FMO DATABASE

FMODB ID: 17ZRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3134599.18083
FMO2-HF: Nuclear repulsion	3037307.048991
FMO2-HF: Total energy	-97292.131839
FMO2-MP2: Total energy	-97576.631167

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.
-20.135	-33.988	36.076	-13.343	-8.88	-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 : 0.026 / q_NPA : 0.018

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	0.047	0.006	3.417	-1.890	0.476	-0.003	-1.225	-1.137	0.004
4	A	15	GLU	-1	-0.877	-0.951	7.013	-0.729	-0.729	0.000	0.000	0.000	0.000
5	A	16	GLN	0	-0.002	-0.005	1.830	-9.773	-28.709	35.963	-11.092	-5.935	-0.013
6	A	17	ILE	0	-0.038	-0.014	4.141	0.030	0.237	-0.001	-0.018	-0.188	0.000
7	A	18	LYS	1	0.919	0.951	6.627	0.937	0.937	0.000	0.000	0.000	0.000
8	A	19	ASP	-1	-0.962	-0.973	8.194	-0.661	-0.661	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.940	0.980	4.554	2.967	3.016	-0.001	0.000	-0.047	0.000
10	A	21	GLY	0	0.036	0.031	9.518	0.167	0.167	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.850	0.910	9.763	0.845	0.845	0.000	0.000	0.000	0.000
12	A	23	ILE	0	0.027	0.030	7.971	-0.312	-0.312	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.022	-0.016	7.714	0.260	0.260	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.031	-0.027	8.925	0.091	0.091	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.023	0.020	11.602	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	27	THR	0	0.021	0.015	13.682	0.052	0.052	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.026	-0.028	17.303	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.042	0.035	20.635	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	30	THR	0	-0.034	-0.018	23.025	0.004	0.004	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.015	-0.005	22.720	0.011	0.011	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.025	0.045	26.237	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.000	0.000	28.668	0.008	0.008	0.000	0.000	0.000	0.000
23	A	34	THR	0	0.016	-0.031	22.964	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.028	-0.048	20.378	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	36	TYR	0	-0.025	0.005	23.268	0.011	0.011	0.000	0.000	0.000	0.000
26	A	37	HIS	0	0.056	0.019	23.332	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.875	-0.908	27.164	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.040	0.010	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.983	-0.970	32.634	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.124	-0.100	32.079	0.000	0.000	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.007	0.007	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	SER	0	-0.070	-0.028	29.634	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.860	-0.930	28.557	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.891	0.945	23.965	0.142	0.142	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.008	0.004	19.147	0.008	0.008	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.043	-0.057	23.039	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.045	0.012	23.768	0.008	0.008	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.058	-0.046	23.737	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.755	-0.838	18.480	0.046	0.046	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.016	0.020	19.034	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.822	-0.918	19.396	-0.165	-0.165	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.025	0.000	19.299	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.018	0.005	14.435	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	55	ARG	1	0.811	0.914	16.514	0.143	0.143	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.872	-0.939	18.186	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	57	ALA	0	0.037	0.005	16.595	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.005	-0.017	14.151	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.962	0.996	15.316	0.151	0.151	0.000	0.000	0.000	0.000
49	A	60	ARG	1	0.728	0.862	18.433	0.117	0.117	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.089	-0.039	13.140	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.023	-0.005	15.100	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.067	-0.023	10.833	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.940	0.973	13.738	0.504	0.504	0.000	0.000	0.000	0.000
54	A	65	VAL	0	0.010	-0.004	13.036	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.984	-0.998	11.694	-0.738	-0.738	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.010	-0.002	12.837	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.891	0.952	12.134	0.511	0.511	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.810	-0.915	15.174	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	70	MET	0	-0.030	-0.005	13.050	0.016	0.016	0.000	0.000	0.000	0.000
60	A	71	GLY	0	0.053	0.025	18.667	0.012	0.012	0.000	0.000	0.000	0.000
61	A	72	ILE	0	0.040	-0.005	18.787	0.004	0.004	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.920	-0.957	18.447	0.161	0.161	0.000	0.000	0.000	0.000
63	A	74	GLY	0	0.016	0.016	16.148	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	75	MET	0	-0.026	-0.004	14.195	0.021	0.021	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.007	-0.007	12.603	0.038	0.038	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.007	0.000	11.418	0.180	0.180	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.035	0.020	10.297	0.086	0.086	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.006	0.006	8.012	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.018	-0.022	6.444	0.915	0.915	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.105	-0.046	6.472	0.327	0.327	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.019	-0.005	4.035	-0.213	-0.069	0.000	-0.041	-0.103	0.000
72	A	83	GLN	0	-0.060	-0.010	4.694	-1.271	-1.187	-0.001	-0.007	-0.076	0.000
73	A	84	VAL	0	-0.014	-0.009	7.529	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.818	-0.911	4.191	-2.722	-2.444	-0.001	-0.043	-0.235	0.000
75	A	86	ALA	0	-0.064	-0.051	5.908	0.626	0.626	0.000	0.000	0.000	0.000
76	A	87	ALA	0	-0.006	0.006	9.270	-0.160	-0.160	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.007	-0.004	12.797	0.050	0.050	0.000	0.000	0.000	0.000
78	A	89	ASN	0	0.048	0.021	15.978	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.835	-0.918	19.063	0.074	0.074	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.047	-0.011	16.208	0.015	0.015	0.000	0.000	0.000	0.000
