FMO DATABASE

FMODB ID: ZVJ5N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2420449.205569
FMO2-HF: Nuclear repulsion	2336083.970418
FMO2-HF: Total energy	-84365.235151
FMO2-MP2: Total energy	-84610.286136

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.
-1.243	2.243	0.253	-1.806	-1.934	-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 : 0.043 / 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	35	ASN	0	0.012	0.003	2.895	-2.306	1.132	0.254	-1.803	-1.889	-0.002
4	A	36	PHE	0	0.061	0.006	5.316	0.158	0.206	-0.001	-0.003	-0.045	0.000
5	A	37	TYR	0	0.000	-0.001	8.820	0.184	0.184	0.000	0.000	0.000	0.000
6	A	38	SER	0	-0.012	-0.023	6.415	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	39	LEU	0	-0.088	-0.027	8.606	0.219	0.219	0.000	0.000	0.000	0.000
8	A	40	LEU	0	0.019	0.014	10.240	0.205	0.205	0.000	0.000	0.000	0.000
9	A	41	GLY	0	-0.045	-0.018	11.798	0.133	0.133	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.027	-0.016	12.266	0.119	0.119	0.000	0.000	0.000	0.000
11	A	43	SER	0	0.044	0.011	11.555	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	44	LYS	1	0.842	0.892	10.346	0.781	0.781	0.000	0.000	0.000	0.000
13	A	45	THR	0	-0.017	-0.012	12.718	0.047	0.047	0.000	0.000	0.000	0.000
14	A	46	ALA	0	-0.030	0.017	15.689	0.056	0.056	0.000	0.000	0.000	0.000
15	A	47	SER	0	0.038	-0.027	17.585	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	48	SER	0	0.025	-0.029	19.861	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	49	ARG	1	0.869	0.939	21.392	0.215	0.215	0.000	0.000	0.000	0.000
18	A	50	GLU	-1	-0.838	-0.884	18.922	-0.360	-0.360	0.000	0.000	0.000	0.000
19	A	51	ILE	0	-0.002	0.001	15.872	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	52	ARG	1	0.789	0.854	18.314	0.232	0.232	0.000	0.000	0.000	0.000
21	A	53	GLN	0	0.008	-0.008	21.378	0.009	0.009	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.049	-0.016	16.636	0.011	0.011	0.000	0.000	0.000	0.000
23	A	55	PHE	0	0.038	0.018	18.092	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	56	LYS	1	0.881	0.944	19.069	0.224	0.224	0.000	0.000	0.000	0.000
25	A	57	LYS	1	0.844	0.932	16.241	0.459	0.459	0.000	0.000	0.000	0.000
26	A	58	LEU	0	-0.015	-0.005	14.780	0.022	0.022	0.000	0.000	0.000	0.000
27	A	59	ALA	0	0.039	0.017	19.491	0.030	0.030	0.000	0.000	0.000	0.000
28	A	60	LEU	0	-0.025	-0.018	22.194	0.025	0.025	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.939	0.979	21.200	0.197	0.197	0.000	0.000	0.000	0.000
30	A	62	LEU	0	-0.054	-0.036	17.682	0.015	0.015	0.000	0.000	0.000	0.000
31	A	63	HIS	0	-0.001	0.019	21.973	0.008	0.008	0.000	0.000	0.000	0.000
32	A	64	PRO	0	0.062	0.035	22.605	0.016	0.016	0.000	0.000	0.000	0.000
33	A	65	ASP	-1	-0.822	-0.922	25.417	-0.121	-0.121	0.000	0.000	0.000	0.000
34	A	66	LYS	1	0.781	0.889	27.443	0.128	0.128	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.076	-0.031	24.609	0.007	0.007	0.000	0.000	0.000	0.000
36	A	68	PRO	0	0.056	0.031	26.148	0.001	0.001	0.000	0.000	0.000	0.000
37	A	69	ASN	0	-0.019	-0.014	28.460	0.005	0.005	0.000	0.000	0.000	0.000
38	A	70	ASN	0	0.005	0.005	20.638	0.019	0.019	0.000	0.000	0.000	0.000
39	A	71	PRO	0	0.038	0.020	23.868	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	72	ASN	0	-0.021	-0.017	17.273	0.014	0.014	0.000	0.000	0.000	0.000
41	A	73	ALA	0	-0.014	0.002	19.666	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	74	HIS	0	0.074	0.041	20.564	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.055	0.025	18.609	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.834	-0.914	14.859	-0.285	-0.285	0.000	0.000	0.000	0.000
45	A	77	PHE	0	0.018	0.009	15.706	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	78	LEU	0	0.017	0.015	17.270	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	79	LYS	1	0.802	0.889	11.600	0.397	0.397	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.026	-0.005	12.978	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	81	ASN	0	-0.010	-0.020	14.849	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.820	0.892	10.226	0.464	0.464	0.000	0.000	0.000	0.000
