FMO DATABASE

FMODB ID: 22QLR

Calculation Name: 1YQ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQ8

Chain ID: A

ChEMBL ID:

UniProt ID: P22536

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	OptH
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1575127.264422
FMO2-HF: Nuclear repulsion	1506977.308954
FMO2-HF: Total energy	-68149.955468
FMO2-MP2: Total energy	-68348.505147

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:142:VAL)

Summations of interaction energy for fragment #1(A:142:VAL)

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.
-4.887	-0.78	-0.033	-2.357	-1.716	0.001

Interaction energy analysis for fragmet #1(A:142:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.002

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	144	VAL	0	-0.001	-0.002	3.836	-2.909	1.198	-0.033	-2.357	-1.716	0.001
4	A	145	GLU	-1	-0.855	-0.911	6.026	-1.298	-1.298	0.000	0.000	0.000	0.000
5	A	146	ASP	-1	-0.895	-0.852	8.726	-0.447	-0.447	0.000	0.000	0.000	0.000
6	A	147	SER	0	0.014	0.003	12.154	0.019	0.019	0.000	0.000	0.000	0.000
7	A	148	GLY	0	-0.018	-0.001	15.280	0.039	0.039	0.000	0.000	0.000	0.000
8	A	149	ALA	0	-0.022	0.000	18.621	0.036	0.036	0.000	0.000	0.000	0.000
9	A	150	SER	0	-0.032	-0.028	17.617	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	151	PHE	0	0.087	0.005	18.904	0.031	0.031	0.000	0.000	0.000	0.000
11	A	152	GLY	0	-0.007	0.005	17.172	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	153	GLH	0	-0.091	-0.130	10.812	0.001	0.001	0.000	0.000	0.000	0.000
13	A	154	SER	0	-0.010	0.018	13.103	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	155	LEU	0	0.171	0.079	7.949	0.125	0.125	0.000	0.000	0.000	0.000
15	A	156	LEU	0	-0.141	-0.091	10.955	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	157	ASP	-1	-0.892	-0.932	12.839	-0.085	-0.085	0.000	0.000	0.000	0.000
17	A	158	THR	0	-0.016	0.001	8.200	0.039	0.039	0.000	0.000	0.000	0.000
18	A	159	THR	0	-0.086	-0.050	11.094	0.124	0.124	0.000	0.000	0.000	0.000
19	A	160	SER	0	0.011	-0.019	14.093	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	161	GLU	-1	-0.864	-0.946	15.198	0.097	0.097	0.000	0.000	0.000	0.000
21	A	162	PRO	0	0.059	0.020	12.541	0.031	0.031	0.000	0.000	0.000	0.000
22	A	163	GLY	0	-0.060	-0.010	9.590	0.006	0.006	0.000	0.000	0.000	0.000
23	A	164	LYS	1	0.859	0.924	9.739	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	165	ILE	0	0.003	0.008	5.826	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	166	LEU	0	-0.011	0.010	9.176	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	167	VAL	0	0.082	0.000	10.458	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	168	LYS	1	0.782	0.946	12.998	0.331	0.331	0.000	0.000	0.000	0.000
28	A	169	ARG	1	0.968	0.984	16.692	0.112	0.112	0.000	0.000	0.000	0.000
29	A	170	ILE	0	0.027	0.014	19.477	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	171	SER	0	-0.014	-0.005	22.018	0.011	0.011	0.000	0.000	0.000	0.000
31	A	172	GLY	0	0.056	0.024	25.680	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	173	GLY	0	-0.020	-0.004	28.744	0.012	0.012	0.000	0.000	0.000	0.000
