FMO DATABASE

FMODB ID: 53K5Z

Calculation Name: 4UY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UY3

Chain ID: A

ChEMBL ID:

UniProt ID: A7X3E7

Base Structure: X-ray

Registration Date: 2023-06-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1929434.790622
FMO2-HF: Nuclear repulsion	1848985.481925
FMO2-HF: Total energy	-80449.308698
FMO2-MP2: Total energy	-80682.602125

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:23:MET)

Summations of interaction energy for fragment #1(A:23:MET)

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.
-17.486	-22.241	26.979	-9.289	-12.935	0.005

Interaction energy analysis for fragmet #1(A:23:MET)

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 : 0.029

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	25	SER	0	0.017	0.018	3.220	-2.687	-0.450	0.000	-0.984	-1.253	0.000
4	A	26	ASN	0	0.021	-0.002	2.360	-0.842	-0.592	3.788	-1.409	-2.629	-0.018
5	A	27	LYS	1	0.927	0.932	2.227	-11.712	-20.887	20.430	-5.869	-5.386	0.036
6	A	28	ARG	1	0.885	0.941	5.179	1.011	1.149	-0.001	-0.010	-0.127	0.000
7	A	29	GLN	0	0.057	0.028	7.709	0.019	0.019	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.046	-0.013	7.484	0.174	0.174	0.000	0.000	0.000	0.000
9	A	31	ILE	0	0.023	0.016	9.153	0.068	0.068	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.919	-0.974	11.243	-0.788	-0.788	0.000	0.000	0.000	0.000
11	A	33	LYS	1	0.992	1.000	13.171	0.162	0.162	0.000	0.000	0.000	0.000
12	A	34	ALA	0	-0.004	0.003	14.589	0.043	0.043	0.000	0.000	0.000	0.000
13	A	35	ILE	0	0.008	-0.002	15.531	0.019	0.019	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.978	-0.988	17.053	-0.241	-0.241	0.000	0.000	0.000	0.000
15	A	37	ARG	1	0.751	0.831	19.018	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	38	LYS	1	0.833	0.889	20.422	0.069	0.069	0.000	0.000	0.000	0.000
17	A	39	ASN	0	-0.035	-0.028	21.671	0.016	0.016	0.000	0.000	0.000	0.000
18	A	40	GLU	-1	-0.945	-0.964	22.512	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	41	ILE	0	0.014	0.014	24.172	0.009	0.009	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.863	-0.912	26.304	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.132	-0.076	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	44	LEU	0	0.007	0.018	28.997	0.001	0.001	0.000	0.000	0.000	0.000
23	A	45	PRO	0	-0.016	0.005	32.116	0.002	0.002	0.000	0.000	0.000	0.000
24	A	46	PHE	0	0.037	0.002	31.963	0.003	0.003	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.854	-0.921	37.223	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.003	-0.012	37.783	0.003	0.003	0.000	0.000	0.000	0.000
27	A	49	ASN	0	0.020	0.004	39.347	0.000	0.000	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.041	0.021	40.971	0.001	0.001	0.000	0.000	0.000	0.000
29	A	51	ALA	0	-0.046	-0.023	43.473	0.001	0.001	0.000	0.000	0.000	0.000
30	A	52	GLN	0	-0.033	0.002	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	53	LEU	0	0.055	0.026	46.507	0.000	0.000	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.109	-0.078	48.753	0.000	0.000	0.000	0.000	0.000	0.000
33	A	55	LYS	1	0.854	0.928	48.804	0.013	0.013	0.000	0.000	0.000	0.000
34	A	56	LEU	0	0.031	0.038	50.773	0.000	0.000	0.000	0.000	0.000	0.000
35	A	57	ASN	0	0.003	-0.004	53.971	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	58	LEU	0	-0.018	0.012	50.049	0.001	0.001	0.000	0.000	0.000	0.000
37	A	59	LYS	1	0.778	0.862	53.965	0.000	0.000	0.000	0.000	0.000	0.000
38	A	60	GLY	0	0.087	0.046	55.035	0.000	0.000	0.000	0.000	0.000	0.000
39	A	61	GLU	-1	-0.778	-0.869	53.502	0.009	0.009	0.000	0.000	0.000	0.000
40	A	62	THR	0	0.032	0.021	51.076	0.001	0.001	0.000	0.000	0.000	0.000
41	A	63	LYS	1	0.807	0.881	50.142	0.000	0.000	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.033	-0.026	49.809	0.000	0.000	0.000	0.000	0.000	0.000
