FMO DATABASE

FMODB ID: JLLQ9

Calculation Name: 4I6L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I6L

Chain ID: A

ChEMBL ID:

UniProt ID: Q96FW1

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2855484.894309
FMO2-HF: Nuclear repulsion	2766068.274114
FMO2-HF: Total energy	-89416.620194
FMO2-MP2: Total energy	-89680.42663

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:43:GLY)

Summations of interaction energy for fragment #1(A:43:GLY)

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.
-0.443	1.293	0.003	-0.765	-0.973	0.002

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.003

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	45	ASN	0	0.005	0.000	3.462	-0.419	1.007	0.003	-0.690	-0.738	0.002
4	A	46	PRO	0	0.023	0.030	3.967	0.460	0.754	0.001	-0.072	-0.223	0.000
5	A	47	LEU	0	-0.012	0.006	5.042	0.303	0.319	-0.001	-0.003	-0.012	0.000
6	A	48	VAL	0	0.018	0.004	8.394	0.151	0.151	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.021	0.001	7.988	-0.186	-0.186	0.000	0.000	0.000	0.000
8	A	50	GLU	-1	-0.757	-0.908	8.802	-0.533	-0.533	0.000	0.000	0.000	0.000
9	A	51	ARG	1	0.851	0.951	10.430	0.325	0.325	0.000	0.000	0.000	0.000
10	A	52	LEU	0	0.009	0.005	10.902	0.011	0.011	0.000	0.000	0.000	0.000
11	A	53	GLU	-1	-0.868	-0.945	14.822	-0.226	-0.226	0.000	0.000	0.000	0.000
12	A	54	LEU	0	0.018	-0.007	17.217	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	55	SER	0	0.000	0.003	18.748	0.006	0.006	0.000	0.000	0.000	0.000
14	A	56	VAL	0	-0.012	-0.024	13.552	0.035	0.035	0.000	0.000	0.000	0.000
15	A	57	LEU	0	0.021	0.016	16.799	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	58	TYR	0	-0.005	-0.006	19.390	0.018	0.018	0.000	0.000	0.000	0.000
17	A	59	LYS	1	0.936	0.978	17.519	0.114	0.114	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.874	-0.921	15.688	-0.360	-0.360	0.000	0.000	0.000	0.000
19	A	61	TYR	0	-0.173	-0.114	18.023	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	62	ALA	0	0.031	0.016	20.500	0.008	0.008	0.000	0.000	0.000	0.000
21	A	63	GLU	-1	-0.925	-0.966	22.617	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	64	ASP	-1	-0.927	-0.943	26.220	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.774	-0.892	24.443	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.053	-0.067	27.919	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	67	ILE	0	-0.030	0.001	29.932	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	68	TYR	0	-0.035	-0.039	25.690	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	69	GLN	0	-0.012	0.003	24.306	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	70	GLN	0	-0.037	-0.033	27.632	0.001	0.001	0.000	0.000	0.000	0.000
29	A	71	LYS	1	0.988	0.986	27.261	0.112	0.112	0.000	0.000	0.000	0.000
30	A	72	ILE	0	0.067	0.049	23.021	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.928	0.979	26.067	0.076	0.076	0.000	0.000	0.000	0.000
32	A	74	ASP	-1	-0.885	-0.924	28.664	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	75	LEU	0	0.047	0.019	23.566	0.002	0.002	0.000	0.000	0.000	0.000
34	A	76	HIS	0	-0.010	-0.013	24.960	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	77	LYS	1	0.807	0.911	26.702	0.097	0.097	0.000	0.000	0.000	0.000
36	A	78	LYS	1	0.775	0.887	28.435	0.136	0.136	0.000	0.000	0.000	0.000
37	A	79	TYR	0	-0.079	-0.065	23.759	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	80	SER	0	0.006	0.010	23.605	0.009	0.009	0.000	0.000	0.000	0.000
39	A	81	TYR	0	-0.006	-0.009	18.533	0.004	0.004	0.000	0.000	0.000	0.000
40	A	82	ILE	0	-0.016	-0.001	15.651	0.021	0.021	0.000	0.000	0.000	0.000