33	A	174	SER	0	-0.031	-0.041	31.103	0.008	0.008	0.000	0.000	0.000	0.000
34	A	175	GLY	0	0.011	0.011	34.536	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	176	ILE	0	-0.034	-0.013	29.000	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	177	THR	0	-0.041	-0.012	31.253	0.012	0.012	0.000	0.000	0.000	0.000
37	A	178	VAL	0	-0.013	0.005	25.712	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	179	THR	0	-0.006	-0.005	27.866	0.014	0.014	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.943	-0.990	23.941	-0.186	-0.186	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.050	0.008	25.545	0.023	0.023	0.000	0.000	0.000	0.000
41	A	182	GLY	0	0.027	-0.005	23.425	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	183	ASP	-1	-0.985	-0.994	21.230	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	184	GLN	0	-0.053	-0.021	20.288	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	185	VAL	0	-0.003	0.007	20.965	0.025	0.025	0.000	0.000	0.000	0.000
45	A	186	GLU	-1	-0.889	-0.952	23.349	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	187	ILE	0	-0.057	-0.024	23.598	0.013	0.013	0.000	0.000	0.000	0.000
47	A	188	GLU	-1	-0.892	-0.937	27.637	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	189	ALA	0	-0.013	-0.028	31.418	0.001	0.001	0.000	0.000	0.000	0.000
49	A	190	SER	0	-0.037	-0.015	33.852	0.008	0.008	0.000	0.000	0.000	0.000
50	A	199	VAL	0	0.002	0.003	37.304	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	200	THR	0	-0.033	-0.044	37.797	0.000	0.000	0.000	0.000	0.000	0.000
52	A	201	ASP	-1	-0.754	-0.866	40.017	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	202	ALA	0	0.003	0.001	43.679	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	203	LEU	0	-0.010	0.012	46.691	0.001	0.001	0.000	0.000	0.000	0.000
55	A	204	SER	0	-0.029	-0.020	50.062	0.001	0.001	0.000	0.000	0.000	0.000
56	A	205	LEU	0	0.003	-0.017	52.694	0.001	0.001	0.000	0.000	0.000	0.000
57	A	206	MET	0	0.012	0.024	56.207	0.000	0.000	0.000	0.000	0.000	0.000
58	A	207	TYR	0	-0.043	-0.069	59.352	0.001	0.001	0.000	0.000	0.000	0.000
59	A	208	SER	0	0.109	0.038	62.359	0.000	0.000	0.000	0.000	0.000	0.000
60	A	209	THR	0	0.005	0.008	65.795	0.000	0.000	0.000	0.000	0.000	0.000
61	A	210	SER	0	-0.053	-0.031	66.674	0.001	0.001	0.000	0.000	0.000	0.000
62	A	211	THR	0	-0.049	-0.031	61.713	0.000	0.000	0.000	0.000	0.000	0.000
63	A	212	GLY	0	0.064	0.020	63.231	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	213	GLY	0	0.014	0.045	64.644	0.000	0.000	0.000	0.000	0.000	0.000
65	A	214	PRO	0	-0.027	-0.001	66.871	0.001	0.001	0.000	0.000	0.000	0.000
66	A	215	ALA	0	0.054	0.006	70.371	0.000	0.000	0.000	0.000	0.000	0.000
67	A	216	SER	0	-0.014	-0.029	73.112	0.000	0.000	0.000	0.000	0.000	0.000
68	A	217	ILE	0	-0.028	0.003	68.742	0.000	0.000	0.000	0.000	0.000	0.000
69	A	218	ALA	0	0.016	-0.009	72.596	0.000	0.000	0.000	0.000	0.000	0.000
70	A	219	ALA	0	-0.006	-0.001	74.626	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	220	ASN	0	-0.122	-0.055	75.292	0.000	0.000	0.000	0.000	0.000	0.000
