FMO DATABASE

FMODB ID: 853LY

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	OptAll
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	-3145117.553777
FMO2-HF: Nuclear repulsion	3047823.557523
FMO2-HF: Total energy	-97293.996254
FMO2-MP2: Total energy	-97578.510568

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.
-27.104	-28.7	23.631	-11.227	-10.804	0.003

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 : 0.041 / q_NPA : 0.013

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	0.006	-0.020	3.861	-1.378	0.345	-0.009	-0.952	-0.762	0.003
4	A	15	GLU	-1	-0.761	-0.877	7.028	-0.715	-0.715	0.000	0.000	0.000	0.000
5	A	16	GLN	0	0.074	0.040	1.959	-10.285	-16.209	16.696	-6.195	-4.576	-0.022
6	A	17	ILE	0	-0.063	-0.028	3.466	-0.141	0.197	0.015	-0.071	-0.282	0.000
7	A	18	LYS	1	0.821	0.887	6.512	0.938	0.938	0.000	0.000	0.000	0.000
8	A	19	ASP	-1	-0.952	-0.964	7.735	-0.780	-0.780	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.841	0.932	3.209	3.878	4.174	0.003	-0.098	-0.200	0.000
10	A	21	GLY	0	0.028	0.030	8.964	0.164	0.164	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.829	0.899	9.539	0.657	0.657	0.000	0.000	0.000	0.000
12	A	23	ILE	0	0.015	0.011	7.329	-0.278	-0.278	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.017	-0.002	7.353	0.160	0.160	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.023	-0.018	8.258	0.262	0.262	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.033	0.014	10.998	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.003	-0.021	13.145	0.025	0.025	0.000	0.000	0.000	0.000
17	A	28	SER	0	0.005	-0.011	16.842	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.025	0.025	20.322	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	30	THR	0	-0.022	-0.015	22.881	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.024	-0.006	22.433	0.001	0.001	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.035	0.040	25.720	0.003	0.003	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.012	-0.001	28.185	0.005	0.005	0.000	0.000	0.000	0.000
23	A	34	THR	0	-0.032	-0.045	22.073	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.035	-0.048	20.023	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	36	TYR	0	-0.019	-0.006	22.905	0.008	0.008	0.000	0.000	0.000	0.000
26	A	37	HIS	0	0.065	0.013	22.864	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.858	-0.905	26.633	0.011	0.011	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.036	-0.001	29.357	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.968	-0.955	32.224	0.025	0.025	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.131	-0.095	31.538	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.002	0.008	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	43	SER	0	-0.065	-0.041	29.575	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.889	-0.941	27.849	0.004	0.004	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.809	0.893	23.521	0.013	0.013	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.004	0.014	18.597	0.008	0.008	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.035	-0.054	22.490	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.075	0.032	23.686	0.014	0.014	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.095	-0.065	23.449	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.751	-0.845	18.555	0.247	0.247	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.005	0.017	18.752	0.006	0.006	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.743	-0.839	19.044	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.014	0.005	19.062	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.023	-0.001	13.917	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	55	ARG	1	0.760	0.870	15.771	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.787	-0.873	17.653	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	57	ALA	0	0.023	-0.008	16.232	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.013	-0.016	13.635	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.866	0.927	14.742	0.020	0.020	0.000	0.000	0.000	0.000
49	A	60	ARG	1	0.693	0.809	17.970	0.023	0.023	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.073	-0.032	12.367	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.015	0.001	14.847	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.073	-0.021	10.263	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.956	0.973	13.652	0.285	0.285	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.002	-0.004	12.607	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.897	-0.932	11.227	-0.451	-0.451	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.035	-0.001	12.261	0.006	0.006	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.841	0.912	11.008	0.166	0.166	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.802	-0.893	14.660	0.098	0.098	0.000	0.000	0.000	0.000
59	A	70	MET	0	-0.043	-0.016	12.736	0.023	0.023	0.000	0.000	0.000	0.000
60	A	71	GLY	0	0.054	0.025	18.459	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	72	ILE	0	0.022	-0.006	17.913	0.031	0.031	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.857	-0.924	18.020	0.345	0.345	0.000	0.000	0.000	0.000
63	A	74	GLY	0	-0.017	-0.001	15.830	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	75	MET	0	-0.034	-0.011	13.756	0.100	0.100	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.006	-0.005	12.110	0.143	0.143	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.029	0.010	11.171	0.236	0.236	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.026	0.035	9.902	0.133	0.133	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.009	0.014	7.525	0.154	0.154	0.000	0.000	0.000	0.000
69	A	80	ASN	0	0.026	-0.006	6.145	1.383	1.383	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.059	-0.037	6.658	0.306	0.306	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.035	-0.024	3.628	0.222	0.456	0.004	-0.059	-0.179	0.000
72	A	83	GLN	0	-0.047	-0.006	4.385	-1.436	-1.305	-0.001	-0.012	-0.117	0.000
73	A	84	VAL	0	-0.013	-0.013	7.064	-0.350	-0.350	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.793	-0.897	3.546	-2.082	-1.298	0.017	-0.312	-0.489	-0.002
75	A	86	ALA	0	-0.057	-0.039	5.102	1.025	1.028	-0.001	-0.001	0.000	0.000
76	A	87	ALA	0	0.002	-0.002	8.528	-0.220	-0.220	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.009	0.004	12.202	0.026	0.026	0.000	0.000	0.000	0.000
78	A	89	ASN	0	0.063	0.046	15.625	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.787	-0.889	18.877	0.172	0.172	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.033	0.004	15.660	0.001	0.001	0.000	0.000	0.000	0.000
