FMO DATABASE

FMODB ID: G6911

Calculation Name: 2IEE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IEE

Chain ID: A

ChEMBL ID:

UniProt ID: P42400

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3136526.925302
FMO2-HF: Nuclear repulsion	3039233.337892
FMO2-HF: Total energy	-97293.58741
FMO2-MP2: Total energy	-97578.091693

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:12:THR)

Summations of interaction energy for fragment #1(A:12:THR)

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.
-18.323	-14.64	11.372	-7.093	-7.959	0.005

Interaction energy analysis for fragmet #1(A:12:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / 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	14	TRP	0	0.037	0.002	3.796	-1.755	0.625	-0.025	-1.302	-1.052	0.003
4	A	15	GLU	-1	-0.768	-0.887	6.985	-0.699	-0.699	0.000	0.000	0.000	0.000
5	A	16	GLN	0	0.050	0.034	2.061	-7.345	-10.384	10.570	-3.740	-3.791	-0.005
6	A	17	ILE	0	-0.039	-0.015	3.790	-0.007	0.258	0.002	-0.041	-0.226	0.000
7	A	18	LYS	1	0.807	0.884	6.621	1.052	1.052	0.000	0.000	0.000	0.000
8	A	19	ASP	-1	-0.973	-0.975	8.030	-0.710	-0.710	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.922	0.968	3.555	3.558	3.698	0.000	-0.037	-0.103	0.000
10	A	21	GLY	0	0.037	0.027	9.507	0.169	0.169	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.809	0.887	9.803	0.644	0.644	0.000	0.000	0.000	0.000
12	A	23	ILE	0	0.009	0.019	7.758	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.025	-0.019	7.847	0.160	0.160	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.023	-0.025	8.901	0.175	0.175	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.022	0.022	11.583	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	27	THR	0	0.004	-0.016	13.679	0.024	0.024	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.011	-0.018	17.302	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.032	0.027	20.637	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	30	THR	0	-0.030	-0.018	23.016	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.015	-0.007	22.836	0.005	0.005	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.026	0.044	26.243	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.003	0.000	28.665	0.006	0.006	0.000	0.000	0.000	0.000
23	A	34	THR	0	-0.004	-0.039	22.907	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.015	-0.036	20.381	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	36	TYR	0	-0.028	0.003	23.261	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	HIS	0	0.051	0.010	23.158	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.868	-0.913	27.139	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.050	0.020	29.892	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-1.003	-0.982	32.604	0.004	0.004	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.116	-0.087	32.021	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.008	0.009	34.016	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	43	SER	0	-0.079	-0.038	29.568	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.863	-0.932	28.633	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.832	0.913	23.740	0.050	0.050	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.011	0.009	19.144	0.006	0.006	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.050	-0.080	23.004	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.059	0.027	23.750	0.012	0.012	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.065	-0.050	23.720	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.763	-0.852	18.902	0.161	0.161	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.014	0.018	19.014	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.754	-0.846	19.371	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.029	-0.003	19.310	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.021	0.005	14.345	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	55	ARG	1	0.778	0.887	16.484	0.029	0.029	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.778	-0.877	18.144	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	57	ALA	0	0.031	0.003	16.633	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.005	-0.017	14.091	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.860	0.930	15.275	0.075	0.075	0.000	0.000	0.000	0.000
49	A	60	ARG	1	0.700	0.826	18.382	0.075	0.075	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.091	-0.042	13.141	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.015	-0.001	15.057	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.067	-0.017	10.753	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.948	0.967	13.794	0.332	0.332	0.000	0.000	0.000	0.000
54	A	65	VAL	0	0.007	-0.002	13.113	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.910	-0.940	11.815	-0.407	-0.407	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.019	-0.004	12.794	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.864	0.930	11.769	0.206	0.206	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.783	-0.898	15.148	0.050	0.050	0.000	0.000	0.000	0.000
59	A	70	MET	0	-0.033	-0.007	12.990	0.025	0.025	0.000	0.000	0.000	0.000
60	A	71	GLY	0	0.049	0.024	18.697	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	ILE	0	0.019	-0.011	18.499	0.024	0.024	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.894	-0.947	18.451	0.303	0.303	0.000	0.000	0.000	0.000
63	A	74	GLY	0	0.001	0.012	16.129	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	75	MET	0	-0.032	-0.011	14.164	0.069	0.069	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.008	-0.005	12.620	0.105	0.105	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.023	0.002	11.463	0.212	0.212	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.033	0.039	10.273	0.148	0.148	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.010	0.016	7.832	0.141	0.141	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.012	-0.016	6.498	1.235	1.235	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.067	-0.047	6.512	0.482	0.482	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.039	-0.011	3.925	-0.144	0.032	0.000	-0.044	-0.132	0.000
72	A	83	GLN	0	-0.045	-0.005	4.608	-1.251	-1.161	-0.001	-0.007	-0.082	0.000
73	A	84	VAL	0	-0.013	-0.010	7.474	-0.365	-0.365	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.839	-0.919	4.210	-0.933	-0.672	-0.001	-0.041	-0.219	0.000
75	A	86	ALA	0	-0.060	-0.047	5.905	0.515	0.515	0.000	0.000	0.000	0.000
76	A	87	ALA	0	-0.004	0.005	9.286	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.007	-0.003	12.817	0.014	0.014	0.000	0.000	0.000	0.000
78	A	89	ASN	0	0.074	0.047	15.990	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.811	-0.906	19.081	0.128	0.128	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.026	0.000	16.171	0.006	0.006	0.000	0.000	0.000	0.000
