FMO DATABASE

FMODB ID: G5261

Calculation Name: 1Z3X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z3X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DIJ1

Base Structure: X-ray

Registration Date: 2023-09-23

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3065459.621411
FMO2-HF: Nuclear repulsion	2971060.480605
FMO2-HF: Total energy	-94399.140806
FMO2-MP2: Total energy	-94680.056317

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2:PRO)

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.
-3.755	-0.797	0.015	-1.241	-1.732	-0.003

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.038

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	0	PHE	0	0.049	0.031	3.334	-1.522	0.622	-0.007	-0.887	-1.249	0.000
4	A	1	MET	0	-0.038	-0.026	3.449	-1.242	-0.428	0.022	-0.354	-0.483	-0.003
5	A	2	VAL	0	-0.040	-0.020	5.654	0.408	0.408	0.000	0.000	0.000	0.000
6	A	3	THR	0	0.042	0.000	7.870	0.024	0.024	0.000	0.000	0.000	0.000
7	A	4	THR	0	-0.068	-0.060	11.615	0.032	0.032	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-0.878	-0.945	14.842	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	6	PRO	0	-0.012	0.003	14.469	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.005	0.006	15.518	0.028	0.028	0.000	0.000	0.000	0.000
11	A	8	LEU	0	-0.056	-0.048	15.236	0.019	0.019	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.017	0.011	11.793	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.900	-0.950	12.130	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.040	-0.022	14.502	0.009	0.009	0.000	0.000	0.000	0.000
15	A	12	GLN	0	0.008	-0.003	8.752	0.053	0.053	0.000	0.000	0.000	0.000
16	A	13	GLU	-1	-0.869	-0.923	9.176	0.165	0.165	0.000	0.000	0.000	0.000
17	A	14	GLN	0	0.007	0.003	11.050	0.031	0.031	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.055	-0.025	13.531	0.030	0.030	0.000	0.000	0.000	0.000
19	A	16	TYR	0	-0.092	-0.081	8.530	0.085	0.085	0.000	0.000	0.000	0.000
20	A	17	ASN	0	-0.023	-0.009	7.902	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	18	GLY	0	-0.002	0.020	12.237	0.063	0.063	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.019	-0.018	15.831	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.788	-0.916	19.007	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.916	0.956	21.071	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	22	SER	0	0.016	-0.003	18.391	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	23	GLN	0	-0.009	0.006	14.912	0.003	0.003	0.000	0.000	0.000	0.000
27	A	24	LEU	0	-0.013	-0.020	18.488	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.021	-0.009	21.911	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.040	0.032	17.129	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	27	MET	0	-0.006	0.009	18.643	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	28	SER	0	0.002	0.002	19.496	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.018	-0.001	20.770	0.004	0.004	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.037	0.027	15.346	0.000	0.000	0.000	0.000	0.000	0.000
34	A	31	SER	0	-0.062	-0.028	19.564	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	32	THR	0	-0.077	-0.046	22.334	0.011	0.011	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.011	-0.001	19.865	0.010	0.010	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.010	0.005	20.849	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	35	THR	0	-0.010	-0.037	19.938	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.773	-0.829	13.818	-0.522	-0.522	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.036	0.022	16.021	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	38	TYR	0	-0.020	-0.041	17.124	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	39	HIS	0	0.015	0.013	11.940	0.047	0.047	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.038	0.016	11.727	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.041	-0.008	13.238	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	42	GLN	0	-0.024	-0.018	15.453	0.042	0.042	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.802	-0.890	10.087	-1.097	-1.097	0.000	0.000	0.000	0.000
47	A	44	PHE	0	0.050	0.041	11.597	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	45	LEU	0	-0.047	0.001	12.805	0.038	0.038	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.776	0.891	10.971	1.079	1.079	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.781	-0.865	8.308	-1.620	-1.620	0.000	0.000	0.000	0.000
51	A	48	SER	0	-0.036	-0.042	11.034	0.117	0.117	0.000	0.000	0.000	0.000
52	A	49	ALA	0	-0.083	-0.039	13.339	0.109	0.109	0.000	0.000	0.000	0.000
53	A	50	THR	0	-0.047	-0.026	10.267	0.097	0.097	0.000	0.000	0.000	0.000
54	A	51	PHE	0	-0.028	-0.006	10.100	0.112	0.112	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.015	0.011	14.057	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.015	-0.024	16.178	0.048	0.048	0.000	0.000	0.000	0.000
