FMO DATABASE

FMODB ID: 6YMVZ

Calculation Name: 3APQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3APQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9DC23

Base Structure: X-ray

Registration Date: 2023-09-24

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2414466.888941
FMO2-HF: Nuclear repulsion	2330102.313577
FMO2-HF: Total energy	-84364.575364
FMO2-MP2: Total energy	-84609.765348

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:33:ILE)

Summations of interaction energy for fragment #1(A:33:ILE)

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.
-1.458	2.096	0.196	-1.884	-1.865	-0.002

Interaction energy analysis for fragmet #1(A:33:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.014

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	35	ASN	0	0.032	0.015	2.939	-2.568	0.986	0.196	-1.884	-1.865	-0.002
4	A	36	PHE	0	0.048	-0.003	5.407	0.216	0.216	0.000	0.000	0.000	0.000
5	A	37	TYR	0	0.000	-0.007	8.990	0.195	0.195	0.000	0.000	0.000	0.000
6	A	38	SER	0	-0.012	-0.017	6.337	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	39	LEU	0	-0.092	-0.031	8.545	0.249	0.249	0.000	0.000	0.000	0.000
8	A	40	LEU	0	0.001	-0.009	10.070	0.218	0.218	0.000	0.000	0.000	0.000
9	A	41	GLY	0	-0.037	0.001	11.422	0.135	0.135	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.031	-0.020	12.456	0.132	0.132	0.000	0.000	0.000	0.000
11	A	43	SER	0	0.037	0.009	11.872	-0.189	-0.189	0.000	0.000	0.000	0.000
12	A	44	LYS	1	0.888	0.925	10.610	0.835	0.835	0.000	0.000	0.000	0.000
13	A	45	THR	0	-0.027	-0.022	13.188	0.042	0.042	0.000	0.000	0.000	0.000
14	A	46	ALA	0	-0.040	0.012	16.111	0.055	0.055	0.000	0.000	0.000	0.000
15	A	47	SER	0	0.057	-0.017	17.991	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	48	SER	0	0.025	-0.021	20.291	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	49	ARG	1	0.892	0.942	21.682	0.216	0.216	0.000	0.000	0.000	0.000
18	A	50	GLU	-1	-0.853	-0.895	19.516	-0.350	-0.350	0.000	0.000	0.000	0.000
19	A	51	ILE	0	0.013	0.003	16.312	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	52	ARG	1	0.773	0.854	18.813	0.236	0.236	0.000	0.000	0.000	0.000
21	A	53	GLN	0	0.041	0.022	21.698	0.014	0.014	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.050	-0.011	16.870	0.015	0.015	0.000	0.000	0.000	0.000
23	A	55	PHE	0	0.024	0.006	17.858	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	56	LYS	1	0.915	0.954	19.167	0.228	0.228	0.000	0.000	0.000	0.000
25	A	57	LYS	1	0.948	0.981	16.752	0.413	0.413	0.000	0.000	0.000	0.000
26	A	58	LEU	0	-0.047	-0.027	14.807	0.029	0.029	0.000	0.000	0.000	0.000
27	A	59	ALA	0	0.042	0.022	19.487	0.028	0.028	0.000	0.000	0.000	0.000
28	A	60	LEU	0	-0.043	-0.021	22.416	0.027	0.027	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.923	0.976	20.631	0.193	0.193	0.000	0.000	0.000	0.000
30	A	62	LEU	0	-0.015	-0.035	17.630	0.019	0.019	0.000	0.000	0.000	0.000
31	A	63	HIS	0	-0.010	0.026	22.054	0.009	0.009	0.000	0.000	0.000	0.000
32	A	64	PRO	0	0.053	0.022	22.626	0.015	0.015	0.000	0.000	0.000	0.000
33	A	65	ASP	-1	-0.854	-0.927	25.048	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	66	LYS	1	0.798	0.898	27.303	0.128	0.128	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.086	-0.042	24.862	0.011	0.011	0.000	0.000	0.000	0.000
36	A	68	PRO	0	0.052	0.029	26.291	0.001	0.001	0.000	0.000	0.000	0.000
37	A	69	ASN	0	-0.022	-0.018	28.630	0.007	0.007	0.000	0.000	0.000	0.000
38	A	70	ASN	0	-0.010	0.002	20.635	0.020	0.020	0.000	0.000	0.000	0.000
39	A	71	PRO	0	0.046	0.021	23.209	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	72	ASN	0	0.007	0.005	17.525	0.006	0.006	0.000	0.000	0.000	0.000
41	A	73	ALA	0	-0.012	0.005	19.298	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	74	HIS	0	0.098	0.048	20.419	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.036	0.013	18.374	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.855	-0.935	14.812	-0.289	-0.289	0.000	0.000	0.000	0.000