81	A	92	ASP	-1	-0.786	-0.900	19.968	0.196	0.196	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.049	-0.007	18.981	0.034	0.034	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.002	-0.008	19.946	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.872	0.911	20.012	-0.216	-0.216	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.809	-0.890	20.084	0.356	0.356	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.846	0.902	16.825	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.850	-0.918	15.542	0.329	0.329	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.840	-0.903	15.643	0.311	0.311	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.763	0.877	13.668	-0.378	-0.378	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.053	-0.028	10.199	0.169	0.169	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.017	0.003	9.609	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.033	0.016	11.695	0.073	0.073	0.000	0.000	0.000	0.000
93	A	104	SER	0	0.008	0.017	14.418	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.023	-0.026	15.611	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	PRO	0	-0.015	-0.020	19.247	0.005	0.005	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.051	-0.046	17.318	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.809	0.891	22.843	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	109	TYR	0	-0.045	-0.017	25.114	0.022	0.022	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.026	-0.050	28.000	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	111	TYR	0	0.016	0.001	30.503	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.011	0.024	32.598	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.017	-0.025	34.765	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.022	0.004	38.348	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.023	0.019	40.368	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.028	-0.014	43.083	0.001	0.001	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.830	0.901	46.790	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.840	0.919	49.024	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.843	-0.917	50.901	0.023	0.023	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.787	-0.893	53.624	0.028	0.028	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.019	-0.014	48.745	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.035	-0.037	48.936	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.024	0.017	51.506	0.001	0.001	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.073	-0.034	46.615	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.944	0.985	49.948	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.005	-0.005	46.413	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.080	0.027	40.012	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.937	0.976	44.504	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.855	-0.928	47.200	0.039	0.039	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.032	0.004	42.547	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.979	1.005	46.882	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	132	GLY	0	-0.069	-0.040	48.867	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.809	0.918	47.575	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.811	0.920	47.748	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.035	0.016	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.021	0.005	42.276	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	GLY	0	0.048	0.014	38.397	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.031	-0.014	33.696	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	ALA	0	0.092	0.042	35.803	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	THR	0	-0.010	-0.008	31.395	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.002	0.005	30.819	0.008	0.008	0.000	0.000	0.000	0.000
131	A	142	VAL	0	0.066	0.015	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.036	0.006	30.396	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	144	MET	0	0.007	0.026	34.803	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	145	GLU	-1	-0.805	-0.874	34.382	0.092	0.092	0.000	0.000	0.000	0.000
135	A	146	VAL	0	-0.026	-0.008	35.134	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.001	-0.012	37.673	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.765	0.847	36.139	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	149	LYS	1	0.846	0.954	38.019	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.054	-0.033	39.915	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.013	-0.011	43.990	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.034	-0.003	43.840	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.846	0.916	45.191	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.796	-0.896	39.748	0.070	0.070	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.067	-0.039	43.983	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ILE	0	0.001	0.000	41.794	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.086	-0.079	41.857	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.956	-0.964	41.996	0.042	0.042	0.000	0.000	0.000	0.000
148	A	159	ASN	0	0.036	0.000	38.936	0.005	0.005	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.030	0.006	40.881	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	161	THR	0	0.075	0.030	39.434	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	ASN	0	0.019	-0.012	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	GLU	-1	-0.813	-0.894	39.755	0.021	0.021	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.044	-0.025	43.116	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.009	-0.005	38.821	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.021	-0.005	40.900	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.922	0.944	44.565	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.750	-0.819	46.933	0.031	0.031	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.020	0.016	44.997	0.000	0.000	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.007	-0.008	48.228	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	ASN	0	-0.040	-0.030	50.497	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.024	0.031	51.732	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.827	0.894	49.312	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.026	-0.016	46.453	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.825	-0.907	47.891	0.034	0.034	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.019	0.022	43.142	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	ILE	0	0.013	0.028	39.080	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.001	0.006	37.609	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	ASN	0	0.006	-0.003	33.312	0.008	0.008	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.763	-0.857	30.692	0.077	0.077	0.000	0.000	0.000	0.000