57	A	54	PRO	0	-0.005	-0.020	18.632	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	55	PRO	0	0.041	0.033	17.227	0.018	0.018	0.000	0.000	0.000	0.000
59	A	56	ALA	0	0.029	0.026	20.104	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	57	PRO	0	0.028	0.007	22.153	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	58	TRP	0	-0.048	-0.017	23.807	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.017	0.015	18.038	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.937	0.939	16.306	0.321	0.321	0.000	0.000	0.000	0.000
64	A	61	GLY	0	-0.007	0.006	20.359	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	62	GLN	0	0.047	0.018	23.212	0.003	0.003	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.052	0.021	18.625	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	64	TYR	0	0.013	-0.001	20.729	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.756	0.864	22.499	0.114	0.114	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.047	-0.023	21.883	0.007	0.007	0.000	0.000	0.000	0.000
70	A	67	LEU	0	-0.021	-0.012	18.412	0.002	0.002	0.000	0.000	0.000	0.000
71	A	68	PHE	0	-0.018	-0.016	22.866	0.009	0.009	0.000	0.000	0.000	0.000
72	A	69	HIS	0	-0.047	-0.027	26.245	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.004	0.020	23.695	0.010	0.010	0.000	0.000	0.000	0.000
74	A	71	PRO	0	-0.014	-0.010	26.152	0.002	0.002	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.858	-0.904	23.149	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	73	ALA	0	0.030	-0.003	25.646	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	74	SER	0	0.000	-0.004	21.333	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	VAL	0	0.058	0.039	20.555	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	76	GLN	0	-0.043	-0.033	22.462	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	77	ALA	0	-0.024	-0.001	24.049	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	PHE	0	0.030	0.014	16.907	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	LEU	0	0.006	-0.007	21.423	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	80	GLN	0	-0.036	-0.013	23.505	0.013	0.013	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.067	-0.040	22.367	0.013	0.013	0.000	0.000	0.000	0.000
85	A	82	HIS	0	-0.037	-0.013	18.871	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	83	TYR	0	-0.031	-0.013	17.451	0.012	0.012	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.045	0.034	24.116	0.016	0.016	0.000	0.000	0.000	0.000
88	A	85	GLN	0	-0.098	-0.057	27.566	0.013	0.013	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.013	0.007	26.346	0.011	0.011	0.000	0.000	0.000	0.000
90	A	87	VAL	0	0.003	-0.012	21.569	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	88	ILE	0	-0.064	-0.021	23.605	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	89	PRO	0	-0.008	-0.012	24.446	0.005	0.005	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.006	0.009	27.202	0.013	0.013	0.000	0.000	0.000	0.000
94	A	91	ARG	1	0.957	0.973	25.836	0.087	0.087	0.000	0.000	0.000	0.000
95	A	92	SER	0	-0.034	-0.048	32.650	0.004	0.004	0.000	0.000	0.000	0.000
96	A	93	ASP	-1	-0.851	-0.936	36.412	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.775	0.866	38.863	0.040	0.040	0.000	0.000	0.000	0.000
98	A	95	GLY	0	0.005	0.017	39.303	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	VAL	0	-0.039	-0.010	39.206	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	97	ASP	-1	-0.832	-0.899	36.723	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	98	TYR	0	-0.011	-0.064	34.380	0.005	0.005	0.000	0.000	0.000	0.000
102	A	99	GLN	0	0.030	0.001	33.053	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	100	GLU	-1	-0.855	-0.916	34.194	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.011	-0.002	35.510	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.033	0.009	30.651	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	LYS	1	0.886	0.940	31.797	0.105	0.105	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.035	-0.028	33.278	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	LEU	0	-0.017	-0.003	32.447	0.002	0.002	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.025	0.038	27.620	0.002	0.002	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.040	0.029	30.498	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.890	-0.945	31.564	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.842	0.926	34.575	0.093	0.093	0.000	0.000	0.000	0.000
113	A	110	PHE	0	0.049	0.012	33.182	0.003	0.003	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.838	-0.914	38.666	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	112	ALA	0	-0.027	-0.023	40.633	0.002	0.002	0.000	0.000	0.000	0.000
