0.002	-0.002	0.000	0.000	0.000
75	A	84	ARG	1	0.800	0.896	18.368	0.422	0.422	0.000	0.000	0.000
76	A	85	TYR	0	-0.036	-0.059	18.988	0.006	0.006	0.000	0.000	0.000
77	A	86	ALA	0	-0.024	-0.003	21.259	0.027	0.027	0.000	0.000	0.000
78	A	87	PRO	0	-0.024	-0.016	18.377	0.039	0.039	0.000	0.000	0.000
79	A	88	MET	0	0.020	0.043	16.199	0.016	0.016	0.000	0.000	0.000
80	A	89	MET	0	-0.004	-0.003	18.453	0.034	0.034	0.000	0.000	0.000
81	A	90	LYS	1	0.954	0.983	21.761	0.103	0.103	0.000	0.000	0.000
82	A	91	ALA	0	-0.010	0.007	17.553	0.031	0.031	0.000	0.000	0.000
83	A	92	LEU	0	0.001	-0.007	18.934	0.038	0.038	0.000	0.000	0.000
84	A	93	HIS	0	0.012	0.010	20.432	0.020	0.020	0.000	0.000	0.000
85	A	94	HIS	0	-0.083	-0.069	22.719	0.010	0.010	0.000	0.000	0.000
86	A	95	LEU	0	-0.032	0.018	17.761	0.029	0.029	0.000	0.000	0.000
87	A	96	GLU	-1	-0.833	-0.913	21.611	0.106	0.106	0.000	0.000	0.000
88	A	97	LYS	1	0.772	0.869	18.542	-0.396	-0.396	0.000	0.000	0.000
89	A	98	PRO	0	0.004	0.018	22.218	-0.023	-0.023	0.000	0.000	0.000
90	A	99	VAL	0	0.011	-0.013	18.534	0.035	0.035	0.000	0.000	0.000
91	A	100	VAL	0	-0.005	-0.005	20.102	-0.026	-0.026	0.000	0.000	0.000
92	A	101	ALA	0	0.026	0.004	19.506	0.005	0.005	0.000	0.000	0.000
93	A	102	ALA	0	0.014	0.006	18.933	0.003	0.003	0.000	0.000	0.000
94	A	103	VAL	0	0.006	-0.003	19.929	-0.024	-0.024	0.000	0.000	0.000
95	A	104	ASN	0	0.100	0.036	18.735	0.014	0.014	0.000	0.000	0.000
96	A	105	GLY	0	0.014	-0.005	21.982	0.000	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.043	-0.011	23.763	0.007	0.007	0.000	0.000	0.000
98	A	107	ALA	0	0.044	0.037	22.773	-0.022	-0.022	0.000	0.000	0.000
99	A	108	ALA	0	-0.002	-0.003	23.861	0.020	0.020	0.000	0.000	0.000
100	A	109	GLY	0	0.062	0.046	24.336	-0.020	-0.020	0.000	0.000	0.000
101	A	110	ALA	0	0.065	0.005	22.345	0.014	0.014	0.000	0.000	0.000
102	A	111	GLY	0	0.029	0.008	21.001	0.001	0.001	0.000	0.000	0.000
103	A	112	MET	0	-0.070	0.035	21.987	0.024	0.024	0.000	0.000	0.000
104	A	113	SER	0	-0.023	-0.026	24.088	0.019	0.019	0.000	0.000	0.000
105	A	114	LEU	0	-0.001	0.009	17.278	0.018	0.018	0.000	0.000	0.000
106	A	115	ALA	0	0.013	0.005	21.786	0.027	0.027	0.000	0.000	0.000
107	A	116	LEU	0	-0.062	-0.026	23.247	0.024	0.024	0.000	0.000	0.000
108	A	117	ALA	0	0.009	0.016	22.961	0.012	0.012	0.000	0.000	0.000
109	A	118	CYS	0	-0.108	-0.026	20.903	0.020	0.020	0.000	0.000	0.000
110	A	119	ASP	-1	-0.744	-0.843	23.380	0.085	0.085	0.000	0.000	0.000