81	A	92	ASP	-1	-0.835	-0.915	20.129	0.137	0.137	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.036	-0.007	19.556	0.033	0.033	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.023	-0.018	20.359	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	95	LYS	1	1.051	0.998	20.393	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.859	-0.919	20.415	0.351	0.351	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.873	0.930	17.234	-0.202	-0.202	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.931	-0.967	15.933	0.374	0.374	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.931	-0.964	15.977	0.434	0.434	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.824	0.919	13.997	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.056	-0.032	10.544	0.176	0.176	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.020	0.001	9.965	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.041	0.019	12.027	0.018	0.018	0.000	0.000	0.000	0.000
93	A	104	SER	0	0.005	0.018	14.670	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.033	-0.031	15.893	0.004	0.004	0.000	0.000	0.000	0.000
95	A	106	PRO	0	-0.011	-0.020	19.308	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.049	-0.056	17.286	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.831	0.911	22.826	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	109	TYR	0	-0.061	-0.024	25.265	0.027	0.027	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.028	-0.058	28.066	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	111	TYR	0	0.011	-0.002	30.568	0.008	0.008	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.020	0.031	32.822	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.015	-0.033	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.026	0.011	38.429	0.002	0.002	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.032	0.017	40.337	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.027	-0.010	43.057	0.001	0.001	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.822	0.894	46.763	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.909	0.952	49.367	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.864	-0.930	50.880	0.010	0.010	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.799	-0.906	53.692	0.014	0.014	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.021	-0.022	48.904	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.026	-0.035	48.886	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	GLY	0	-0.042	-0.022	51.493	0.001	0.001	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.062	-0.024	46.890	0.002	0.002	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.931	0.974	50.191	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.028	0.009	46.849	0.002	0.002	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.074	0.027	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.976	0.995	44.996	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.878	-0.934	47.692	0.029	0.029	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.005	-0.006	42.700	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.965	0.998	47.269	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	132	GLY	0	-0.090	-0.052	49.266	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.868	0.941	47.883	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.845	0.931	47.826	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.038	0.017	42.471	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.025	0.009	42.285	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	GLY	0	0.042	0.008	38.368	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.028	-0.011	33.683	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	ALA	0	0.095	0.041	35.773	0.004	0.004	0.000	0.000	0.000	0.000
129	A	140	THR	0	-0.017	-0.008	31.454	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.002	0.004	30.979	0.005	0.005	0.000	0.000	0.000	0.000
131	A	142	VAL	0	0.069	0.017	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.039	0.007	30.234	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	MET	0	0.014	0.020	35.050	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	145	GLU	-1	-0.853	-0.909	34.495	0.069	0.069	0.000	0.000	0.000	0.000
135	A	146	VAL	0	-0.013	-0.001	35.742	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.026	-0.006	38.129	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.830	0.919	36.374	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	149	LYS	1	0.918	0.990	38.788	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.064	-0.036	40.505	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.017	-0.012	44.475	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.030	0.001	44.155	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.882	0.935	45.411	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.847	-0.936	39.851	0.040	0.040	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.067	-0.036	43.996	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ILE	0	0.012	0.008	41.771	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.106	-0.102	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.967	-0.965	41.972	0.008	0.008	0.000	0.000	0.000	0.000
148	A	159	ASN	0	0.052	0.004	38.756	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.039	0.001	40.857	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	161	THR	0	0.077	0.031	39.426	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	ASN	0	0.019	-0.012	35.501	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	GLU	-1	-0.856	-0.929	39.746	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.044	-0.017	43.110	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.018	-0.002	38.702	0.001	0.001	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.023	-0.007	40.963	0.002	0.002	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.968	0.984	44.549	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.773	-0.835	46.954	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.005	0.024	44.979	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.014	-0.005	48.205	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ASN	0	-0.024	-0.022	50.479	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.008	0.024	51.713	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.815	0.900	49.204	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.022	-0.016	46.369	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.824	-0.902	47.875	0.019	0.019	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.021	0.025	43.042	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	ILE	0	0.006	0.024	39.023	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.004	0.000	37.700	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	ASN	0	0.020	0.005	33.301	0.004	0.004	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.752	-0.850	30.713	0.042	0.042	0.000	0.000	0.000	0.000