41	A	83	ARG	1	0.795	0.910	12.348	0.550	0.550	0.000	0.000	0.000	0.000
42	A	84	LYS	1	0.880	0.928	11.200	0.652	0.652	0.000	0.000	0.000	0.000
43	A	85	THR	0	0.001	0.010	11.365	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	86	ARG	1	0.831	0.910	6.159	0.741	0.741	0.000	0.000	0.000	0.000
45	A	87	PRO	0	-0.010	0.006	10.722	0.084	0.084	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.803	-0.906	12.790	-0.338	-0.338	0.000	0.000	0.000	0.000
47	A	89	GLY	0	0.020	0.012	14.771	0.040	0.040	0.000	0.000	0.000	0.000
48	A	90	ASN	0	-0.014	-0.018	15.349	0.059	0.059	0.000	0.000	0.000	0.000
49	A	91	SER	0	-0.025	-0.024	15.700	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	92	PHE	0	0.023	0.016	16.687	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	93	TYR	0	0.015	-0.017	19.357	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	94	ARG	1	0.788	0.870	12.295	0.419	0.419	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.009	-0.003	16.407	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	96	PHE	0	-0.002	-0.014	17.467	0.007	0.007	0.000	0.000	0.000	0.000
55	A	97	GLY	0	0.011	0.004	19.438	0.011	0.011	0.000	0.000	0.000	0.000
56	A	98	PHE	0	-0.029	-0.014	15.101	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	SER	0	-0.009	-0.003	17.895	0.023	0.023	0.000	0.000	0.000	0.000
58	A	100	HIS	0	0.037	0.012	20.335	0.012	0.012	0.000	0.000	0.000	0.000
59	A	101	LEU	0	-0.006	-0.009	19.962	0.016	0.016	0.000	0.000	0.000	0.000
60	A	102	GLU	-1	-0.726	-0.836	17.904	-0.361	-0.361	0.000	0.000	0.000	0.000
61	A	103	ALA	0	-0.007	-0.002	21.132	0.013	0.013	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.075	-0.033	24.538	0.018	0.018	0.000	0.000	0.000	0.000
63	A	105	LEU	0	-0.030	0.001	21.115	0.012	0.012	0.000	0.000	0.000	0.000
64	A	106	ASP	-1	-0.912	-0.938	25.711	-0.155	-0.155	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.886	-0.947	28.279	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	108	SER	0	0.043	0.009	30.636	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	LYS	1	0.910	0.955	32.198	0.082	0.082	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.836	-0.913	30.569	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	111	LEU	0	0.046	0.039	27.033	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	GLN	0	-0.051	-0.041	30.275	0.004	0.004	0.000	0.000	0.000	0.000
71	A	113	ARG	1	0.825	0.910	31.973	0.113	0.113	0.000	0.000	0.000	0.000
72	A	114	PHE	0	0.034	0.021	25.409	0.002	0.002	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.871	0.923	29.924	0.098	0.098	0.000	0.000	0.000	0.000
74	A	116	ALA	0	-0.028	-0.017	30.840	0.004	0.004	0.000	0.000	0.000	0.000
75	A	117	VAL	0	-0.032	-0.018	31.913	0.005	0.005	0.000	0.000	0.000	0.000
76	A	118	SER	0	0.023	-0.001	28.439	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	ALA	0	-0.007	0.019	30.457	0.001	0.001	0.000	0.000	0.000	0.000
78	A	120	LYS	1	0.844	0.912	32.461	0.077	0.077	0.000	0.000	0.000	0.000
79	A	121	SER	0	-0.017	-0.021	30.679	0.002	0.002	0.000	0.000	0.000	0.000
80	A	122	LYS	1	0.864	0.930	31.010	0.072	0.072	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.868	-0.951	32.794	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.884	-0.926	35.184	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	125	LEU	0	0.023	0.011	30.213	0.002	0.002	0.000	0.000	0.000	0.000
84	A	126	VAL	0	-0.016	-0.005	34.765	0.003	0.003	0.000	0.000	0.000	0.000
85	A	127	SER	0	-0.064	-0.019	36.786	0.004	0.004	0.000	0.000	0.000	0.000