51	A	83	ALA	0	-0.008	0.000	11.533	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	84	TYR	0	0.030	-0.001	13.071	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	85	GLU	-1	-0.900	-0.974	16.453	-0.246	-0.246	0.000	0.000	0.000	0.000
54	A	86	VAL	0	-0.048	-0.011	13.045	0.025	0.025	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.025	-0.026	11.763	0.015	0.015	0.000	0.000	0.000	0.000
56	A	88	LYS	1	0.831	0.921	15.703	0.277	0.277	0.000	0.000	0.000	0.000
57	A	89	ASP	-1	-0.860	-0.917	18.773	-0.228	-0.228	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.749	-0.842	19.015	-0.239	-0.239	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.841	-0.924	19.638	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.028	-0.010	16.923	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	93	ARG	1	0.844	0.934	14.827	0.450	0.450	0.000	0.000	0.000	0.000
62	A	94	LYS	1	0.777	0.878	14.666	0.183	0.183	0.000	0.000	0.000	0.000
63	A	95	LYS	1	0.849	0.941	15.185	0.287	0.287	0.000	0.000	0.000	0.000
64	A	96	TYR	0	0.061	0.036	6.864	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.794	-0.886	10.671	-0.772	-0.772	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.914	0.968	12.181	0.206	0.206	0.000	0.000	0.000	0.000
67	A	99	TYR	0	-0.050	-0.039	11.707	0.067	0.067	0.000	0.000	0.000	0.000
68	A	100	GLY	0	0.059	0.047	8.436	0.024	0.024	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.840	-0.924	7.967	-0.669	-0.669	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.944	0.983	10.482	0.267	0.267	0.000	0.000	0.000	0.000
71	A	103	GLY	0	-0.016	-0.021	13.165	0.001	0.001	0.000	0.000	0.000	0.000
72	A	104	LEU	0	-0.041	-0.011	11.857	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.833	-0.908	15.295	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	106	ASP	-1	-0.923	-0.960	12.952	-0.256	-0.256	0.000	0.000	0.000	0.000
75	A	107	ASN	0	-0.065	-0.045	14.729	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.033	0.023	15.732	0.022	0.022	0.000	0.000	0.000	0.000
77	A	109	GLY	0	0.024	0.006	17.078	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	110	GLY	0	-0.001	0.000	18.863	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	111	GLN	0	-0.067	-0.029	20.668	0.029	0.029	0.000	0.000	0.000	0.000
80	A	112	TYR	0	-0.026	-0.019	21.437	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.797	-0.893	23.491	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	114	SER	0	0.017	0.001	26.190	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	115	TRP	0	-0.054	-0.048	26.744	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	116	SER	0	0.004	-0.019	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	117	TYR	0	-0.009	0.013	26.151	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	118	TYR	0	0.047	0.007	22.519	0.003	0.003	0.000	0.000	0.000	0.000
87	A	119	ARG	1	0.855	0.946	27.175	0.128	0.128	0.000	0.000	0.000	0.000
88	A	120	TYR	0	-0.029	-0.027	29.965	0.005	0.005	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.773	-0.868	31.091	-0.131	-0.131	0.000	0.000	0.000	0.000
90	A	122	PHE	0	-0.026	0.000	22.251	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	123	GLY	0	0.014	0.004	26.943	0.000	0.000	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.041	0.000	27.682	0.002	0.002	0.000	0.000	0.000	0.000
93	A	125	TYR	0	0.050	0.019	31.077	0.010	0.010	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.737	-0.823	25.936	-0.234	-0.234	0.000	0.000	0.000	0.000
95	A	127	ASP	-1	-0.934	-0.966	27.959	-0.202	-0.202	0.000	0.000	0.000	0.000
96	A	128	ASP	-1	-0.796	-0.890	30.465	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	129	PRO	0	-0.022	-0.007	31.801	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.754	-0.870	33.046	-0.116	-0.116	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.055	-0.021	34.299	0.005	0.005	0.000	0.000	0.000	0.000
