FMO DATABASE

FMODB ID: ZY1NN

Calculation Name: 1K3R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K3R

Chain ID: A

ChEMBL ID:

UniProt ID: O26109

Base Structure: X-ray

Registration Date: 2023-06-19

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3458963.622269
FMO2-HF: Nuclear repulsion	3356224.894677
FMO2-HF: Total energy	-102738.727592
FMO2-MP2: Total energy	-103040.24002

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.
-24.567	-30.588	47.755	-19.446	-22.286	-0.082

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 : -0.024 / q_NPA : 0.007

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	ARG	1	0.895	0.935	3.116	-6.381	-2.046	0.149	-2.252	-2.232	0.010
4	A	4	VAL	0	0.020	0.029	3.757	-1.245	-0.068	0.065	-0.362	-0.881	-0.002
5	A	5	ASP	-1	-0.757	-0.847	2.553	-2.789	-0.961	1.464	-1.264	-2.028	-0.018
6	A	6	LEU	0	-0.009	0.005	2.240	-0.118	-0.015	3.033	-0.587	-2.548	0.001
7	A	7	SER	0	0.020	0.002	4.225	-0.317	-0.259	0.000	-0.006	-0.052	0.000
8	A	8	LEU	0	0.004	0.008	7.165	0.164	0.164	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.019	0.006	9.912	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.043	-0.039	13.549	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.043	0.043	16.093	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.837	-0.945	19.927	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.030	-0.018	22.067	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.015	0.003	17.829	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.062	-0.077	21.987	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.026	0.015	24.324	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.821	-0.915	25.239	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.089	-0.023	25.291	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.041	0.009	28.426	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.845	-0.918	30.260	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.046	0.011	28.258	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.936	0.979	27.381	0.132	0.132	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.020	-0.005	25.912	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.816	0.920	24.431	0.103	0.103	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.058	-0.043	22.990	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.007	-0.019	21.372	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.848	0.940	20.111	0.121	0.121	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.038	0.012	17.830	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.006	-0.004	16.646	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.053	-0.015	15.652	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.022	0.023	12.760	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.052	0.039	11.694	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.898	0.938	11.089	0.477	0.477	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.006	0.001	10.315	-0.165	-0.165	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.046	0.014	7.348	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.036	-0.033	6.115	-0.511	-0.511	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.101	-0.042	7.299	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.021	-0.018	3.884	-0.090	0.268	0.000	-0.048	-0.310	0.000
39	A	39	GLY	0	0.011	0.012	2.713	-6.091	-3.637	1.132	-1.506	-2.080	-0.020
40	A	40	VAL	0	-0.011	0.000	2.682	-1.647	-0.672	0.777	-0.601	-1.151	-0.008
41	A	41	LYS	1	0.882	0.932	3.847	0.190	0.456	0.001	-0.017	-0.249	0.000
42	A	42	ARG	1	0.769	0.876	6.226	0.488	0.488	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.052	-0.020	8.983	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.005	-0.005	11.471	0.060	0.060	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.020	0.008	14.312	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.042	-0.033	17.038	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.069	-0.046	20.004	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.789	-0.882	23.096	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.847	-0.911	24.594	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.069	-0.020	27.974	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.873	-0.927	28.907	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.034	0.016	26.107	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.855	-0.897	24.964	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.066	0.032	22.162	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.838	0.923	22.123	0.098	0.098	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.055	0.021	23.211	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.030	0.016	18.300	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.882	0.920	18.577	0.139	0.139	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.884	-0.926	19.076	-0.188	-0.188	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.019	-0.010	18.906	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.058	0.034	13.996	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.027	0.010	15.728	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.041	-0.010	17.566	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.072	-0.023	15.689	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.775	-0.868	12.168	-0.587	-0.587	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.023	-0.017	14.901	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.039	0.034	17.722	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.057	-0.004	19.471	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.082	-0.052	21.603	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.008	0.009	21.470	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.928	0.978	18.564	0.323	0.323	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.881	0.938	24.180	0.171	0.171	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.825	0.905	27.093	0.127	0.127	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.002	0.006	22.809	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.047	0.027	20.882	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.042	-0.012	26.771	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.035	-0.026	27.911	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.041	0.037	29.663	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.975	0.958	30.697	0.078	0.078	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.830	-0.885	27.644	-0.121	-0.121	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.034	0.013	24.416	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.873	0.935	27.600	0.113	0.113	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.033	0.004	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.006	0.015	23.171	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.007	-0.005	24.420	