111	A	120	PHE	0	-0.035	-0.027	24.560	-0.001	-0.001	0.000	0.000	0.000
112	A	121	ARG	1	0.873	0.936	24.184	0.008	0.008	0.000	0.000	0.000
113	A	122	LEU	0	-0.037	-0.008	23.172	0.002	0.002	0.000	0.000	0.000
114	A	123	LEU	0	0.018	0.005	24.471	-0.009	-0.009	0.000	0.000	0.000
115	A	124	SER	0	0.049	0.042	24.845	0.004	0.004	0.000	0.000	0.000
116	A	125	GLU	-1	-0.833	-0.924	26.623	-0.036	-0.036	0.000	0.000	0.000
117	A	126	LYS	1	0.840	0.923	22.907	0.110	0.110	0.000	0.000	0.000
118	A	127	ALA	0	-0.093	-0.030	25.567	-0.016	-0.016	0.000	0.000	0.000
119	A	128	SER	0	-0.040	-0.028	26.901	0.001	0.001	0.000	0.000	0.000
120	A	129	PHE	0	0.025	0.012	25.313	-0.011	-0.011	0.000	0.000	0.000
121	A	130	ALA	0	0.031	0.001	28.178	0.006	0.006	0.000	0.000	0.000
122	A	131	PRO	0	0.041	-0.029	29.001	-0.015	-0.015	0.000	0.000	0.000
123	A	132	ALA	0	-0.011	-0.023	29.302	0.004	0.004	0.000	0.000	0.000
124	A	133	PHE	0	-0.004	0.016	27.001	0.000	0.000	0.000	0.000	0.000
125	A	134	ILE	0	0.048	0.039	31.452	-0.005	-0.005	0.000	0.000	0.000
126	A	135	HIS	0	-0.055	-0.026	33.645	0.000	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.055	-0.019	30.647	-0.003	-0.003	0.000	0.000	0.000
128	A	137	GLY	0	-0.009	-0.002	34.100	-0.004	-0.004	0.000	0.000	0.000
129	A	138	LEU	0	-0.041	-0.009	30.009	0.001	0.001	0.000	0.000	0.000
130	A	139	VAL	0	-0.009	-0.011	32.189	0.009	0.009	0.000	0.000	0.000
131	A	140	PRO	0	-0.002	-0.023	30.295	-0.010	-0.010	0.000	0.000	0.000
132	A	141	ASP	-1	-0.852	-0.925	26.642	-0.178	-0.178	0.000	0.000	0.000
133	A	142	ALA	0	0.029	0.001	23.341	0.001	0.001	0.000	0.000	0.000
134	A	143	GLY	0	0.034	0.006	25.298	0.010	0.010	0.000	0.000	0.000
135	A	144	HIS	0	0.024	0.016	27.720	0.013	0.013	0.000	0.000	0.000
136	A	145	LEU	0	-0.002	-0.021	29.246	0.010	0.010	0.000	0.000	0.000
137	A	146	TYR	0	-0.026	0.008	30.463	0.004	0.004	0.000	0.000	0.000
138	A	147	TYR	0	0.042	-0.007	26.219	0.002	0.002	0.000	0.000	0.000
139	A	148	LEU	0	0.016	0.023	30.934	0.007	0.007	0.000	0.000	0.000
140	A	149	PRO	0	-0.027	-0.015	32.866	0.005	0.005	0.000	0.000	0.000
141	A	150	ARG	1	0.881	0.953	33.486	0.019	0.019	0.000	0.000	0.000
142	A	151	LEU	0	-0.020	0.006	29.849	0.006	0.006	0.000	0.000	0.000
143	A	152	VAL	0	-0.005	0.001	34.564	0.002	0.002	0.000	0.000	0.000
144	A	153	GLY	0	0.031	0.028	37.205	0.000	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.940	0.945	39.163	0.034	0.034	0.000	0.000	0.000