72	A	221	ALA	0	0.078	0.024	73.834	0.001	0.001	0.000	0.000	0.000	0.000
73	A	222	LEU	0	-0.043	-0.015	67.996	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	223	THR	0	-0.001	-0.004	69.231	0.001	0.001	0.000	0.000	0.000	0.000
75	A	224	ASP	-1	-0.882	-0.965	63.864	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	225	PHE	0	-0.004	-0.020	62.902	0.001	0.001	0.000	0.000	0.000	0.000
77	A	226	ASP	-1	-0.789	-0.844	62.681	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	227	LEU	0	-0.056	-0.016	58.395	0.000	0.000	0.000	0.000	0.000	0.000
79	A	228	SER	0	-0.048	-0.048	58.690	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	229	GLY	0	0.013	-0.010	59.137	0.000	0.000	0.000	0.000	0.000	0.000
81	A	230	ALA	0	-0.044	-0.002	58.539	0.000	0.000	0.000	0.000	0.000	0.000
82	A	231	LEU	0	0.004	0.011	56.526	0.000	0.000	0.000	0.000	0.000	0.000
83	A	232	THR	0	-0.013	-0.027	51.309	0.000	0.000	0.000	0.000	0.000	0.000
84	A	233	VAL	0	-0.031	-0.002	52.791	0.000	0.000	0.000	0.000	0.000	0.000
85	A	234	ASN	0	-0.009	-0.014	46.332	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	235	SER	0	0.014	-0.007	46.842	0.003	0.003	0.000	0.000	0.000	0.000
87	A	236	VAL	0	-0.001	0.017	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	237	GLY	0	0.061	0.054	41.921	0.000	0.000	0.000	0.000	0.000	0.000
89	A	238	THR	0	-0.035	-0.030	42.746	0.002	0.002	0.000	0.000	0.000	0.000
90	A	239	GLY	0	-0.006	-0.002	44.064	0.003	0.003	0.000	0.000	0.000	0.000
91	A	240	LEU	0	-0.041	-0.016	45.375	0.003	0.003	0.000	0.000	0.000	0.000
92	A	241	THR	0	0.014	0.009	48.624	0.001	0.001	0.000	0.000	0.000	0.000
93	A	242	LYS	1	0.887	0.972	51.284	0.042	0.042	0.000	0.000	0.000	0.000
94	A	243	SER	0	-0.022	-0.058	54.994	0.001	0.001	0.000	0.000	0.000	0.000
95	A	244	ALA	0	0.043	0.002	57.542	0.000	0.000	0.000	0.000	0.000	0.000
96	A	245	ALA	0	-0.045	-0.008	59.495	0.001	0.001	0.000	0.000	0.000	0.000
97	A	246	GLY	0	0.040	-0.002	58.383	0.000	0.000	0.000	0.000	0.000	0.000
98	A	247	ILE	0	-0.005	0.010	52.017	0.000	0.000	0.000	0.000	0.000	0.000
99	A	248	GLN	0	-0.033	0.008	52.584	0.002	0.002	0.000	0.000	0.000	0.000
100	A	249	LEU	0	0.004	-0.002	48.474	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	250	ALA	0	0.011	0.009	45.532	0.002	0.002	0.000	0.000	0.000	0.000
102	A	251	ALA	0	0.073	0.012	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	252	GLY	0	-0.010	-0.005	42.302	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	253	LYS	1	0.865	0.922	40.521	0.071	0.071	0.000	0.000	0.000	0.000
105	A	254	SER	0	0.022	0.050	44.117	0.000	0.000	0.000	0.000	0.000	0.000
106	A	255	GLY	0	-0.036	-0.013	43.203	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	256	LEU	0	0.010	-0.003	43.616	0.004	0.004	0.000	0.000	0.000	0.000
108	A	257	TYR	0	-0.024	-0.056	45.508	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	258	GLN	0	0.022	0.013	47.921	0.001	0.001	0.000	0.000	0.000	0.000
110	A	259	ILE	0	-0.029	-0.031	49.530	0.000	0.000	0.000	0.000	0.000	0.000
111	A	260	THR	0	0.024	0.014	52.952	0.000	0.000	0.000	0.000	0.000	0.000
112	A	261	MET	0	-0.035	0.010	55.566	0.000	0.000	0.000	0.000	0.000	0.000