45	A	77	PHE	0	-0.003	-0.005	15.897	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	78	LEU	0	0.027	0.025	17.541	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	79	LYS	1	0.837	0.924	11.555	0.390	0.390	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.032	-0.011	13.257	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	81	ASN	0	-0.042	-0.037	14.849	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.841	0.912	10.416	0.481	0.481	0.000	0.000	0.000	0.000
51	A	83	ALA	0	-0.020	-0.010	11.584	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	84	TYR	0	0.040	0.008	13.229	0.003	0.003	0.000	0.000	0.000	0.000
53	A	85	GLU	-1	-0.915	-0.979	16.561	-0.252	-0.252	0.000	0.000	0.000	0.000
54	A	86	VAL	0	-0.042	-0.006	13.402	0.024	0.024	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.054	-0.042	12.161	0.020	0.020	0.000	0.000	0.000	0.000
56	A	88	LYS	1	0.853	0.928	15.994	0.291	0.291	0.000	0.000	0.000	0.000
57	A	89	ASP	-1	-0.845	-0.909	19.033	-0.234	-0.234	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.740	-0.829	19.346	-0.256	-0.256	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.839	-0.922	19.891	-0.244	-0.244	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.036	-0.013	17.148	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	93	ARG	1	0.841	0.920	15.074	0.460	0.460	0.000	0.000	0.000	0.000
62	A	94	LYS	1	0.783	0.880	14.971	0.203	0.203	0.000	0.000	0.000	0.000
63	A	95	LYS	1	0.868	0.929	15.604	0.290	0.290	0.000	0.000	0.000	0.000
64	A	96	TYR	0	0.042	0.032	6.913	-0.126	-0.126	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.827	-0.890	10.971	-0.796	-0.796	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.890	0.954	12.072	0.217	0.217	0.000	0.000	0.000	0.000
67	A	99	TYR	0	-0.053	-0.046	12.057	0.049	0.049	0.000	0.000	0.000	0.000
68	A	100	GLY	0	0.053	0.047	8.672	0.017	0.017	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.829	-0.918	8.029	-0.738	-0.738	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.990	1.002	10.616	0.295	0.295	0.000	0.000	0.000	0.000
71	A	103	GLY	0	-0.077	-0.057	13.606	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	104	LEU	0	-0.034	0.007	11.792	0.011	0.011	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.878	-0.935	15.223	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	106	ASP	-1	-0.921	-0.968	12.979	-0.262	-0.262	0.000	0.000	0.000	0.000
75	A	107	ASN	0	-0.051	-0.029	14.777	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.048	0.047	16.146	0.020	0.020	0.000	0.000	0.000	0.000
77	A	109	GLY	0	-0.002	-0.008	17.268	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.005	-0.004	18.846	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	111	GLN	0	-0.051	-0.020	21.063	0.027	0.027	0.000	0.000	0.000	0.000
80	A	112	TYR	0	-0.015	-0.015	21.806	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.865	-0.932	24.242	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	114	SER	0	0.060	0.024	26.808	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	115	TRP	0	-0.014	-0.026	26.985	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	116	SER	0	0.030	-0.001	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	117	TYR	0	0.004	0.018	26.423	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	118	TYR	0	0.056	0.015	23.326	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	119	ARG	1	0.838	0.930	27.660	0.131	0.131	0.000	0.000	0.000	0.000
88	A	120	TYR	0	-0.032	-0.039	30.167	0.002	0.002	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.791	-0.879	31.160	-0.132	-0.132	0.000	0.000	0.000	0.000
90	A	122	PHE	0	-0.011	0.010	22.636	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	123	GLY	0	0.005	0.004	27.302	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.030	-0.003	28.095	0.003	0.003	0.000	0.000	0.000	0.000
93	A	125	TYR	0	0.019	-0.001	31.416	0.010	0.010	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.745	-0.831	26.364	-0.234	-0.234	0.000	0.000	0.000	0.000
95	A	127	ASP	-1	-0.931	-0.960	28.520	-0.199	-0.199	0.000	0.000	0.000	0.000
96	A	128	ASP	-1	-0.827	-0.905	31.020	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	129	PRO	0	-0.030	-0.011	32.419	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.779	-0.890	33.495	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.049	-0.012	34.419	0.005	0.005	0.000	0.000	0.000	0.000
