FMO DATABASE

FMODB ID: N9RRQ

Calculation Name: 1Q0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q0U

Chain ID: A

ChEMBL ID:

UniProt ID: P83699

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2579544.054027
FMO2-HF: Nuclear repulsion	2495981.263466
FMO2-HF: Total energy	-83562.790561
FMO2-MP2: Total energy	-83805.332673

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-13.848	-9.717	19.689	-8.895	-14.921	-0.026

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.019

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	6	PHE	0	0.005	0.000	1.681	-0.069	-1.421	9.242	-3.388	-4.501	0.006
4	A	7	THR	0	0.037	0.029	3.240	0.650	0.335	-0.001	0.689	-0.373	0.000
5	A	8	ARG	1	0.839	0.931	5.272	1.523	1.612	-0.001	-0.003	-0.085	0.000
6	A	9	PHE	0	-0.023	-0.008	6.078	0.310	0.310	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.012	0.016	7.968	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	11	PHE	0	-0.004	-0.013	6.289	0.062	0.062	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.004	-0.013	9.623	0.059	0.059	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.045	0.001	9.086	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.017	0.004	9.030	0.021	0.021	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.010	0.025	7.593	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.011	-0.003	3.791	-0.525	-0.284	0.001	-0.028	-0.214	0.000
14	A	17	GLU	-1	-0.902	-0.960	4.644	0.617	0.703	-0.001	-0.005	-0.080	0.000
15	A	18	ALA	0	0.002	0.019	7.114	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.028	-0.021	2.253	-0.480	-0.488	1.566	-0.420	-1.138	-0.003
17	A	20	LYS	1	0.943	0.972	2.285	-4.458	-4.521	4.055	-1.219	-2.772	0.010
18	A	21	THR	0	-0.008	0.003	3.746	-0.003	0.174	0.006	-0.059	-0.123	0.000
19	A	22	LEU	0	-0.124	-0.048	6.730	0.239	0.239	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.888	0.941	5.723	0.442	0.442	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.022	0.006	4.198	0.496	0.698	-0.001	-0.037	-0.164	0.000
22	A	25	TYR	0	0.072	0.030	2.389	-10.027	-6.951	3.640	-2.967	-3.748	-0.018
23	A	26	LYS	1	0.946	0.964	2.779	-2.306	-0.391	1.184	-1.455	-1.645	-0.021
24	A	27	PRO	0	-0.009	-0.003	4.687	-0.040	0.043	-0.001	-0.003	-0.078	0.000
25	A	28	THR	0	0.019	-0.002	6.852	0.255	0.255	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.822	-0.909	10.234	-0.281	-0.281	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.011	0.003	13.494	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.016	-0.003	8.108	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.897	-0.971	9.981	-0.534	-0.534	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.848	0.939	11.750	0.310	0.310	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.001	0.007	14.023	0.040	0.040	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.001	0.000	8.942	0.022	0.022	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.007	-0.005	11.860	0.029	0.029	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.032	0.026	14.275	0.038	0.038	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.062	0.012	15.264	0.026	0.026	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.070	-0.031	11.591	0.023	0.023	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.797	0.892	16.163	0.389	0.389	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.013	0.000	19.324	0.029	0.029	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.795	-0.866	20.754	-0.284	-0.284	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.074	0.041	21.562	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.076	-0.031	18.015	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.016	0.011	22.658	0.004	0.004	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.012	-0.010	20.545	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.046	-0.034	21.547	0.014	0.014	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.007	-0.028	18.472	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.002	0.017	19.974	0.010	0.010	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.007	-0.023	19.334	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.062	0.022	16.905	0.006	0.006	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.006	-0.001	13.246	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.036	0.017	11.278	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.947	0.975	12.288	0.225	0.225	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.034	-0.008	14.655	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	56	HIS	1	0.802	0.871	9.707	0.835	0.835	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.022	0.022	11.478	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.029	-0.006	12.987	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.019	-0.017	13.001	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.055	-0.022	7.375	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	PRO	0	0.037	0.018	11.237	0.010	0.010	0.000	0.000	0.000	0.000
59	A	62	ILE	0	0.011	0.014	13.293	0.052	0.052	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.051	-0.039	12.791	0.062	0.062	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.848	-0.918	12.139	-0.600	-0.600	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.952	0.974	14.148	0.378	0.378	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.046	0.003	17.669	0.041	0.041	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.887	0.944	19.541	0.227	0.227	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.020	0.001	19.410	0.017	0.017	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.886	-0.943	22.373	-0.191	-0.191	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.876	0.957	25.665	0.170	0.170	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.007	-0.002	26.176	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.873	-0.951	27.199	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.005	0.009	26.224	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.011	-0.002	23.085	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.004	-0.005	21.194	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.030	0.028	23.173	0.009	0.009	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.016	-0.010	19.314	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.011	-0.007	23.497	0.017	0.017	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.029	0.000	24.051	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.024	0.018	26.066	0.010	0.010	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.049	0.031	27.875	0.008	0.008	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.901	0.921	27.459	0.097	0.097	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.918	-0.949	25.525	-0.145	-0.145	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.026	0.008	23.223	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.020	0.013	22.410	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.033	-0.027	22.622	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	87	GLN	0	0.047	0.022	19.581	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.037	0.034	18.035	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.008	-0.003	17.815	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.034	-0.034	17.994	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.818	-0.892	12.994	-0.579	-0.579	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.030	0.004	13.696	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.011	0.005	15.201	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.795	0.900	12.020	0.468	0.468	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.025	0.012	10.053	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.028	-0.005	12.135	0.050	0.050	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.904	0.974	13.509	0.227	0.227	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.021	-0.022	11.175	0.032	0.032	0.000	0.000	0.000	0.000