146	A	155	ALA	0	0.020	0.008	40.710	-0.004	-0.004	0.000	0.000	0.000
147	A	156	LYS	1	1.026	1.018	38.077	0.041	0.041	0.000	0.000	0.000
148	A	157	ALA	0	0.020	0.010	36.197	-0.005	-0.005	0.000	0.000	0.000
149	A	158	LEU	0	-0.022	-0.010	36.942	-0.007	-0.007	0.000	0.000	0.000
150	A	159	GLU	-1	-0.896	-0.948	39.386	-0.054	-0.054	0.000	0.000	0.000
151	A	160	LEU	0	-0.008	-0.006	33.846	-0.005	-0.005	0.000	0.000	0.000
152	A	161	ALA	0	-0.032	-0.025	34.837	-0.008	-0.008	0.000	0.000	0.000
153	A	162	VAL	0	-0.058	-0.026	35.853	-0.006	-0.006	0.000	0.000	0.000
154	A	163	LEU	0	0.032	0.002	39.064	-0.003	-0.003	0.000	0.000	0.000
155	A	164	GLY	0	0.018	0.017	35.176	-0.004	-0.004	0.000	0.000	0.000
156	A	165	GLU	-1	-0.960	-0.965	35.112	-0.077	-0.077	0.000	0.000	0.000
157	A	166	LYS	1	0.879	0.929	29.888	0.124	0.124	0.000	0.000	0.000
158	A	167	VAL	0	0.023	0.027	32.087	0.005	0.005	0.000	0.000	0.000
159	A	168	THR	0	-0.007	-0.027	31.936	-0.005	-0.005	0.000	0.000	0.000
160	A	169	ALA	0	0.035	0.016	30.137	0.003	0.003	0.000	0.000	0.000
161	A	170	GLU	-1	-0.895	-0.959	31.655	-0.012	-0.012	0.000	0.000	0.000
162	A	171	GLU	-1	-0.851	-0.913	35.164	-0.053	-0.053	0.000	0.000	0.000
163	A	172	ALA	0	-0.016	-0.020	31.405	0.002	0.002	0.000	0.000	0.000
164	A	173	ALA	0	0.003	-0.012	33.472	0.005	0.005	0.000	0.000	0.000
165	A	174	ALA	0	-0.021	-0.002	34.447	0.005	0.005	0.000	0.000	0.000
166	A	175	LEU	0	-0.071	-0.041	35.170	0.001	0.001	0.000	0.000	0.000
167	A	176	GLY	0	0.018	0.026	35.360	0.001	0.001	0.000	0.000	0.000
168	A	177	LEU	0	-0.039	-0.027	30.691	0.001	0.001	0.000	0.000	0.000
169	A	178	ALA	0	-0.019	-0.010	29.514	-0.003	-0.003	0.000	0.000	0.000
170	A	179	THR	0	-0.030	-0.010	28.424	0.004	0.004	0.000	0.000	0.000
171	A	180	LYS	1	0.932	0.963	28.122	-0.055	-0.055	0.000	0.000	0.000
172	A	181	VAL	0	0.044	0.027	29.197	-0.004	-0.004	0.000	0.000	0.000
173	A	182	ILE	0	-0.056	-0.023	25.908	0.007	0.007	0.000	0.000	0.000
174	A	183	PRO	0	0.084	0.039	28.917	-0.011	-0.011	0.000	0.000	0.000
175	A	184	LEU	0	-0.032	-0.036	25.075	0.003	0.003	0.000	0.000	0.000
176	A	185	SER	0	-0.056	-0.035	26.716	0.000	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.848	-0.916	27.652	0.033	0.033	0.000	0.000	0.000
178	A	187	TRP	0	-0.066	-0.025	20.302	0.014	0.014	0.000	0.000	0.000
179	A	188	GLU	-1	-0.913	-0.977	19.171	0.035	0.035	0.000	0.000	0.000
180	A	189	GLU	-1	-0.849	-0.916	22.027	0.156	0.156	0.000	0.000	0.000