170	A	181	TYR	0	0.034	0.016	33.114	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	182	TYR	0	0.040	0.009	30.971	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.005	0.012	30.070	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	184	GLN	0	0.004	0.009	33.775	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.063	-0.042	35.858	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.007	-0.007	32.859	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	187	ALA	0	-0.007	0.007	37.312	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	188	LEU	0	-0.018	-0.020	39.643	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.043	-0.020	39.668	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.018	0.003	39.897	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	191	PHE	0	-0.043	-0.015	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	PRO	0	-0.003	0.001	44.999	0.002	0.002	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.942	-0.972	47.063	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.003	0.003	46.234	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	ASN	0	-0.013	-0.007	49.456	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	ILE	0	-0.006	-0.014	43.841	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.001	-0.008	45.408	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	198	ILE	0	-0.002	0.008	39.274	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	HIS	0	-0.049	-0.040	43.277	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	PRO	0	0.002	-0.004	43.581	0.002	0.002	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.910	-0.966	44.795	0.027	0.027	0.000	0.000	0.000	0.000
191	A	202	ILE	0	-0.089	-0.032	40.925	0.004	0.004	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.941	0.977	38.147	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	204	TYR	0	-0.041	-0.027	35.576	0.003	0.003	0.000	0.000	0.000	0.000
194	A	205	MET	0	-0.016	0.001	31.051	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	PRO	0	0.035	0.017	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.011	0.006	26.785	0.008	0.008	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.979	0.979	23.320	-0.158	-0.158	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.007	0.001	21.182	0.008	0.008	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.050	-0.025	17.981	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.023	0.025	11.633	0.009	0.009	0.000	0.000	0.000	0.000
201	A	212	VAL	0	0.008	0.008	12.381	0.067	0.067	0.000	0.000	0.000	0.000
202	A	213	MET	0	0.012	0.016	7.757	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	214	LYS	1	1.045	1.020	3.375	-8.508	-7.355	0.039	-0.492	-0.701	0.004
204	A	215	LYS	1	1.002	1.003	7.235	-0.647	-0.647	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.014	0.006	4.440	-0.173	-0.131	-0.001	-0.008	-0.033	0.000
206	A	217	ASN	0	-0.067	-0.023	3.413	-0.134	0.626	0.082	-0.417	-0.425	0.000
207	A	218	ALA	0	0.079	0.029	5.926	-0.519	-0.519	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.018	-0.007	7.542	-0.140	-0.140	0.000	0.000	0.000	0.000
209	A	220	LEU	0	0.014	0.008	6.133	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	221	GLN	0	0.008	-0.020	9.056	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.856	0.934	11.447	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.962	0.989	11.926	0.273	0.273	0.000	0.000	0.000	0.000
213	A	224	MET	0	0.057	0.022	11.823	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	ASN	0	0.042	0.016	14.236	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.956	-0.978	16.826	-0.120	-0.120	0.000	0.000	0.000	0.000
216	A	227	ALA	0	0.052	0.034	17.102	0.003	0.003	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.042	0.014	17.227	0.007	0.007	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.929	0.967	20.122	0.005	0.005	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.909	-0.951	22.089	-0.122	-0.122	0.000	0.000	0.000	0.000
220	A	231	MET	0	-0.014	0.006	21.029	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	SER	0	-0.052	-0.021	24.278	0.005	0.005	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.878	0.929	26.044	0.031	0.031	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.772	-0.835	26.870	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	235	GLY	0	0.004	0.006	29.002	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	SER	0	-0.047	-0.064	25.469	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.012	0.008	22.401	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.011	-0.027	26.266	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.902	0.951	29.265	0.070	0.070	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.043	0.019	23.853	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	SER	0	0.012	0.009	27.978	0.004	0.004	0.000	0.000	0.000	0.000
231	A	242	LYS	1	0.875	0.951	29.210	0.025	0.025	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.020	0.004	29.525	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	PHE	0	0.002	0.001	26.815	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.018	0.002	27.325	0.004	0.004	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.022	0.011	32.585	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.885	0.921	35.078	0.028	0.028	0.000	0.000	0.000	0.000
237	A	248	ALA	0	0.042	0.045	34.062	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.788	-0.876	30.335	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	250	VAL	0	0.037	0.014	27.171	0.005	0.005	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.056	-0.040	26.345	0.010	0.010	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.910	0.955	27.475	0.004	0.004	0.000	0.000	0.000	0.000
242	A	253	LYS	1	0.957	0.974	30.117	-0.076	-0.076	0.000	0.000	0.000	0.000
243	A	254	ILE	0	0.006	0.008	31.397	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.982	-0.980	34.881	0.044	0.044	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.007	-0.012	37.135	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.943	-0.961	38.192	0.050	0.050	0.000	0.000	0.000	0.000
247	A	258	VAL	0	-0.048	-0.026	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	GLN	0	0.030	0.016	37.581	0.005	0.005	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.903	-0.956	33.642	0.093	0.093	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.056	-0.045	34.941	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.931	-0.958	33.495	0.092	0.092	0.000	0.000	0.000	0.000

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