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.057	-0.025	24.845	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	0.000	19.805	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.001	0.016	17.983	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.000	-0.011	18.849	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.003	-0.005	12.252	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.908	0.951	15.400	0.439	0.439	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.050	0.011	10.856	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.050	0.021	11.321	0.061	0.061	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.046	0.055	11.582	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.684	0.850	14.395	0.494	0.494	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.055	0.055	17.489	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.022	-0.026	20.176	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.011	-0.008	23.482	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.908	0.944	25.904	0.110	0.110	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.003	0.016	25.739	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.010	0.003	24.630	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.008	-0.033	26.112	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.009	0.001	24.881	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.794	-0.875	21.287	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.027	-0.024	18.143	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.760	0.870	19.418	0.158	0.158	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.078	0.052	14.520	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.013	-0.020	19.854	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.017	0.002	23.138	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.018	-0.013	25.216	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.036	-0.037	27.885	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.955	0.974	31.111	0.074	0.074	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.871	0.942	32.087	0.043	0.043	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.031	-0.011	35.312	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.916	0.947	38.171	0.030	0.030	0.000	0.000	0.000	0.000
116	A	116	LYN	0	0.050	0.018	37.738	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.065	0.042	34.631	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.060	-0.034	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.039	0.026	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.036	-0.026	26.100	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.870	-0.915	27.557	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.069	0.031	24.798	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.021	0.010	25.085	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.041	-0.033	26.976	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.812	-0.908	30.137	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.766	0.884	31.552	0.083	0.083	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.023	0.027	27.577	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.029	0.026	31.250	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.004	0.018	26.963	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	CYS	0	0.067	0.016	30.600	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.969	1.002	24.633	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.811	-0.936	31.085	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.912	0.963	30.431	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.061	0.048	25.917	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	0.004	27.294	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.009	0.003	28.157	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.035	-0.022	27.325	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.939	0.969	23.791	0.070	0.070	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.025	0.024	19.351	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.018	-0.006	19.970	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.030	0.004	16.426	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.040	-0.027	19.399	0.026	0.026	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.933	0.973	21.172	0.038	0.038	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.031	-0.034	23.235	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.054	-0.029	26.315	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	0	0.099	0.063	29.039	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.006	-0.005	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.046	0.014	33.155	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.896	0.945	35.719	0.057	0.057	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.938	-0.969	35.064	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.035	-0.013	29.392	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.047	0.025	31.409	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.026	0.011	25.555	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.855	-0.928	25.133	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.090	-0.062	22.933	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.800	-0.914	20.373	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.835	-0.887	14.888	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.033	-0.005	13.661	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.896	-0.947	11.980	0.192	0.192	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.849	-0.884	10.779	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.761	0.841	9.644	0.067	0.067	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.025	-0.007	5.651	0.164	0.164	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.033	-0.058	8.494	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.003	0.000	8.945	0.053	0.053	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.062	-0.048	8.297	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.843	-0.900	9.761	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.034	-0.040	12.041	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.025	-0.008	13.955	0.051	0.051	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.773	-0.861	16.286	-0.135	-0.135	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.007	0.015	18.063	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.804	0.850	20.819	0.101	0.101	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.905	0.932	22.671	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.109	0.058	22.305	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.034	0.029	16.995	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.061	0.033	19.786	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.831	-0.912	21.160	0.058	0.058	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.018	