81	A	92	ASP	-1	-0.783	-0.881	19.300	0.255	0.255	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.064	-0.020	18.201	0.039	0.039	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.044	0.009	19.749	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.839	0.890	19.788	-0.242	-0.242	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.794	-0.887	19.604	0.389	0.389	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.840	0.901	16.625	-0.298	-0.298	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.815	-0.911	15.288	0.370	0.370	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.793	-0.882	15.261	0.354	0.354	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.775	0.884	13.804	-0.413	-0.413	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.037	-0.013	9.933	0.154	0.154	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.021	-0.002	9.043	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.052	0.021	11.148	0.116	0.116	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.008	-0.002	13.914	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.022	-0.026	15.318	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	106	PRO	0	-0.024	-0.013	19.029	0.006	0.006	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.034	-0.042	16.857	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.820	0.919	22.323	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	109	TYR	0	-0.032	-0.008	24.032	0.023	0.023	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.042	-0.049	27.422	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	111	TYR	0	0.029	0.011	30.039	0.004	0.004	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.009	0.020	32.283	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.011	-0.028	34.248	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.019	0.004	37.868	0.004	0.004	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.031	0.009	39.778	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.024	-0.016	42.525	0.001	0.001	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.812	0.885	46.292	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.780	0.891	48.788	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.832	-0.905	50.532	0.033	0.033	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.764	-0.871	52.955	0.039	0.039	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.023	-0.003	48.550	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.027	-0.043	48.294	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.027	0.024	50.784	0.001	0.001	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.053	-0.020	46.228	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	LYS	1	0.927	0.969	49.059	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	126	THR	0	-0.009	-0.020	45.876	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.073	0.028	39.342	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.905	0.951	43.888	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.806	-0.886	46.721	0.050	0.050	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.044	0.008	42.105	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.975	1.005	46.462	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	132	GLY	0	-0.039	-0.019	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.792	0.903	47.241	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.814	0.910	47.621	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.040	0.022	42.136	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.012	0.008	41.805	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	GLY	0	0.062	0.015	37.862	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.007	0.016	33.368	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	139	ALA	0	0.089	0.051	35.032	0.006	0.006	0.000	0.000	0.000	0.000
129	A	140	THR	0	-0.001	0.004	31.231	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.011	-0.021	30.565	0.010	0.010	0.000	0.000	0.000	0.000
131	A	142	VAL	0	0.058	0.020	29.373	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.047	0.017	29.690	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	144	MET	0	-0.007	0.018	34.343	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	145	GLU	-1	-0.799	-0.870	34.007	0.106	0.106	0.000	0.000	0.000	0.000
135	A	146	VAL	0	-0.028	-0.008	34.768	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.007	-0.012	37.373	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.723	0.812	35.618	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	149	LYS	1	0.825	0.926	37.410	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.046	-0.029	39.480	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.002	-0.002	43.570	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.034	-0.011	43.495	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.834	0.910	44.865	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.782	-0.894	39.353	0.083	0.083	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.057	-0.029	43.810	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	156	ILE	0	-0.011	-0.006	40.928	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.086	-0.078	41.497	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.942	-0.963	41.474	0.053	0.053	0.000	0.000	0.000	0.000
148	A	159	ASN	0	0.024	0.004	38.924	0.006	0.006	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.015	-0.001	39.696	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	161	THR	0	0.057	0.030	38.947	0.004	0.004	0.000	0.000	0.000	0.000
151	A	162	ASN	0	0.015	-0.013	34.949	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	GLU	-1	-0.812	-0.893	39.188	0.034	0.034	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.028	-0.011	42.614	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.002	-0.006	38.561	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.026	-0.004	40.405	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.896	0.925	44.153	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.773	-0.836	46.460	0.042	0.042	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.029	0.009	44.883	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.010	0.001	47.924	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	ASN	0	-0.021	-0.018	50.036	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.009	0.019	51.610	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.848	0.913	48.786	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.028	-0.024	46.036	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.817	-0.907	47.363	0.044	0.044	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.004	0.022	42.681	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	ILE	0	0.024	0.031	38.525	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.006	0.007	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	ASN	0	0.000	-0.011	32.562	0.010	0.010	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.775	-0.865	29.798	0.112	0.112	0.000	0.000	0.000	0.000