100	A	132	ILE	0	-0.012	0.001	31.279	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.034	-0.029	29.126	0.008	0.008	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.068	-0.022	29.412	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	135	GLU	-1	-0.761	-0.862	25.110	-0.245	-0.245	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.898	0.930	28.496	0.148	0.148	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.815	0.882	25.672	0.210	0.210	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.848	-0.942	27.250	-0.196	-0.196	0.000	0.000	0.000	0.000
107	A	139	PHE	0	0.007	0.001	30.645	0.012	0.012	0.000	0.000	0.000	0.000
108	A	140	ASP	-1	-0.774	-0.893	32.989	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	141	ALA	0	-0.003	0.004	32.750	0.008	0.008	0.000	0.000	0.000	0.000
110	A	142	ALA	0	0.012	0.011	34.658	0.008	0.008	0.000	0.000	0.000	0.000
111	A	143	VAL	0	-0.032	-0.014	36.547	0.008	0.008	0.000	0.000	0.000	0.000
112	A	144	ASN	0	-0.033	-0.017	37.723	0.010	0.010	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.054	-0.026	37.903	0.006	0.006	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.015	-0.001	39.759	0.004	0.004	0.000	0.000	0.000	0.000
115	A	147	GLU	-1	-0.881	-0.914	38.539	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.039	-0.014	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	149	TRP	0	0.045	0.015	34.911	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	150	PHE	0	0.002	-0.001	41.304	0.004	0.004	0.000	0.000	0.000	0.000
119	A	151	VAL	0	-0.018	-0.001	36.763	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	152	ASN	0	0.002	0.004	38.236	0.005	0.005	0.000	0.000	0.000	0.000
121	A	153	PHE	0	-0.002	-0.008	36.409	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	154	TYR	0	0.059	0.006	31.425	0.007	0.007	0.000	0.000	0.000	0.000
123	A	155	SER	0	-0.003	-0.014	34.192	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.005	0.020	30.772	0.005	0.005	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.019	-0.002	33.455	0.006	0.006	0.000	0.000	0.000	0.000
126	A	158	CYS	0	-0.121	-0.035	36.029	0.010	0.010	0.000	0.000	0.000	0.000
127	A	159	SER	0	0.054	0.004	38.911	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	160	HIS	0	0.075	0.046	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	162	HIS	0	-0.052	-0.042	35.112	0.002	0.002	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.913	-0.949	39.741	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	164	LEU	0	-0.037	-0.016	41.655	0.002	0.002	0.000	0.000	0.000	0.000
132	A	165	ALA	0	-0.009	-0.001	37.879	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	PRO	0	0.004	-0.006	39.877	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	167	THR	0	0.072	0.041	41.656	0.000	0.000	0.000	0.000	0.000	0.000
135	A	168	TRP	0	-0.023	-0.009	38.075	0.004	0.004	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.822	0.898	34.644	0.123	0.123	0.000	0.000	0.000	0.000
137	A	170	GLU	-1	-0.919	-0.958	40.284	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	171	PHE	0	0.017	-0.010	43.273	0.002	0.002	0.000	0.000	0.000	0.000
139	A	172	ALA	0	-0.027	-0.015	39.760	0.002	0.002	0.000	0.000	0.000	0.000
140	A	173	LYS	1	0.815	0.896	37.746	0.108	0.108	0.000	0.000	0.000	0.000
141	A	174	GLU	-1	-0.876	-0.914	42.371	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	175	VAL	0	-0.040	-0.035	44.063	0.003	0.003	0.000	0.000	0.000	0.000
143	A	176	ASP	-1	-0.889	-0.937	39.920	-0.103	-0.103	0.000	0.000	0.000	0.000
144	A	177	GLY	0	-0.020	-0.001	41.621	0.004	0.004	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.097	-0.046	42.660	0.003	0.003	0.000	0.000	0.000	0.000
146	A	179	LEU	0	-0.023	-0.021	43.602	0.003	0.003	0.000	0.000	0.000	0.000
147	A	180	ARG	1	0.846	0.926	35.235	0.114	0.114	0.000	0.000	0.000	0.000
148	A	181	ILE	0	0.048	0.033	38.858	0.002	0.002	0.000	0.000	0.000	0.000
149	A	182	GLY	0	0.033	0.007	35.749	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	183	ALA	0	-0.020	-0.013	33.751	0.007	0.007	0.000	0.000	0.000	0.000
151	A	184	VAL	0	0.014	0.004	32.463	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	185	ASN	0	0.032	0.013	28.165	0.021	0.021	0.000	0.000	0.000	0.000