116	A	113	ALA	0	0.043	0.026	37.490	0.001	0.001	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.794	-0.896	39.416	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.852	0.920	41.731	0.053	0.053	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.012	0.010	39.233	0.002	0.002	0.000	0.000	0.000	0.000
120	A	117	THR	0	0.021	0.001	39.538	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.001	0.004	41.491	0.003	0.003	0.000	0.000	0.000	0.000
122	A	119	GLN	0	-0.039	-0.028	44.931	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	LYS	1	0.843	0.913	40.191	0.065	0.065	0.000	0.000	0.000	0.000
124	A	121	LEU	0	0.017	0.018	41.209	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	CYS	0	-0.078	-0.037	44.324	0.003	0.003	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.839	-0.919	43.106	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.015	0.010	40.481	0.002	0.002	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.017	0.015	44.705	0.002	0.002	0.000	0.000	0.000	0.000
129	A	126	GLY	0	-0.004	0.016	47.957	0.002	0.002	0.000	0.000	0.000	0.000
130	A	127	PRO	0	0.050	0.004	49.756	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.019	-0.005	52.362	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.068	0.029	50.660	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	GLN	0	0.015	0.014	47.512	0.001	0.001	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.923	0.964	51.081	0.028	0.028	0.000	0.000	0.000	0.000
135	A	132	ARG	1	0.725	0.818	53.202	0.025	0.025	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.901	0.957	51.755	0.035	0.035	0.000	0.000	0.000	0.000
137	A	134	TRP	0	-0.010	-0.013	51.381	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.035	0.026	47.022	0.000	0.000	0.000	0.000	0.000	0.000
139	A	136	TYR	0	-0.009	-0.004	51.412	0.001	0.001	0.000	0.000	0.000	0.000
140	A	137	PHE	0	0.014	-0.010	50.400	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	138	THR	0	0.045	0.030	49.807	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	GLU	-1	-0.746	-0.832	49.528	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	140	VAL	0	-0.021	-0.012	45.135	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.884	-0.968	45.121	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.085	-0.043	45.344	0.000	0.000	0.000	0.000	0.000	0.000
146	A	143	LEU	0	-0.043	0.005	42.144	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	144	PRO	0	0.029	0.010	39.256	0.002	0.002	0.000	0.000	0.000	0.000
148	A	145	ILE	0	0.020	0.010	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	146	PRO	0	0.020	0.014	33.883	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	147	ASP	-1	-0.688	-0.791	34.235	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.029	0.015	36.189	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	149	GLN	0	-0.035	-0.029	31.717	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	150	THR	0	-0.013	0.016	31.591	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	151	ILE	0	0.001	0.000	32.484	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	152	ASP	-1	-0.792	-0.871	33.163	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	153	GLN	0	0.013	0.001	27.157	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	154	LEU	0	-0.003	0.012	29.315	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	155	TRP	0	-0.009	-0.021	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	156	LEU	0	-0.028	0.021	29.006	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	ALA	0	-0.006	-0.006	26.455	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	PHE	0	0.015	0.007	26.540	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	159	SER	0	0.009	-0.020	29.629	0.005	0.005	0.000	0.000	0.000	0.000
163	A	160	LEU	0	0.000	-0.002	26.423	0.009	0.009	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.062	0.028	28.550	0.009	0.009	0.000	0.000	0.000	0.000
165	A	162	ARG	1	0.766	0.877	29.696	0.048	0.048	0.000	0.000	0.000	0.000
166	A	163	PHE	0	-0.020	-0.023	33.203	0.006	0.006	0.000	0.000	0.000	0.000
167	A	164	GLY	0	0.070	0.029	33.648	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	165	TYR	0	0.023	0.004	35.852	0.003	0.003	0.000	0.000	0.000	0.000
169	A	166	SER	0	-0.025	-0.046	33.286	0.006	0.006	0.000	0.000	0.000	0.000
170	A	167	VAL	0	0.005	0.004	33.175	0.007	0.007	0.000	0.000	0.000	0.000
171	A	168	GLN	0	-0.043	-0.045	35.676	0.005	0.005	0.000	0.000	0.000	0.000
172	A	169	ARG	1	0.901	0.961	37.472	0.004	0.004	0.000	0.000	0.000	0.000
173	A	170	GLN	0	0.009	0.001	34.168	0.003	0.003	0.000	0.000	0.000	0.000
174	A	171	LEU	0	-0.023	-0.010	37.575	0.004	0.004	0.000	0.000	0.000	0.000
175	A	172	TRP	0	0.033	0.024	39.731	0.003	0.003	0.000	0.000	0.000	0.000
176	A	173	LEU	0	-0.009	-0.011	38.975	0.002	0.002	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.003	0.011	40.444	0.003	0.003	0.000	0.000	0.000	0.000