96	A	99	CYS	0	-0.054	0.001	13.673	0.003	0.003	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.005	-0.006	15.411	0.039	0.039	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.977	0.972	18.011	0.062	0.062	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.916	-0.929	21.367	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.915	0.937	17.574	0.202	0.202	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.016	0.008	18.519	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.027	0.013	16.309	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.020	-0.023	20.091	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.028	0.009	20.210	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.830	0.901	22.271	0.153	0.153	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.004	0.007	24.037	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.040	-0.008	25.804	0.013	0.013	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.019	-0.017	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	GLY	0	-0.014	-0.006	30.578	0.007	0.007	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.026	-0.017	33.531	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.002	-0.020	35.666	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.821	-0.917	38.621	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.942	0.954	40.537	0.049	0.049	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.022	0.032	34.445	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.961	0.981	35.904	0.077	0.077	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.004	0.009	37.188	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.021	-0.006	35.408	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.762	-0.840	31.454	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.991	0.982	33.465	0.083	0.083	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.003	0.003	29.801	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.021	0.019	31.878	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.076	0.018	29.082	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.028	0.013	29.965	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.043	-0.023	25.243	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	HIS	0	0.083	0.066	21.948	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.029	-0.013	18.644	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.035	0.008	22.657	0.011	0.011	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.009	0.009	19.937	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.034	0.012	24.285	0.015	0.015	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.005	0.013	27.171	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.070	0.015	29.514	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.078	0.035	31.637	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.742	0.871	31.779	0.107	0.107	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.040	0.017	27.581	0.004	0.004	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.028	-0.023	32.127	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.859	-0.908	35.552	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.002	-0.011	33.529	0.004	0.004	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.036	-0.002	32.802	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.899	0.953	36.464	0.095	0.095	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-1.004	-1.009	39.012	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.059	-0.030	39.362	0.005	0.005	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.021	0.004	36.072	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.079	-0.041	29.925	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.838	-0.919	32.957	-0.119	-0.119	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.026	-0.025	30.149	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	HIS	0	-0.045	-0.013	30.663	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.004	0.002	29.106	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.082	-0.037	26.174	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.015	0.007	25.524	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.019	0.001	20.278	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.010	0.004	23.907	0.008	0.008	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.040	-0.009	19.937	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.018	0.000	23.204	0.014	0.014	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.777	-0.902	20.588	-0.307	-0.307	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.847	-0.916	22.786	-0.211	-0.211	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.030	-0.027	25.386	0.017	0.017	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.806	-0.862	27.979	-0.143	-0.143	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.081	0.038	28.507	0.009	0.009	0.000	0.000	0.000	0.000
159	A	162	MET	0	-0.083	-0.032	27.205	0.010	0.010	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.044	-0.027	31.232	0.007	0.007	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.913	-0.957	33.768	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	165	MET	0	-0.119	-0.050	32.723	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.009	0.003	35.656	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.040	-0.021	32.502	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.018	0.008	31.284	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	THR	0	0.033	0.018	34.698	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.888	-0.955	34.493	-0.108	-0.108	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.059	0.006	30.098	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.826	-0.873	32.588	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	173	GLN	0	-0.042	-0.022	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.036	-0.007	30.281	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.022	-0.015	31.171	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.068	-0.018	32.232	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.901	0.948	34.745	0.109	0.109	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.044	0.005	27.060	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.011	-0.009	29.975	0.009	0.009	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.971	0.962	31.760	0.103	0.103	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.972	-0.971	29.485	-0.178	-0.178	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.016	0.023	27.254	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	183	GLN	0	0.002	0.013	19.721	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.038	-0.038	24.616	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.047	-0.029	18.521	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.013	0.012	22.538	0.007	0.007	0.000	0.000	0.000	0.000
184	A	187	PHE	0	-0.025	-0.012	17.991	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.009	-0.012	22.772	0.013	0.013	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.002	0.028	24.394	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.030	-0.045	25.347	0.008	0.008	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.007	-0.009	27.476	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.032	0.021	30.714	0.008	0.008	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.770	-0.878	34.137	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.917	0.946	37.103	0.078	0.078	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.032	0.027	30.188	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.887	0.915	33.608	0.098	0.098	0.000	0.000	0.000	0.000
194	A	197	PRO	0	0.015	0.018	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.020	0.019	29.557	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.032	-0.003	28.810	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.926	0.970	31.810	0.104	0.104	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.811	0.901	34.355	0.115	0.115	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.014	-0.032	31.071	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.052	-0.008	26.995	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.941	-0.962	30.488	-0.118	-0.118	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.064	-0.034	27.903	0.008	0.008	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.016	0.014	26.304	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.002	-0.018	21.074	0.018	0.018	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.001	0.004	23.617	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.009	-0.014	18.264	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	210	HIS	0	0.061	0.025	21.663	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.040	-0.026	17.019	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.013	0.016	20.252	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)