43	A	65	LYS	1	0.875	0.921	43.262	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	66	TYR	0	0.010	0.000	45.845	0.000	0.000	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.835	-0.909	45.062	0.001	0.001	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.017	0.000	44.862	0.000	0.000	0.000	0.000	0.000	0.000
47	A	69	MET	0	0.010	0.031	41.257	0.001	0.001	0.000	0.000	0.000	0.000
48	A	70	LYS	1	0.838	0.920	40.359	0.007	0.007	0.000	0.000	0.000	0.000
49	A	71	LYS	1	0.780	0.877	40.111	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	72	ASP	-1	-0.833	-0.923	38.664	0.017	0.017	0.000	0.000	0.000	0.000
51	A	73	ASN	0	0.029	0.017	35.868	0.004	0.004	0.000	0.000	0.000	0.000
52	A	74	VAL	0	-0.018	0.016	34.970	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	75	GLU	-1	-0.829	-0.907	34.807	0.020	0.020	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.020	-0.023	32.616	0.005	0.005	0.000	0.000	0.000	0.000
55	A	77	THR	0	0.012	-0.005	30.764	0.001	0.001	0.000	0.000	0.000	0.000
56	A	78	ASN	0	-0.073	-0.055	29.757	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.871	0.940	29.803	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	80	TYR	0	-0.005	-0.004	26.924	0.011	0.011	0.000	0.000	0.000	0.000
59	A	81	LEU	0	0.046	0.036	24.979	0.002	0.002	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.007	-0.005	25.100	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	83	PRO	0	-0.009	-0.010	24.058	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	84	VAL	0	0.000	0.008	20.272	0.006	0.006	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.883	-0.939	19.721	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.958	-0.975	19.680	0.023	0.023	0.000	0.000	0.000	0.000
65	A	87	LYS	1	0.761	0.855	17.908	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.033	0.009	15.341	0.007	0.007	0.000	0.000	0.000	0.000
67	A	89	HIS	0	-0.056	-0.025	14.551	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	90	ASN	0	-0.014	-0.025	15.094	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.024	0.019	11.310	0.016	0.016	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.882	-0.920	10.394	-0.247	-0.247	0.000	0.000	0.000	0.000
71	A	93	ALA	0	0.004	0.004	10.834	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	94	LEU	0	-0.026	-0.021	10.933	0.030	0.030	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.046	-0.003	4.207	-0.209	-0.070	-0.001	-0.025	-0.112	0.000
74	A	96	ASP	-1	-0.756	-0.858	6.972	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	97	LYS	1	0.862	0.944	9.165	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	98	PHE	0	-0.011	-0.020	4.522	0.054	0.185	-0.001	-0.006	-0.124	0.000
77	A	99	SER	0	-0.024	0.009	6.788	0.007	0.007	0.000	0.000	0.000	0.000
78	A	100	PHE	0	-0.005	-0.026	2.647	-3.024	-1.499	2.764	-0.986	-3.304	-0.013
79	A	101	ASN	0	0.024	0.009	6.441	0.281	0.281	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.038	0.038	9.442	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.048	-0.047	8.040	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	104	GLN	0	-0.064	-0.051	8.702	0.138	0.138	0.000	0.000	0.000	0.000
83	A	105	SER	0	0.021	-0.001	10.356	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.821	-0.882	13.516	0.097	0.097	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.003	-0.008	11.529	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.853	-0.913	14.048	0.444	0.444	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.800	-0.887	16.066	0.139	0.139	0.000	0.000	0.000	0.000
88	A	110	ALA	0	-0.026	-0.016	17.048	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	111	ASN	0	-0.044	-0.029	16.161	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.891	-0.923	19.508	0.123	0.123	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.053	-0.016	21.562	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	114	MET	0	0.002	0.005	18.671	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	115	ASP	-1	-0.816	-0.890	22.681	0.077	0.077	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.060	-0.039	25.148	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	117	TYR	0	-0.038	-0.025	27.019	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.793	-0.867	24.722	0.002	0.002	0.000	0.000	0.000	0.000