178	A	175	CYS	0	-0.120	-0.061	41.273	0.001	0.001	0.000	0.000	0.000	0.000
179	A	176	GLY	0	-0.007	-0.018	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	177	GLN	0	-0.027	-0.005	45.225	0.002	0.002	0.000	0.000	0.000	0.000
181	A	178	ASN	0	-0.048	-0.017	46.932	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	TRP	0	0.051	0.002	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	180	ASP	-1	-0.867	-0.923	49.425	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.941	0.961	47.218	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	182	LEU	0	0.003	0.018	42.777	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	183	TRP	0	0.007	-0.012	45.550	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.896	-0.949	47.471	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.904	0.967	40.005	0.000	0.000	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.027	-0.013	41.268	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	187	GLY	0	0.034	0.031	43.110	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	188	TRP	0	-0.068	-0.055	43.657	0.000	0.000	0.000	0.000	0.000	0.000
192	A	189	ARG	1	0.881	0.943	48.131	0.012	0.012	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.001	0.003	50.793	0.000	0.000	0.000	0.000	0.000	0.000
194	A	191	GLY	0	0.033	0.011	53.383	0.000	0.000	0.000	0.000	0.000	0.000
195	A	192	LYS	1	0.942	0.960	55.769	0.008	0.008	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.753	0.849	54.933	0.020	0.020	0.000	0.000	0.000	0.000
197	A	194	TRP	0	0.059	0.026	51.210	0.000	0.000	0.000	0.000	0.000	0.000
198	A	195	PRO	0	0.028	0.020	49.348	0.000	0.000	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.919	0.972	52.346	0.026	0.026	0.000	0.000	0.000	0.000
200	A	197	TYR	0	-0.003	0.037	46.437	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	198	PRO	0	0.010	-0.017	47.778	0.001	0.001	0.000	0.000	0.000	0.000
202	A	199	ASN	0	0.012	-0.026	48.279	0.000	0.000	0.000	0.000	0.000	0.000
203	A	200	GLU	-1	-0.761	-0.833	49.402	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	201	PHE	0	-0.009	0.001	45.283	0.002	0.002	0.000	0.000	0.000	0.000
205	A	202	ILE	0	0.009	0.006	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	203	TRP	0	-0.034	-0.030	40.953	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	204	ASP	-1	-0.766	-0.859	37.380	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.004	-0.007	31.485	0.004	0.004	0.000	0.000	0.000	0.000
209	A	206	SER	0	-0.086	-0.061	35.475	0.005	0.005	0.000	0.000	0.000	0.000
210	A	207	ALA	0	-0.017	0.009	37.890	0.005	0.005	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.019	0.012	37.968	0.000	0.000	0.000	0.000	0.000	0.000
212	A	209	ARG	1	0.955	0.969	30.112	0.022	0.022	0.000	0.000	0.000	0.000
213	A	210	GLY	0	0.027	-0.003	36.940	0.004	0.004	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.066	-0.005	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	212	LEU	0	0.018	0.036	38.615	0.000	0.000	0.000	0.000	0.000	0.000
216	A	213	PRO	0	0.061	0.012	37.803	0.000	0.000	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.023	-0.002	40.756	0.004	0.004	0.000	0.000	0.000	0.000
218	A	215	THR	0	-0.018	-0.006	44.541	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	216	ASN	0	-0.019	-0.009	46.817	0.003	0.003	0.000	0.000	0.000	0.000
220	A	217	GLN	0	0.085	0.022	48.783	0.002	0.002	0.000	0.000	0.000	0.000
221	A	218	LEU	0	-0.031	-0.009	52.416	0.002	0.002	0.000	0.000	0.000	0.000
222	A	219	ARG	1	0.885	0.949	54.879	0.022	0.022	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.008	0.016	55.208	0.001	0.001	0.000	0.000	0.000	0.000
224	A	221	VAL	0	0.041	0.018	49.945	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	222	GLN	0	-0.006	0.002	50.377	0.000	0.000	0.000	0.000	0.000	0.000
226	A	223	VAL	0	0.043	0.018	47.863	0.000	0.000	0.000	0.000	0.000	0.000
227	A	224	LEU	0	0.044	0.024	43.866	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	225	ASN	0	0.009	-0.001	45.634	0.002	0.002	0.000	0.000	0.000	0.000
229	A	226	ALA	0	0.013	0.008	46.268	0.001	0.001	0.000	0.000	0.000	0.000
230	A	227	LEU	0	0.007	0.010	42.119	0.000	0.000	0.000	0.000	0.000	0.000
231	A	228	LEU	0	-0.040	-0.011	40.811	0.000	0.000	0.000	0.000	0.000	0.000
232	A	229	ASN	0	-0.061	-0.041	41.453	0.005	0.005	0.000	0.000	0.000	0.000
233	A	230	HIS	0	0.037	0.049	40.301	0.002	0.002	0.000	0.000	0.000	0.000
234	A	231	PRO	0	0.039	0.004	39.638	0.001	0.001	0.000	0.000	0.000	0.000
235	A	232	ALA	0	0.009	0.006	36.128	0.001	0.001	0.000	0.000	0.000	0.000
236	A	233	TRP	0	-0.053	-0.048	34.532	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	234	THR	0	-0.048	-0.022	34.924	0.003	0.003	0.000	0.000	0.000	0.000
238	A	235	ALA	0	-0.032	0.013	31.456	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)