113	A	262	THR	0	-0.049	-0.035	58.892	0.000	0.000	0.000	0.000	0.000	0.000
114	A	263	VAL	0	0.025	0.015	61.199	0.001	0.001	0.000	0.000	0.000	0.000
115	A	264	LYS	1	0.900	0.949	64.688	0.037	0.037	0.000	0.000	0.000	0.000
116	A	265	ASN	0	0.059	0.020	66.999	0.000	0.000	0.000	0.000	0.000	0.000
117	A	266	ASN	0	0.062	0.011	70.221	0.000	0.000	0.000	0.000	0.000	0.000
118	A	267	THR	0	-0.001	0.006	72.434	0.000	0.000	0.000	0.000	0.000	0.000
119	A	268	VAL	0	0.000	0.025	74.360	0.001	0.001	0.000	0.000	0.000	0.000
120	A	269	THR	0	-0.029	-0.004	74.042	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	270	THR	0	0.019	0.017	75.662	0.000	0.000	0.000	0.000	0.000	0.000
122	A	271	GLY	0	0.076	0.054	76.214	0.000	0.000	0.000	0.000	0.000	0.000
123	A	272	ASN	0	-0.003	-0.016	72.013	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	273	TYR	0	-0.020	-0.026	68.556	0.001	0.001	0.000	0.000	0.000	0.000
125	A	274	LEU	0	-0.024	-0.011	68.937	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	275	LEU	0	-0.014	-0.009	63.019	0.000	0.000	0.000	0.000	0.000	0.000
127	A	276	ARG	1	0.899	0.946	63.393	0.034	0.034	0.000	0.000	0.000	0.000
128	A	277	VAL	0	0.027	0.035	56.900	0.000	0.000	0.000	0.000	0.000	0.000
129	A	278	LYS	1	0.863	0.931	59.673	0.035	0.035	0.000	0.000	0.000	0.000
130	A	279	TYR	0	0.009	-0.017	51.439	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	280	GLY	0	0.039	0.037	57.038	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	281	SER	0	-0.038	-0.033	57.919	0.001	0.001	0.000	0.000	0.000	0.000
133	A	282	SER	0	-0.017	0.011	57.173	0.000	0.000	0.000	0.000	0.000	0.000
134	A	283	ASP	-1	-0.957	-0.986	59.318	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	284	PHE	0	0.035	0.012	56.121	0.000	0.000	0.000	0.000	0.000	0.000
136	A	285	VAL	0	0.008	-0.011	61.168	0.001	0.001	0.000	0.000	0.000	0.000
137	A	286	VAL	0	0.017	-0.001	62.797	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	287	ALA	0	0.008	0.014	65.332	0.001	0.001	0.000	0.000	0.000	0.000
139	A	288	CYS	0	-0.043	-0.024	65.938	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	289	PRO	0	0.037	0.027	68.652	0.001	0.001	0.000	0.000	0.000	0.000
141	A	290	ALA	0	-0.027	0.008	71.094	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	291	SER	0	0.049	0.002	72.270	0.000	0.000	0.000	0.000	0.000	0.000
143	A	292	SER	0	-0.008	-0.037	73.226	0.000	0.000	0.000	0.000	0.000	0.000
144	A	293	LEU	0	-0.023	-0.004	70.975	0.000	0.000	0.000	0.000	0.000	0.000
145	A	294	THR	0	-0.010	0.016	67.945	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	295	ALA	0	0.006	0.018	69.752	0.000	0.000	0.000	0.000	0.000	0.000
147	A	296	GLY	0	-0.016	-0.032	67.303	0.000	0.000	0.000	0.000	0.000	0.000
148	A	297	GLY	0	0.037	0.026	65.650	0.001	0.001	0.000	0.000	0.000	0.000
149	A	298	THR	0	-0.035	-0.040	59.323	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	299	ILE	0	0.012	0.022	59.412	0.001	0.001	0.000	0.000	0.000	0.000
151	A	300	SER	0	-0.030	-0.021	54.377	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	301	LEU	0	0.000	-0.016	54.376	0.001	0.001	0.000	0.000	0.000	0.000