170	A	181	TYR	0	0.027	0.013	33.143	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	182	TYR	0	0.052	0.012	31.050	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.009	0.001	30.025	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	184	GLN	0	0.007	0.008	33.790	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.053	-0.035	35.916	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.020	-0.011	32.836	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	187	ALA	0	-0.002	0.008	37.317	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	188	LEU	0	-0.012	-0.010	39.651	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.058	-0.030	39.649	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.021	0.004	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	191	PHE	0	-0.020	-0.006	41.408	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.005	0.002	44.992	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.942	-0.972	47.066	0.016	0.016	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.003	0.014	46.110	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ASN	0	-0.016	-0.020	49.467	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ILE	0	0.007	-0.010	43.966	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.012	-0.007	45.424	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	198	ILE	0	0.010	0.012	39.274	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	HIS	0	-0.050	-0.040	43.301	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	PRO	0	0.026	0.014	43.542	0.002	0.002	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.895	-0.962	44.643	0.036	0.036	0.000	0.000	0.000	0.000
191	A	202	ILE	0	-0.090	-0.035	40.725	0.003	0.003	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.907	0.959	37.837	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	204	TYR	0	-0.037	-0.027	35.143	0.002	0.002	0.000	0.000	0.000	0.000
194	A	205	MET	0	-0.014	0.002	30.548	0.004	0.004	0.000	0.000	0.000	0.000
195	A	206	PRO	0	0.051	0.027	30.738	0.002	0.002	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.035	-0.001	26.450	0.012	0.012	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.991	0.988	22.374	-0.169	-0.169	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.001	0.015	21.252	0.008	0.008	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.039	-0.018	17.778	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.021	0.026	11.708	0.021	0.021	0.000	0.000	0.000	0.000
201	A	212	VAL	0	0.008	0.006	11.909	0.034	0.034	0.000	0.000	0.000	0.000
202	A	213	MET	0	0.012	0.015	7.630	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	214	LYS	1	0.968	0.978	3.291	-6.438	-5.467	0.051	-0.381	-0.641	0.003
204	A	215	LYS	1	0.940	0.958	6.805	-0.726	-0.726	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.021	0.016	3.949	0.192	0.246	-0.001	-0.008	-0.044	0.000
206	A	217	ASN	0	-0.077	-0.030	2.724	-7.167	-4.782	0.777	-1.492	-1.669	0.004
207	A	218	ALA	0	0.083	0.030	5.573	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.024	-0.011	7.704	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	220	LEU	0	0.025	0.013	6.046	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	221	GLN	0	0.007	-0.016	8.945	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.844	0.919	11.152	0.114	0.114	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.901	0.942	11.909	0.311	0.311	0.000	0.000	0.000	0.000
213	A	224	MET	0	0.060	0.023	11.862	0.006	0.006	0.000	0.000	0.000	0.000
214	A	225	ASN	0	0.034	0.015	14.233	0.024	0.024	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.876	-0.913	16.730	-0.194	-0.194	0.000	0.000	0.000	0.000
216	A	227	ALA	0	0.048	0.034	17.056	0.005	0.005	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.042	0.013	17.170	0.009	0.009	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.937	0.969	20.119	0.028	0.028	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.904	-0.935	22.081	-0.108	-0.108	0.000	0.000	0.000	0.000
220	A	231	MET	0	-0.008	0.010	21.047	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	SER	0	-0.053	-0.021	24.270	0.007	0.007	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.898	0.938	26.042	0.044	0.044	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.758	-0.829	26.772	-0.050	-0.050	0.000	0.000	0.000	0.000
224	A	235	GLY	0	0.012	0.012	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	SER	0	-0.038	-0.054	25.445	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.000	0.002	22.284	0.003	0.003	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.015	-0.029	26.258	0.003	0.003	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.918	0.960	29.317	0.040	0.040	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.037	0.017	23.844	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	SER	0	0.033	0.017	27.962	0.007	0.007	0.000	0.000	0.000	0.000
231	A	242	LYS	1	0.857	0.947	29.205	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.031	-0.002	28.949	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	244	PHE	0	0.011	0.009	26.593	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.021	0.002	27.260	0.005	0.005	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.036	0.018	32.583	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.870	0.921	35.074	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	248	ALA	0	0.054	0.049	34.093	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.755	-0.855	30.308	0.019	0.019	0.000	0.000	0.000	0.000
239	A	250	VAL	0	0.033	0.010	27.153	0.002	0.002	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.056	-0.041	26.375	0.008	0.008	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.836	0.915	27.492	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	253	LYS	1	0.949	0.974	29.774	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	254	ILE	0	0.001	0.006	31.238	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.974	-0.980	34.744	0.046	0.046	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.013	-0.014	36.793	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.930	-0.956	37.829	0.053	0.053	0.000	0.000	0.000	0.000
247	A	258	VAL	0	-0.060	-0.033	34.404	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	GLN	0	0.044	0.029	37.186	0.003	0.003	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.891	-0.951	33.447	0.097	0.097	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.071	-0.057	34.500	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.865	-0.922	33.028	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:THR)