100	A	132	ILE	0	-0.008	-0.005	31.162	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.025	-0.011	28.750	0.007	0.007	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.071	-0.022	29.378	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	135	GLU	-1	-0.740	-0.844	24.616	-0.234	-0.234	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.870	0.918	27.666	0.144	0.144	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.825	0.887	25.490	0.198	0.198	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.843	-0.938	26.928	-0.186	-0.186	0.000	0.000	0.000	0.000
107	A	139	PHE	0	0.055	0.019	30.269	0.011	0.011	0.000	0.000	0.000	0.000
108	A	140	ASP	-1	-0.784	-0.879	32.689	-0.111	-0.111	0.000	0.000	0.000	0.000
109	A	141	ALA	0	-0.027	-0.015	32.267	0.008	0.008	0.000	0.000	0.000	0.000
110	A	142	ALA	0	0.021	0.018	34.198	0.007	0.007	0.000	0.000	0.000	0.000
111	A	143	VAL	0	-0.035	-0.007	35.979	0.007	0.007	0.000	0.000	0.000	0.000
112	A	144	ASN	0	-0.023	-0.009	37.256	0.009	0.009	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.038	-0.032	37.470	0.006	0.006	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.007	0.001	39.194	0.003	0.003	0.000	0.000	0.000	0.000
115	A	147	GLU	-1	-0.846	-0.903	38.143	-0.100	-0.100	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.034	-0.010	42.306	0.000	0.000	0.000	0.000	0.000	0.000
117	A	149	TRP	0	0.015	-0.003	34.483	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	150	PHE	0	-0.007	-0.012	40.701	0.003	0.003	0.000	0.000	0.000	0.000
119	A	151	VAL	0	-0.019	-0.004	36.238	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	152	ASN	0	0.000	-0.004	37.698	0.004	0.004	0.000	0.000	0.000	0.000
121	A	153	PHE	0	0.003	-0.005	35.970	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	154	TYR	0	0.048	0.001	30.869	0.006	0.006	0.000	0.000	0.000	0.000
123	A	155	SER	0	-0.026	-0.028	33.717	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.024	0.031	30.558	0.004	0.004	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.010	-0.006	33.138	0.006	0.006	0.000	0.000	0.000	0.000
126	A	158	CYS	0	-0.121	-0.026	35.983	0.010	0.010	0.000	0.000	0.000	0.000
127	A	159	SER	0	0.027	0.005	38.505	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	160	HIS	0	0.063	0.037	41.179	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	162	HIS	0	-0.051	-0.035	34.738	0.001	0.001	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.869	-0.947	39.384	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	164	LEU	0	-0.031	-0.009	41.208	0.002	0.002	0.000	0.000	0.000	0.000
132	A	165	ALA	0	0.011	0.020	37.692	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.021	-0.022	39.725	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	167	THR	0	0.075	0.041	41.599	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	168	TRP	0	-0.001	-0.002	37.819	0.004	0.004	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.830	0.905	34.184	0.122	0.122	0.000	0.000	0.000	0.000
137	A	170	GLU	-1	-0.913	-0.961	39.835	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	171	PHE	0	0.015	-0.009	42.770	0.002	0.002	0.000	0.000	0.000	0.000
139	A	172	ALA	0	-0.016	-0.009	39.376	0.002	0.002	0.000	0.000	0.000	0.000
140	A	173	LYS	1	0.735	0.853	37.415	0.110	0.110	0.000	0.000	0.000	0.000
141	A	174	GLU	-1	-0.871	-0.906	41.978	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	175	VAL	0	-0.046	-0.037	43.642	0.004	0.004	0.000	0.000	0.000	0.000
143	A	176	ASP	-1	-0.842	-0.919	39.462	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	177	GLY	0	-0.059	-0.020	40.983	0.005	0.005	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.079	-0.035	42.475	0.003	0.003	0.000	0.000	0.000	0.000
146	A	179	LEU	0	-0.033	-0.023	43.110	0.003	0.003	0.000	0.000	0.000	0.000
147	A	180	ARG	1	0.849	0.921	34.773	0.110	0.110	0.000	0.000	0.000	0.000
148	A	181	ILE	0	0.049	0.032	38.314	0.001	0.001	0.000	0.000	0.000	0.000
149	A	182	GLY	0	0.054	0.012	35.417	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	183	ALA	0	-0.047	-0.028	33.661	0.007	0.007	0.000	0.000	0.000	0.000
151	A	184	VAL	0	0.017	0.010	31.960	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	185	ASN	0	0.048	0.019	27.797	0.020	0.020	0.000	0.000	0.000	0.000
153	A	186	CYS	0	-0.035	-0.020	30.353	0.001	0.001	0.000	0.000	0.000	0.000
154	A	187	GLY	0	-0.047	-0.041	30.134	0.003	0.003	0.000	0.000	0.000	0.000