153	A	302	LEU	0	0.025	0.045	47.214	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	303	ILE	0	-0.012	-0.006	50.795	0.001	0.001	0.000	0.000	0.000	0.000
155	A	304	TYR	0	0.018	0.005	44.807	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	305	CYS	0	-0.042	-0.004	48.451	0.003	0.003	0.000	0.000	0.000	0.000
157	A	306	ASN	0	0.018	-0.004	47.988	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	307	VAL	0	-0.052	-0.027	47.065	0.002	0.002	0.000	0.000	0.000	0.000
159	A	308	LEU	0	-0.061	-0.026	47.946	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	309	GLY	0	-0.001	-0.007	49.167	0.000	0.000	0.000	0.000	0.000	0.000
161	A	310	VAL	0	-0.056	-0.016	49.755	0.002	0.002	0.000	0.000	0.000	0.000
162	A	311	VAL	0	0.077	0.018	52.065	0.000	0.000	0.000	0.000	0.000	0.000
163	A	312	SER	0	-0.030	-0.005	53.994	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	313	LEU	0	-0.023	-0.021	55.493	0.001	0.001	0.000	0.000	0.000	0.000
165	A	314	ASP	-1	-0.744	-0.846	51.199	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	315	VAL	0	-0.022	-0.024	52.969	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	316	LEU	0	-0.019	0.000	52.218	0.000	0.000	0.000	0.000	0.000	0.000
168	A	317	LYS	1	0.922	0.980	56.129	0.035	0.035	0.000	0.000	0.000	0.000
169	A	318	PHE	0	0.051	-0.007	55.626	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	319	SER	0	-0.017	0.002	61.515	0.002	0.002	0.000	0.000	0.000	0.000
171	A	320	LEU	0	0.061	0.028	64.117	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	321	CYS	0	-0.009	0.022	67.204	0.001	0.001	0.000	0.000	0.000	0.000
173	A	322	ASN	0	0.012	0.021	70.687	0.000	0.000	0.000	0.000	0.000	0.000
174	A	323	ASP	-1	-0.805	-0.929	73.390	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	324	GLY	0	0.027	0.015	75.773	0.001	0.001	0.000	0.000	0.000	0.000
176	A	325	ALA	0	-0.017	-0.012	77.316	0.001	0.001	0.000	0.000	0.000	0.000
177	A	326	ALA	0	-0.004	0.005	76.059	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	327	LEU	0	-0.034	-0.012	70.227	0.000	0.000	0.000	0.000	0.000	0.000
179	A	328	SER	0	0.023	0.012	72.952	0.000	0.000	0.000	0.000	0.000	0.000
180	A	329	ASN	0	-0.080	-0.047	72.287	0.000	0.000	0.000	0.000	0.000	0.000
181	A	330	TYR	0	-0.040	-0.014	66.558	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	331	ILE	0	0.001	0.008	63.093	0.000	0.000	0.000	0.000	0.000	0.000
183	A	332	ILE	0	-0.026	-0.007	61.537	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	333	ASN	0	-0.007	0.000	57.596	0.001	0.001	0.000	0.000	0.000	0.000
185	A	334	ILE	0	0.011	0.016	55.879	0.000	0.000	0.000	0.000	0.000	0.000
186	A	335	THR	0	-0.003	0.015	50.751	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	336	ALA	0	-0.003	0.009	50.922	0.000	0.000	0.000	0.000	0.000	0.000
188	A	337	ALA	0	0.042	0.010	45.950	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	338	LYS	1	0.915	0.991	40.285	0.085	0.085	0.000	0.000	0.000	0.000
190	A	339	ILE	0	0.005	-0.007	42.122	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	340	ASN	0	-0.018	0.014	37.987	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:VAL)