86	A	128	GLN	0	-0.098	-0.055	36.138	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	GLY	0	-0.031	-0.020	38.391	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	130	PHE	0	-0.061	-0.016	31.336	0.001	0.001	0.000	0.000	0.000	0.000
89	A	131	THR	0	0.010	0.001	33.817	0.003	0.003	0.000	0.000	0.000	0.000
90	A	132	GLU	-1	-0.775	-0.880	32.975	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	133	PHE	0	0.005	-0.010	32.243	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	134	THR	0	-0.065	-0.027	29.362	0.001	0.001	0.000	0.000	0.000	0.000
93	A	135	ILE	0	0.000	-0.007	28.045	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	136	GLU	-1	-0.895	-0.942	27.985	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	137	ASP	-1	-0.858	-0.932	24.597	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	138	PHE	0	-0.070	-0.022	21.513	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	139	HIS	0	-0.016	-0.010	23.948	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	140	ASN	0	0.000	-0.004	25.593	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	141	THR	0	0.008	-0.001	19.527	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	142	PHE	0	-0.017	-0.015	22.035	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	143	MET	0	-0.044	-0.023	23.415	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	144	ASP	-1	-0.879	-0.920	21.897	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	145	LEU	0	0.006	-0.001	17.811	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	146	ILE	0	-0.018	-0.013	21.792	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	147	GLU	-1	-0.862	-0.909	25.013	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	148	GLN	0	-0.037	-0.032	19.284	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	149	VAL	0	0.012	-0.001	22.089	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.829	-0.887	24.218	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	151	LYS	1	0.745	0.861	26.233	0.112	0.112	0.000	0.000	0.000	0.000
110	A	152	GLN	0	-0.091	-0.048	25.396	0.002	0.002	0.000	0.000	0.000	0.000
111	A	153	THR	0	0.009	0.021	19.510	0.005	0.005	0.000	0.000	0.000	0.000
112	A	154	SER	0	-0.042	-0.058	17.856	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.070	0.006	16.077	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	156	ALA	0	-0.006	-0.002	13.849	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	157	ASP	-1	-0.864	-0.897	13.515	-0.310	-0.310	0.000	0.000	0.000	0.000
116	A	158	LEU	0	0.017	0.019	15.341	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	159	LEU	0	-0.032	-0.024	9.930	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.006	0.000	10.555	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	161	SER	0	0.022	0.017	11.369	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	162	PHE	0	0.000	0.000	12.549	0.023	0.023	0.000	0.000	0.000	0.000
121	A	163	ASN	0	-0.077	-0.053	7.267	-0.239	-0.239	0.000	0.000	0.000	0.000
122	A	164	ASP	-1	-0.789	-0.858	8.502	-0.209	-0.209	0.000	0.000	0.000	0.000
123	A	165	GLN	0	-0.025	-0.028	9.915	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	166	SER	0	0.012	0.005	11.773	0.012	0.012	0.000	0.000	0.000	0.000
125	A	167	THR	0	-0.002	-0.025	14.851	0.016	0.016	0.000	0.000	0.000	0.000
126	A	168	SER	0	-0.048	-0.041	12.286	0.022	0.022	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.801	-0.884	14.307	-0.282	-0.282	0.000	0.000	0.000	0.000
128	A	170	TYR	0	-0.022	-0.010	16.234	0.021	0.021	0.000	0.000	0.000	0.000
129	A	171	LEU	0	0.015	0.021	17.501	0.015	0.015	0.000	0.000	0.000	0.000
130	A	172	VAL	0	-0.018	-0.015	16.561	0.015	0.015	0.000	0.000	0.000	0.000