97	A	119	GLN	0	-0.004	-0.003	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	120	SER	0	-0.076	-0.055	31.140	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	121	TYR	0	0.023	0.001	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	122	GLN	0	-0.015	-0.014	31.169	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.057	-0.031	34.693	0.002	0.002	0.000	0.000	0.000	0.000
102	A	124	GLN	0	0.031	0.000	36.990	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.001	0.017	35.545	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.920	-0.936	39.056	0.020	0.020	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.777	-0.880	40.906	0.016	0.016	0.000	0.000	0.000	0.000
106	A	128	VAL	0	-0.043	-0.029	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	129	ASN	0	-0.058	-0.044	42.040	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.942	-0.953	45.122	0.013	0.013	0.000	0.000	0.000	0.000
109	A	131	ILE	0	-0.010	-0.002	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	132	ILE	0	-0.010	-0.013	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	133	ALA	0	-0.007	0.004	48.947	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	134	LEU	0	0.016	0.005	50.756	0.000	0.000	0.000	0.000	0.000	0.000
113	A	135	TYR	0	-0.027	-0.039	52.853	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.770	0.883	53.038	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	137	ASP	-1	-0.840	-0.924	54.259	0.004	0.004	0.000	0.000	0.000	0.000
116	A	138	ASN	0	-0.030	-0.022	56.609	0.001	0.001	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.717	-0.837	58.753	0.000	0.000	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.853	-0.901	57.164	0.000	0.000	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.033	-0.015	59.510	0.000	0.000	0.000	0.000	0.000	0.000
120	A	142	TYR	0	-0.026	-0.038	62.571	0.000	0.000	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.868	-0.936	63.916	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	144	LYS	1	0.838	0.912	64.981	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	145	CYS	0	-0.055	-0.021	66.126	0.000	0.000	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.904	0.944	66.790	0.000	0.000	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.041	0.002	69.398	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	148	ASP	-1	-0.759	-0.865	70.047	0.004	0.004	0.000	0.000	0.000	0.000
127	A	149	TYR	0	-0.030	-0.049	72.442	0.000	0.000	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.872	0.918	72.417	0.000	0.000	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.898	-0.933	73.847	0.002	0.002	0.000	0.000	0.000	0.000
130	A	152	MET	0	-0.010	-0.004	75.031	0.000	0.000	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.819	0.898	78.319	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	154	ARG	1	0.855	0.920	80.168	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	155	ASP	-1	-0.829	-0.911	80.616	0.002	0.002	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.035	0.011	82.179	0.000	0.000	0.000	0.000	0.000	0.000
135	A	157	LEU	0	-0.042	-0.022	84.134	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	ALA	0	-0.065	-0.026	85.833	0.000	0.000	0.000	0.000	0.000	0.000
137	A	159	ASN	0	-0.047	-0.031	84.263	0.000	0.000	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.861	0.916	87.672	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	161	HIS	0	-0.009	-0.009	89.290	0.000	0.000	0.000	0.000	0.000	0.000
140	A	162	GLN	0	-0.030	-0.012	84.779	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	PHE	0	-0.002	0.009	82.532	0.000	0.000	0.000	0.000	0.000	0.000
142	A	164	GLY	0	-0.012	0.001	87.735	0.000	0.000	0.000	0.000	0.000	0.000
143	A	165	GLU	-1	-0.945	-0.987	90.613	0.005	0.005	0.000	0.000	0.000	0.000
144	A	166	ALA	0	-0.007	0.000	85.830	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	0.022	0.020	86.235	0.000	0.000	0.000	0.000	0.000	0.000