181	A	190	GLU	-1	-0.891	-0.952	24.518	0.077	0.077	0.000	0.000	0.000
182	A	191	VAL	0	-0.037	-0.015	19.878	0.012	0.012	0.000	0.000	0.000
183	A	192	LYS	1	0.897	0.959	20.386	-0.191	-0.191	0.000	0.000	0.000
184	A	193	GLN	0	-0.022	-0.017	21.619	0.018	0.018	0.000	0.000	0.000
185	A	194	PHE	0	-0.066	-0.022	24.176	0.004	0.004	0.000	0.000	0.000
186	A	195	ALA	0	0.031	0.004	20.021	0.005	0.005	0.000	0.000	0.000
187	A	196	GLU	-1	-0.936	-0.972	20.834	0.291	0.291	0.000	0.000	0.000
188	A	197	ARG	1	0.951	0.977	23.167	-0.102	-0.102	0.000	0.000	0.000
189	A	198	LEU	0	-0.014	-0.025	23.817	-0.002	-0.002	0.000	0.000	0.000
190	A	199	SER	0	-0.095	-0.033	21.350	0.012	0.012	0.000	0.000	0.000
191	A	200	ALA	0	0.042	0.027	23.233	0.017	0.017	0.000	0.000	0.000
192	A	201	MET	0	-0.049	-0.024	26.520	-0.018	-0.018	0.000	0.000	0.000
193	A	202	PRO	0	0.013	0.011	27.450	0.021	0.021	0.000	0.000	0.000
194	A	203	THR	0	0.067	0.035	23.149	-0.006	-0.006	0.000	0.000	0.000
195	A	204	LYS	1	0.899	0.947	25.478	-0.253	-0.253	0.000	0.000	0.000
196	A	205	ALA	0	0.035	0.022	28.333	-0.011	-0.011	0.000	0.000	0.000
197	A	206	ILE	0	0.012	0.005	26.236	-0.011	-0.011	0.000	0.000	0.000
198	A	207	GLY	0	0.054	0.017	26.610	-0.010	-0.010	0.000	0.000	0.000
199	A	208	LEU	0	-0.040	-0.026	27.297	-0.013	-0.013	0.000	0.000	0.000
200	A	209	ILE	0	0.013	0.017	30.172	-0.011	-0.011	0.000	0.000	0.000
201	A	210	LYS	1	0.826	0.890	23.077	-0.116	-0.116	0.000	0.000	0.000
202	A	211	ARG	1	0.869	0.942	27.880	-0.128	-0.128	0.000	0.000	0.000
203	A	212	LEU	0	0.008	-0.005	30.556	-0.010	-0.010	0.000	0.000	0.000
204	A	213	LEU	0	-0.003	0.001	31.056	-0.007	-0.007	0.000	0.000	0.000
205	A	214	ARG	1	0.924	0.973	27.261	-0.076	-0.076	0.000	0.000	0.000
206	A	215	GLU	-1	-0.902	-0.968	32.310	0.037	0.037	0.000	0.000	0.000
207	A	216	SER	0	-0.072	-0.041	35.434	-0.005	-0.005	0.000	0.000	0.000
208	A	217	GLU	-1	-1.004	-0.994	31.870	0.001	0.001	0.000	0.000	0.000
209	A	218	GLU	-1	-0.986	-0.982	33.004	-0.001	-0.001	0.000	0.000	0.000
210	A	219	THR	0	-0.060	-0.018	37.209	-0.001	-0.001	0.000	0.000	0.000
211	A	220	THR	0	-0.004	-0.009	40.075	-0.001	-0.001	0.000	0.000	0.000
212	A	221	PHE	0	0.056	0.011	43.229	0.003	0.003	0.000	0.000	0.000
213	A	222	ASP	-1	-0.847	-0.928	44.786	0.025	0.025	0.000	0.000	0.000
214	A	223	ARG	1	0.884	0.944	40.190	-0.022	-0.022	0.000	0.000	0.000
215	A	224	TYR	0	0.012	0.005	37.403	0.005	0.005	0.000	0.000	0.000