131	A	173	VAL	0	0.021	0.007	19.535	0.016	0.016	0.000	0.000	0.000	0.000
132	A	174	TYR	0	0.019	-0.006	21.996	0.015	0.015	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.007	-0.001	20.523	0.009	0.009	0.000	0.000	0.000	0.000
134	A	176	ARG	1	0.801	0.900	19.837	0.183	0.183	0.000	0.000	0.000	0.000
135	A	177	LEU	0	0.006	0.002	25.110	0.011	0.011	0.000	0.000	0.000	0.000
136	A	178	LEU	0	-0.012	0.006	26.491	0.009	0.009	0.000	0.000	0.000	0.000
137	A	179	THR	0	-0.038	-0.028	26.613	0.006	0.006	0.000	0.000	0.000	0.000
138	A	180	SER	0	-0.035	-0.074	29.115	0.009	0.009	0.000	0.000	0.000	0.000
139	A	181	GLY	0	0.046	0.013	30.991	0.007	0.007	0.000	0.000	0.000	0.000
140	A	182	TYR	0	0.031	0.018	32.637	0.005	0.005	0.000	0.000	0.000	0.000
141	A	183	LEU	0	0.004	0.002	31.114	0.005	0.005	0.000	0.000	0.000	0.000
142	A	184	GLN	0	-0.007	-0.013	33.473	0.010	0.010	0.000	0.000	0.000	0.000
143	A	185	ARG	1	0.837	0.933	36.424	0.080	0.080	0.000	0.000	0.000	0.000
144	A	186	GLU	-1	-0.914	-0.947	37.776	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	187	SER	0	0.007	-0.011	39.418	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	LYS	1	0.806	0.873	40.364	0.049	0.049	0.000	0.000	0.000	0.000
147	A	189	PHE	0	-0.024	0.003	37.826	0.002	0.002	0.000	0.000	0.000	0.000
148	A	190	PHE	0	0.057	-0.003	35.343	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.799	-0.887	38.628	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	192	HIS	0	-0.072	-0.019	40.992	0.002	0.002	0.000	0.000	0.000	0.000
151	A	193	PHE	0	-0.072	-0.029	37.222	0.000	0.000	0.000	0.000	0.000	0.000
152	A	194	ILE	0	-0.056	-0.013	35.467	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	195	GLU	-1	-0.941	-0.960	38.258	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	196	GLY	0	-0.002	-0.004	40.146	0.000	0.000	0.000	0.000	0.000	0.000
155	A	197	GLY	0	-0.016	-0.018	41.418	0.000	0.000	0.000	0.000	0.000	0.000
156	A	198	ARG	1	0.764	0.859	32.518	0.067	0.067	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.023	-0.018	39.590	0.000	0.000	0.000	0.000	0.000	0.000
158	A	200	VAL	0	0.045	0.013	35.896	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	201	LYS	1	0.923	0.964	35.327	0.056	0.056	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.851	-0.909	34.566	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	203	PHE	0	0.035	0.013	31.439	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	204	CYS	0	0.001	0.014	31.108	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	205	GLN	0	0.007	0.007	29.737	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	206	GLN	0	-0.028	-0.002	29.778	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	GLU	-1	-0.807	-0.873	27.740	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	208	VAL	0	-0.057	-0.019	26.560	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	209	GLU	-1	-0.787	-0.880	25.359	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.053	-0.006	24.672	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	211	MET	0	0.059	0.028	17.210	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	212	CYS	0	-0.098	-0.057	18.319	0.012	0.012	0.000	0.000	0.000	0.000
171	A	213	LYS	1	0.832	0.930	19.526	0.095	0.095	0.000	0.000	0.000	0.000
172	A	214	GLU	-1	-0.742	-0.835	18.855	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	215	SER	0	-0.013	-0.028	22.087	0.012	0.012	0.000	0.000	0.000	0.000
174	A	216	ASP	-1	-0.830	-0.917	24.380	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	217	HIS	0	0.006	-0.019	27.412	0.002	0.002	0.000	0.000	0.000	0.000