155	A	188	ASP	-1	-0.853	-0.895	24.774	-0.231	-0.231	0.000	0.000	0.000	0.000
156	A	189	ASP	-1	-0.806	-0.909	27.155	-0.155	-0.155	0.000	0.000	0.000	0.000
157	A	190	ARG	1	0.926	0.947	29.737	0.136	0.136	0.000	0.000	0.000	0.000
158	A	191	MET	0	-0.038	-0.011	31.852	0.013	0.013	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.027	0.016	31.748	0.008	0.008	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.961	0.987	36.280	0.097	0.097	0.000	0.000	0.000	0.000
161	A	195	MET	0	-0.058	-0.036	35.290	0.003	0.003	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.811	0.919	36.526	0.109	0.109	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.023	0.021	40.032	0.003	0.003	0.000	0.000	0.000	0.000
164	A	198	VAL	0	-0.042	-0.018	38.677	0.003	0.003	0.000	0.000	0.000	0.000
165	A	199	ASN	0	-0.022	-0.008	39.363	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	200	SER	0	-0.032	-0.020	41.700	0.001	0.001	0.000	0.000	0.000	0.000
167	A	201	TYR	0	0.016	0.017	37.176	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	202	PRO	0	0.049	0.010	39.983	0.002	0.002	0.000	0.000	0.000	0.000
169	A	203	SER	0	-0.068	-0.047	40.374	0.007	0.007	0.000	0.000	0.000	0.000
170	A	204	LEU	0	-0.024	0.010	40.783	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	205	PHE	0	0.038	0.009	41.690	0.005	0.005	0.000	0.000	0.000	0.000
172	A	206	ILE	0	0.003	0.016	42.178	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.008	-0.017	40.332	0.002	0.002	0.000	0.000	0.000	0.000
174	A	208	ARG	1	0.921	0.915	43.547	0.065	0.065	0.000	0.000	0.000	0.000
175	A	209	SER	0	-0.006	0.015	42.089	0.003	0.003	0.000	0.000	0.000	0.000
176	A	210	GLY	0	-0.004	-0.004	43.795	0.003	0.003	0.000	0.000	0.000	0.000
177	A	211	MET	0	-0.039	0.020	46.392	0.004	0.004	0.000	0.000	0.000	0.000
178	A	212	ALA	0	-0.002	0.005	46.420	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	213	ALA	0	-0.012	0.000	44.160	0.000	0.000	0.000	0.000	0.000	0.000
180	A	214	VAL	0	0.012	0.003	46.081	0.003	0.003	0.000	0.000	0.000	0.000
181	A	215	LYS	1	0.878	0.951	44.825	0.073	0.073	0.000	0.000	0.000	0.000
182	A	216	TYR	0	-0.017	-0.014	46.558	0.002	0.002	0.000	0.000	0.000	0.000
183	A	217	ASN	0	-0.072	-0.056	47.885	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	218	GLY	0	0.050	0.032	50.232	0.003	0.003	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.795	-0.868	50.516	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.882	0.926	45.729	0.074	0.074	0.000	0.000	0.000	0.000
187	A	221	SER	0	-0.019	-0.015	47.838	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	222	LYS	1	0.849	0.903	46.811	0.065	0.065	0.000	0.000	0.000	0.000
189	A	223	GLU	-1	-0.830	-0.913	48.778	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	224	SER	0	-0.018	-0.014	51.305	0.000	0.000	0.000	0.000	0.000	0.000
191	A	225	LEU	0	-0.033	-0.016	45.003	0.000	0.000	0.000	0.000	0.000	0.000
192	A	226	VAL	0	0.037	0.016	48.313	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	227	ALA	0	-0.017	-0.002	49.645	0.001	0.001	0.000	0.000	0.000	0.000
194	A	228	PHE	0	-0.004	-0.005	46.905	0.001	0.001	0.000	0.000	0.000	0.000
195	A	229	ALA	0	0.018	0.010	46.873	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	MET	0	0.040	0.013	48.488	0.000	0.000	0.000	0.000	0.000	0.000
197	A	231	GLN	0	-0.052	-0.021	51.260	0.003	0.003	0.000	0.000	0.000	0.000
198	A	232	HIS	0	-0.045	-0.027	48.957	0.003	0.003	0.000	0.000	0.000	0.000
199	A	233	VAL	0	0.001	0.003	47.503	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	ARG	1	0.889	0.948	49.938	0.050	0.050	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.019	0.002	52.272	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	THR	0	0.018	0.023	51.204	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	237	VAL	0	-0.008	-0.012	51.020	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	THR	0	-0.013	-0.009	52.921	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.936	-0.965	56.581	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	240	LEU	0	-0.036	-0.014	59.397	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)