216	A	225	LEU	0	0.037	0.017	40.780	0.005	0.005	0.000	0.000	0.000
217	A	226	GLU	-1	-0.935	-0.957	42.643	0.050	0.050	0.000	0.000	0.000
218	A	227	ARG	1	0.855	0.934	36.713	-0.042	-0.042	0.000	0.000	0.000
219	A	228	GLU	-1	-0.901	-0.965	37.793	0.060	0.060	0.000	0.000	0.000
220	A	229	ALA	0	0.012	0.012	39.042	0.007	0.007	0.000	0.000	0.000
221	A	230	GLU	-1	-0.827	-0.896	36.266	0.095	0.095	0.000	0.000	0.000
222	A	231	CYS	0	-0.050	-0.029	34.600	0.010	0.010	0.000	0.000	0.000
223	A	232	GLN	0	0.053	0.029	35.536	0.016	0.016	0.000	0.000	0.000
224	A	233	ARG	1	0.838	0.912	36.196	-0.094	-0.094	0.000	0.000	0.000
225	A	234	ILE	0	-0.050	-0.022	31.987	0.008	0.008	0.000	0.000	0.000
226	A	235	ALA	0	-0.001	-0.008	33.902	0.010	0.010	0.000	0.000	0.000
227	A	236	GLY	0	0.005	-0.001	34.923	0.006	0.006	0.000	0.000	0.000
228	A	237	LEU	0	-0.034	-0.018	35.864	0.000	0.000	0.000	0.000	0.000
229	A	238	THR	0	-0.048	-0.004	31.803	0.014	0.014	0.000	0.000	0.000
230	A	239	SER	0	0.007	-0.045	31.191	-0.014	-0.014	0.000	0.000	0.000
231	A	240	ASP	-1	-0.753	-0.876	29.489	0.198	0.198	0.000	0.000	0.000
232	A	241	HIS	0	0.005	0.021	32.827	-0.004	-0.004	0.000	0.000	0.000
233	A	242	ARG	1	0.910	0.959	34.688	-0.151	-0.151	0.000	0.000	0.000
234	A	243	GLU	-1	-0.751	-0.853	33.536	0.143	0.143	0.000	0.000	0.000
235	A	244	GLY	0	-0.014	-0.016	36.295	-0.005	-0.005	0.000	0.000	0.000
236	A	245	VAL	0	-0.034	-0.017	37.564	-0.007	-0.007	0.000	0.000	0.000
237	A	246	LYS	1	0.950	0.963	39.308	-0.113	-0.113	0.000	0.000	0.000
238	A	247	ALA	0	0.029	0.032	38.092	-0.002	-0.002	0.000	0.000	0.000
239	A	248	PHE	0	0.008	0.021	40.215	-0.005	-0.005	0.000	0.000	0.000
240	A	249	PHE	0	-0.053	-0.038	42.696	-0.005	-0.005	0.000	0.000	0.000
241	A	250	GLU	-1	-0.903	-0.956	42.053	0.106	0.106	0.000	0.000	0.000
242	A	251	LYS	1	0.872	0.954	44.262	-0.073	-0.073	0.000	0.000	0.000
243	A	252	ARG	1	0.853	0.930	36.427	-0.127	-0.127	0.000	0.000	0.000
244	A	253	LYS	1	0.943	0.968	33.909	-0.123	-0.123	0.000	0.000	0.000
245	A	254	PRO	0	-0.033	-0.008	34.683	0.004	0.004	0.000	0.000	0.000
246	A	255	LEU	0	-0.011	-0.029	28.626	0.004	0.004	0.000	0.000	0.000
247	A	256	PHE	0	-0.043	-0.018	29.521	-0.001	-0.001	0.000	0.000	0.000
248	A	257	GLN	0	0.001	-0.023	26.355	0.017	0.017	0.000	0.000	0.000
249	A	258	GLY	0	0.031	0.021	25.206	0.024	0.024	0.000	0.000	0.000
250	A	259	ASN	0	-0.027	0.000	25.349	-0.025	-0.025	0.000	0.000	0.000

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