153	A	186	CYS	0	-0.022	-0.030	30.747	0.000	0.000	0.000	0.000	0.000	0.000
154	A	187	GLY	0	-0.049	-0.037	30.698	0.003	0.003	0.000	0.000	0.000	0.000
155	A	188	ASP	-1	-0.839	-0.902	25.348	-0.233	-0.233	0.000	0.000	0.000	0.000
156	A	189	ASP	-1	-0.846	-0.917	27.363	-0.166	-0.166	0.000	0.000	0.000	0.000
157	A	190	ARG	1	0.921	0.956	29.981	0.141	0.141	0.000	0.000	0.000	0.000
158	A	191	MET	0	0.008	0.006	32.224	0.013	0.013	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.037	0.029	31.851	0.009	0.009	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.966	0.987	36.474	0.100	0.100	0.000	0.000	0.000	0.000
161	A	195	MET	0	-0.072	-0.038	35.445	0.004	0.004	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.801	0.919	36.665	0.116	0.116	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.017	0.019	40.380	0.003	0.003	0.000	0.000	0.000	0.000
164	A	198	VAL	0	-0.041	-0.015	39.244	0.003	0.003	0.000	0.000	0.000	0.000
165	A	199	ASN	0	-0.041	-0.035	39.942	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	200	SER	0	-0.021	0.000	41.929	0.002	0.002	0.000	0.000	0.000	0.000
167	A	201	TYR	0	-0.002	0.002	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	202	PRO	0	0.050	0.007	40.502	0.003	0.003	0.000	0.000	0.000	0.000
169	A	203	SER	0	-0.069	-0.039	40.816	0.007	0.007	0.000	0.000	0.000	0.000
170	A	204	LEU	0	-0.021	0.009	41.245	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	205	PHE	0	0.034	0.011	42.268	0.005	0.005	0.000	0.000	0.000	0.000
172	A	206	ILE	0	0.004	0.010	42.741	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.001	-0.023	40.725	0.002	0.002	0.000	0.000	0.000	0.000
174	A	208	ARG	1	0.955	0.959	43.720	0.068	0.068	0.000	0.000	0.000	0.000
175	A	209	SER	0	0.018	0.026	42.541	0.004	0.004	0.000	0.000	0.000	0.000
176	A	210	GLY	0	-0.002	0.001	44.198	0.003	0.003	0.000	0.000	0.000	0.000
177	A	211	MET	0	-0.040	0.000	46.862	0.005	0.005	0.000	0.000	0.000	0.000
178	A	212	ALA	0	-0.015	-0.002	46.822	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	213	ALA	0	-0.004	-0.002	44.386	0.000	0.000	0.000	0.000	0.000	0.000
180	A	214	VAL	0	0.019	0.018	46.345	0.003	0.003	0.000	0.000	0.000	0.000
181	A	215	LYS	1	0.897	0.964	45.825	0.073	0.073	0.000	0.000	0.000	0.000
182	A	216	TYR	0	-0.016	-0.012	46.926	0.002	0.002	0.000	0.000	0.000	0.000
183	A	217	ASN	0	-0.069	-0.059	48.509	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	218	GLY	0	0.039	0.035	50.810	0.002	0.002	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.821	-0.906	51.240	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.876	0.921	46.098	0.075	0.075	0.000	0.000	0.000	0.000
187	A	221	SER	0	0.008	0.007	48.188	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	LYS	1	0.868	0.909	47.355	0.065	0.065	0.000	0.000	0.000	0.000
189	A	223	GLU	-1	-0.849	-0.923	49.169	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	224	SER	0	-0.010	0.001	51.584	0.000	0.000	0.000	0.000	0.000	0.000
191	A	225	LEU	0	-0.038	-0.011	45.331	0.000	0.000	0.000	0.000	0.000	0.000
192	A	226	VAL	0	0.046	0.028	48.789	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	227	ALA	0	-0.005	0.002	50.070	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	PHE	0	0.004	0.000	47.466	0.001	0.001	0.000	0.000	0.000	0.000
195	A	229	ALA	0	0.021	0.006	47.200	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	MET	0	0.033	0.011	48.921	0.000	0.000	0.000	0.000	0.000	0.000
197	A	231	GLN	0	-0.051	-0.019	51.610	0.003	0.003	0.000	0.000	0.000	0.000
198	A	232	HIS	0	-0.054	-0.035	49.301	0.002	0.002	0.000	0.000	0.000	0.000
199	A	233	VAL	0	-0.007	-0.006	47.870	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	ARG	1	0.885	0.945	50.276	0.052	0.052	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.021	0.009	52.981	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	THR	0	0.045	0.034	51.797	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	237	VAL	0	-0.023	-0.025	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	238	THR	0	-0.027	-0.018	53.363	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.956	-0.979	56.787	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	240	LEU	0	-0.014	-0.002	59.652	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ILE)