170	A	181	TYR	0	0.043	0.020	32.473	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	182	TYR	0	0.044	0.017	30.701	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	183	LEU	0	0.003	0.006	29.475	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	184	GLN	0	-0.008	0.003	33.323	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.055	-0.043	35.413	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.022	-0.014	32.222	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	187	ALA	0	-0.004	0.002	36.691	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	LEU	0	0.001	-0.004	38.978	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.064	-0.034	38.938	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.024	0.001	39.357	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	191	PHE	0	-0.023	-0.006	41.198	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.028	0.020	44.454	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.895	-0.956	46.577	0.029	0.029	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.007	0.013	45.813	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ASN	0	-0.011	-0.011	49.169	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	ILE	0	-0.010	-0.019	43.383	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.012	-0.010	45.109	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	198	ILE	0	-0.007	0.003	38.800	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	HIS	0	-0.032	-0.023	42.850	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	PRO	0	0.016	0.019	43.057	0.003	0.003	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.883	-0.948	43.886	0.050	0.050	0.000	0.000	0.000	0.000
191	A	202	ILE	0	-0.066	-0.043	40.406	0.004	0.004	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.874	0.953	37.639	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	204	TYR	0	-0.030	-0.034	34.757	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	MET	0	-0.012	-0.001	30.258	0.005	0.005	0.000	0.000	0.000	0.000
195	A	206	PRO	0	0.059	0.036	30.550	0.004	0.004	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.039	-0.008	26.077	0.016	0.016	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.922	0.959	21.446	-0.245	-0.245	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.023	-0.009	20.872	0.012	0.012	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.033	-0.017	17.182	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.021	0.026	11.130	0.023	0.023	0.000	0.000	0.000	0.000
201	A	212	VAL	0	0.013	0.008	11.038	0.039	0.039	0.000	0.000	0.000	0.000
202	A	213	MET	0	-0.010	-0.004	6.998	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	214	LYS	1	0.934	0.971	2.987	-6.351	-4.902	0.184	-0.580	-1.053	0.006
204	A	215	LYS	1	0.875	0.931	6.301	-0.697	-0.697	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.021	0.008	3.451	0.154	0.286	0.000	-0.038	-0.094	0.000
206	A	217	ASN	0	-0.064	-0.023	1.965	-12.709	-13.509	6.724	-2.908	-3.016	0.018
207	A	218	ALA	0	0.097	0.038	5.382	-0.136	-0.098	-0.001	-0.001	-0.036	0.000
208	A	219	ALA	0	-0.022	-0.010	8.052	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	220	LEU	0	0.012	0.006	5.655	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	221	GLN	0	0.013	-0.009	9.001	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.847	0.920	11.098	0.007	0.007	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.899	0.942	11.628	0.207	0.207	0.000	0.000	0.000	0.000
213	A	224	MET	0	0.052	0.020	11.519	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	225	ASN	0	0.036	0.018	14.044	0.011	0.011	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.887	-0.921	16.686	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	227	ALA	0	0.043	0.033	16.570	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.036	0.010	16.876	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.933	0.967	19.853	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.909	-0.941	21.747	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	231	MET	0	-0.010	0.007	20.548	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	SER	0	-0.031	-0.003	23.813	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.905	0.945	25.846	0.007	0.007	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.761	-0.828	26.184	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	235	GLY	0	0.017	0.019	28.407	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	SER	0	-0.042	-0.059	24.928	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.007	-0.004	21.801	0.004	0.004	0.000	0.000	0.000	0.000
227	A	238	THR	0	0.020	-0.003	25.734	0.003	0.003	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.915	0.961	28.788	0.008	0.008	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.034	0.014	23.506	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	SER	0	0.021	-0.003	27.561	0.007	0.007	0.000	0.000	0.000	0.000
231	A	242	LYS	1	0.851	0.940	28.924	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.043	-0.010	28.281	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	244	PHE	0	0.016	0.014	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.025	-0.003	26.616	0.002	0.002	0.000	0.000	0.000	0.000
235	A	246	ASN	0	0.043	0.020	31.898	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.879	0.932	34.590	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	248	ALA	0	0.055	0.042	33.674	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.771	-0.857	30.296	0.053	0.053	0.000	0.000	0.000	0.000
239	A	250	VAL	0	0.045	0.021	26.725	0.002	0.002	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.047	-0.041	26.175	0.011	0.011	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.817	0.897	26.762	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	253	LYS	1	0.845	0.903	29.389	-0.084	-0.084	0.000	0.000	0.000	0.000
243	A	254	ILE	0	0.017	0.025	30.674	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.913	-0.942	34.146	0.074	0.074	0.000	0.000	0.000	0.000
245	A	256	ALA	0	0.002	-0.009	36.593	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.924	-0.946	37.720	0.070	0.070	0.000	0.000	0.000	0.000
247	A	258	VAL	0	-0.037	-0.025	34.147	0.001	0.001	0.000	0.000	0.000	0.000
248	A	259	GLN	0	0.034	0.025	36.883	0.004	0.004	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.866	-0.935	33.042	0.119	0.119	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.081	-0.057	34.136	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.875	-0.923	32.916	0.110	0.110	0.000	0.000	0.000	0.000

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