-0.001	17.927	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.019	-0.009	14.975	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.878	0.931	16.809	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.103	-0.042	17.611	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.033	-0.028	12.410	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.004	0.016	13.913	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.004	0.008	10.482	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.874	-0.961	11.078	0.919	0.919	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.016	0.009	10.809	0.039	0.039	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.005	-0.005	11.473	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.017	-0.012	10.580	0.026	0.026	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.042	0.025	13.012	-0.097	-0.097	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.063	-0.045	13.151	0.030	0.030	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.035	-0.015	16.028	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.883	0.947	19.678	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.028	-0.033	21.994	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	0.039	19.896	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.037	0.018	20.033	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.020	-0.003	19.304	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.036	0.012	12.624	0.020	0.020	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.030	-0.032	16.288	0.056	0.056	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.040	-0.004	17.759	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.030	0.016	17.032	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.031	0.033	12.511	0.093	0.093	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.807	-0.915	13.081	0.886	0.886	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.839	-0.879	13.855	0.628	0.628	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.024	0.002	10.409	0.101	0.101	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.793	0.889	8.671	-0.630	-0.630	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.000	-0.011	9.318	0.318	0.318	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.869	0.909	11.568	-0.538	-0.538	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.028	0.047	6.386	-0.204	-0.204	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.809	0.904	6.045	-1.669	-1.669	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.013	-0.004	8.762	-0.182	-0.182	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.115	-0.075	7.501	-0.122	-0.122	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.918	0.988	8.406	-0.600	-0.600	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.841	-0.915	6.780	0.080	0.080	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.003	0.010	6.486	0.078	0.078	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.011	-0.009	7.540	-0.329	-0.329	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.028	-0.012	7.379	0.112	0.112	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.012	-0.001	10.394	-0.145	-0.145	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.018	0.017	10.430	0.029	0.029	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.095	0.052	15.776	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.012	-0.001	19.354	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.063	-0.038	21.968	0.015	0.015	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.059	-0.034	23.506	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.752	0.870	24.585	0.032	0.032	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.016	0.002	22.858	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.022	-0.018	17.956	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.022	0.011	21.650	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.906	-0.943	23.215	0.116	0.116	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.104	-0.064	18.730	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.929	-0.962	20.993	0.238	0.238	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.011	-0.019	16.777	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.824	-0.882	15.192	0.493	0.493	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.052	-0.040	13.530	0.041	0.041	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.033	0.029	16.569	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.023	13.821	0.023	0.023	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.030	0.051	17.252	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.011	-0.061	12.290	0.031	0.031	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.027	-0.005	14.998	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.016	-0.008	17.407	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.011	0.005	20.444	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.031	-0.011	21.802	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.015	-0.021	23.289	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.008	0.007	24.634	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.902	-0.950	26.332	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.017	-0.011	25.334	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.043	0.023	18.923	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.866	0.927	21.135	0.130	0.130	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.078	0.035	16.531	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.845	-0.949	16.003	-0.227	-0.227	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.848	-0.910	15.331	-0.190	-0.190	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.038	0.016	15.405	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.013	0.010	10.639	0.022	0.022	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.014	0.006	10.622	-0.074	-0.074	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.020	-0.009	10.895	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.038	0.020	9.614	0.128	0.128	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.012	-0.003	5.244	0.292	0.292	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.035	-0.008	6.093	0.157	0.157	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.001	0.001	7.652	0.196	0.196	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.039	-0.012	5.476	0.223	0.223	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.018	-0.008	2.701	-1.547	0.305	0.760	-0.934	-1.678	-0.008
259	A	259	MET	0	-0.019	-0.003	2.961	-1.221	-0.290	0.230	-0.447	-0.713	-0.004
260	A	260	LEU	0	-0.005	0.012	5.557	-0.256	-0.256	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.053	-0.014	2.411	-5.710	-5.710	5.209	-2.202	-3.007	0.010
262	A	262	GLN	0	0.028	0.014	1.637	1.576	-18.782	34.935	-9.220	-5.357	-0.043

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