146	A	168	SER	0	0.042	0.010	86.379	0.000	0.000	0.000	0.000	0.000	0.000
147	A	169	LEU	0	-0.014	0.017	84.484	0.000	0.000	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.037	0.015	81.345	0.000	0.000	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.847	-0.907	81.732	0.003	0.003	0.000	0.000	0.000	0.000
150	A	172	THR	0	-0.018	-0.026	82.734	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	GLU	-1	-0.871	-0.900	78.468	0.006	0.006	0.000	0.000	0.000	0.000
152	A	174	ILE	0	0.008	-0.005	77.854	0.000	0.000	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.808	-0.890	77.732	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	LYS	1	0.747	0.841	76.666	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	177	PHE	0	-0.011	-0.019	73.391	0.000	0.000	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.803	-0.851	73.236	0.001	0.001	0.000	0.000	0.000	0.000
157	A	179	PRO	0	0.038	0.020	73.684	0.000	0.000	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.841	0.922	68.755	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	181	LEU	0	0.008	0.014	69.118	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	GLU	-1	-0.901	-0.955	68.797	0.001	0.001	0.000	0.000	0.000	0.000
161	A	183	GLN	0	-0.004	-0.025	68.249	0.000	0.000	0.000	0.000	0.000	0.000
162	A	184	TYR	0	-0.028	-0.033	60.977	0.001	0.001	0.000	0.000	0.000	0.000
163	A	185	GLU	-1	-0.749	-0.851	64.065	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.028	-0.005	64.509	0.000	0.000	0.000	0.000	0.000	0.000
165	A	187	LEU	0	-0.016	-0.007	61.823	0.000	0.000	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.816	0.901	59.871	0.001	0.001	0.000	0.000	0.000	0.000
167	A	189	ALA	0	-0.001	0.015	59.698	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	190	ASP	-1	-0.900	-0.953	60.596	0.001	0.001	0.000	0.000	0.000	0.000
169	A	191	GLY	0	0.002	0.005	56.640	0.000	0.000	0.000	0.000	0.000	0.000
170	A	192	ASN	0	-0.031	-0.006	55.787	0.001	0.001	0.000	0.000	0.000	0.000
171	A	193	TYR	0	0.080	0.024	49.823	0.000	0.000	0.000	0.000	0.000	0.000
172	A	194	VAL	0	0.040	0.031	53.083	0.000	0.000	0.000	0.000	0.000	0.000
173	A	195	GLN	0	-0.091	-0.066	56.027	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	ALA	0	0.000	-0.003	59.258	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	HIS	0	-0.006	0.009	56.508	0.001	0.001	0.000	0.000	0.000	0.000
176	A	198	ASN	0	0.000	-0.011	57.660	0.000	0.000	0.000	0.000	0.000	0.000
177	A	199	HIS	0	-0.089	-0.042	60.762	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	ILE	0	0.001	-0.001	61.379	0.000	0.000	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.026	0.018	60.664	0.000	0.000	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.021	-0.014	62.819	0.000	0.000	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.025	-0.014	65.734	0.000	0.000	0.000	0.000	0.000	0.000
182	A	204	ASN	0	0.086	0.026	63.793	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	205	GLU	-1	-0.825	-0.869	65.229	0.009	0.009	0.000	0.000	0.000	0.000
184	A	206	GLN	0	0.039	0.019	67.283	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	MET	0	-0.038	0.002	70.310	0.000	0.000	0.000	0.000	0.000	0.000
186	A	208	LYS	1	0.830	0.904	65.172	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	209	GLN	0	-0.055	-0.045	68.398	0.000	0.000	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.013	0.009	72.497	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.811	0.863	71.329	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	212	SER	0	-0.021	-0.016	72.472	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	TYR	0	-0.030	-0.010	75.335	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	MET	0	-0.067	-0.019	78.343	0.000	0.000	0.000	0.000	0.000	0.000
193	A	215	HIS	0	-0.057	-0.015	75.783	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	GLY	0	-0.020	-0.010	80.382	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:MET)