176	A	218	ILE	0	-0.020	-0.006	30.151	0.001	0.001	0.000	0.000	0.000	0.000
177	A	219	HIS	0	0.036	0.056	25.678	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	220	ILE	0	-0.005	-0.003	25.826	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	221	ILE	0	-0.015	0.000	28.150	0.001	0.001	0.000	0.000	0.000	0.000
180	A	222	ALA	0	0.009	0.007	30.626	0.004	0.004	0.000	0.000	0.000	0.000
181	A	223	LEU	0	0.008	0.009	24.366	0.003	0.003	0.000	0.000	0.000	0.000
182	A	224	ALA	0	-0.011	-0.003	28.908	0.000	0.000	0.000	0.000	0.000	0.000
183	A	225	GLN	0	-0.029	-0.018	30.382	0.002	0.002	0.000	0.000	0.000	0.000
184	A	226	ALA	0	-0.054	-0.015	30.632	0.005	0.005	0.000	0.000	0.000	0.000
185	A	227	LEU	0	-0.010	-0.008	26.672	0.003	0.003	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.040	-0.013	30.874	0.000	0.000	0.000	0.000	0.000	0.000
187	A	229	VAL	0	-0.050	-0.018	27.373	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	SER	0	-0.001	0.000	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	231	ILE	0	0.004	-0.005	25.719	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	232	GLN	0	0.007	-0.004	27.616	0.015	0.015	0.000	0.000	0.000	0.000
191	A	233	VAL	0	-0.017	-0.002	24.867	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	234	GLU	-1	-0.766	-0.851	25.359	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	235	TYR	0	0.036	0.008	25.161	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	236	MET	0	-0.007	0.034	22.843	0.003	0.003	0.000	0.000	0.000	0.000
195	A	246	PRO	0	-0.085	-0.055	30.553	0.002	0.002	0.000	0.000	0.000	0.000
196	A	247	HIS	0	0.056	0.060	30.914	0.001	0.001	0.000	0.000	0.000	0.000
197	A	248	ILE	0	0.018	-0.002	30.958	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	249	PHE	0	-0.033	0.023	29.471	0.008	0.008	0.000	0.000	0.000	0.000
199	A	250	PRO	0	0.056	0.002	31.765	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	251	GLU	-1	-0.864	-0.937	35.122	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	252	GLY	0	-0.032	-0.008	37.615	0.003	0.003	0.000	0.000	0.000	0.000
202	A	253	SER	0	-0.058	-0.029	35.054	0.000	0.000	0.000	0.000	0.000	0.000
203	A	254	GLU	-1	-0.915	-0.970	34.791	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	255	PRO	0	-0.022	-0.006	29.710	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	256	LYS	1	0.888	0.936	28.626	0.121	0.121	0.000	0.000	0.000	0.000
206	A	257	VAL	0	0.004	0.022	23.032	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	258	TYR	0	-0.017	-0.025	24.165	0.015	0.015	0.000	0.000	0.000	0.000
208	A	259	LEU	0	0.027	0.015	20.251	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	260	LEU	0	-0.026	-0.011	19.801	0.027	0.027	0.000	0.000	0.000	0.000
210	A	261	TYR	0	0.013	0.004	20.754	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	262	ARG	1	0.748	0.853	16.421	0.334	0.334	0.000	0.000	0.000	0.000
212	A	263	PRO	0	0.004	-0.016	21.427	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	264	GLY	0	0.006	0.009	21.204	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	265	HIS	0	-0.037	-0.025	14.217	0.015	0.015	0.000	0.000	0.000	0.000
215	A	266	TYR	0	-0.009	-0.025	17.993	0.029	0.029	0.000	0.000	0.000	0.000
216	A	267	ASP	-1	-0.798	-0.879	14.927	-0.547	-0.547	0.000	0.000	0.000	0.000
217	A	268	ILE	0	0.032	0.020	15.832	0.047	0.047	0.000	0.000	0.000	0.000
218	A	269	LEU	0	-0.042	-0.010	18.478	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	270	TYR	0	-0.029	-0.055	17.322	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	271	LYS	1	0.888	0.951	22.483	0.155	0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)