FMO DATABASE

FMODB ID: VQML1

Calculation Name: 3DGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DGS

Chain ID: A

ChEMBL ID:

UniProt ID: P03661

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1953047.103243
FMO2-HF: Nuclear repulsion	1880681.222251
FMO2-HF: Total energy	-72365.880992
FMO2-MP2: Total energy	-72581.175211

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-261.027	-259.78	24.164	-12.135	-13.272	-0.129

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.924

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	12	HIS	0	0.031	0.001	3.310	-11.299	-8.807	0.045	-1.303	-1.234	0.001
4	A	13	ILE	0	-0.014	0.003	4.384	-0.816	-0.664	-0.001	-0.010	-0.140	0.000
5	A	14	GLU	-1	-0.895	-0.911	7.824	-18.131	-18.131	0.000	0.000	0.000	0.000
6	A	15	GLY	0	0.029	0.005	11.582	-0.286	-0.286	0.000	0.000	0.000	0.000
7	A	16	SER	0	-0.003	-0.030	13.085	0.122	0.122	0.000	0.000	0.000	0.000
8	A	17	PHE	0	-0.038	-0.013	6.989	-1.939	-1.939	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.042	0.002	13.386	2.284	2.284	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.053	-0.032	13.967	-0.922	-0.922	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.019	0.008	14.116	-0.773	-0.773	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.031	0.020	12.455	0.955	0.955	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.850	0.919	17.129	12.088	12.088	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.863	-0.913	18.195	-14.630	-14.630	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.883	-0.958	20.091	-12.291	-12.291	0.000	0.000	0.000	0.000
16	A	25	LYS	1	0.953	0.971	22.630	13.065	13.065	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.079	-0.090	18.756	0.324	0.324	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.017	0.013	21.531	0.039	0.039	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.799	-0.842	16.522	-16.336	-16.336	0.000	0.000	0.000	0.000
20	A	29	TRP	0	0.006	-0.007	16.373	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.003	-0.012	12.202	-1.367	-1.367	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.047	0.036	10.598	1.352	1.352	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.017	-0.025	8.446	-3.559	-3.559	0.000	0.000	0.000	0.000
24	A	33	TYR	0	0.017	-0.018	4.071	5.288	5.449	-0.001	-0.024	-0.135	0.000
25	A	34	GLU	-1	-0.823	-0.881	1.632	-127.894	-132.400	18.174	-8.471	-5.197	-0.101
26	A	35	GLY	0	0.003	0.008	4.583	-3.141	-3.043	-0.001	-0.008	-0.088	0.000
27	A	36	ILE	0	-0.082	-0.032	2.359	0.010	0.820	1.558	-0.476	-1.891	-0.005
28	A	37	LEU	0	0.036	0.027	5.207	1.576	1.601	-0.001	-0.003	-0.021	0.000
29	A	38	TRP	0	-0.036	-0.048	2.251	-8.707	-7.594	3.273	-1.362	-3.024	-0.020
30	A	39	LYS	1	0.848	0.917	8.305	21.718	21.718	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.011	0.015	10.698	-1.345	-1.345	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.059	-0.042	11.869	1.450	1.450	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.037	0.009	14.175	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.019	-0.019	16.544	0.634	0.634	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.020	0.026	16.322	-0.470	-0.470	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.026	-0.016	18.473	1.120	1.120	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.017	0.021	19.229	-0.872	-0.872	0.000	0.000	0.000	0.000
38	A	47	THR	0	0.018	-0.020	21.397	0.443	0.443	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.023	-0.020	23.624	0.050	0.050	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.850	-0.873	23.982	-12.863	-12.863	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.912	-0.970	22.545	-12.698	-12.698	0.000	0.000	0.000	0.000
42	A	51	THR	0	-0.043	-0.037	20.694	-0.833	-0.833	0.000	0.000	0.000	0.000
43	A	52	GLN	0	0.003	-0.010	17.746	-1.794	-1.794	0.000	0.000	0.000	0.000
44	A	53	VAL	0	0.000	0.007	15.612	0.778	0.778	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.100	-0.064	15.199	-1.218	-1.218	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.018	0.003	13.216	1.097	1.097	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.015	0.012	10.623	-1.327	-1.327	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.011	0.006	8.163	0.322	0.322	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.009	0.004	6.803	-4.015	-4.015	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.013	0.003	2.272	0.741	1.619	1.119	-0.473	-1.524	-0.004
51	A	60	VAL	0	-0.044	-0.041	4.886	2.765	2.789	-0.001	-0.005	-0.018	0.000
52	A	61	GLY	0	0.011	0.009	6.559	3.384	3.384	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.025	-0.008	6.368	-4.376	-4.376	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.035	-0.015	8.044	1.500	1.500	0.000	0.000	0.000	0.000
55	A	64	ILE	0	0.004	0.002	9.444	1.413	1.413	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.004	0.006	12.642	0.272	0.272	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.899	-0.956	14.508	-16.928	-16.928	0.000	0.000	0.000	0.000
58	A	67	ASN	0	-0.050	-0.029	15.767	0.919	0.919	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.900	-0.906	13.180	-20.774	-20.774	0.000	0.000	0.000	0.000
60	A	92	TYR	0	-0.036	-0.037	18.100	0.178	0.178	0.000	0.000	0.000	0.000
61	A	93	GLY	0	-0.009	0.002	21.135	0.000	0.000	0.000	0.000	0.000	0.000
62	A	94	ASP	-1	-0.862	-0.938	20.472	-14.058	-14.058	0.000	0.000	0.000	0.000
63	A	95	THR	0	-0.056	-0.038	21.548	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.020	-0.019	22.413	-0.158	-0.158	0.000	0.000	0.000	0.000
65	A	97	ILE	0	-0.008	0.014	21.758	0.730	0.730	0.000	0.000	0.000	0.000
66	A	98	PRO	0	-0.029	-0.026	24.222	-0.313	-0.313	0.000	0.000	0.000	0.000
67	A	99	GLY	0	0.052	0.026	24.261	-0.314	-0.314	0.000	0.000	0.000	0.000
68	A	100	TYR	0	-0.038	-0.018	24.569	0.553	0.553	0.000	0.000	0.000	0.000
69	A	101	ILE	0	-0.022	-0.015	23.110	-0.576	-0.576	0.000	0.000	0.000	0.000
70	A	102	TYR	0	-0.036	-0.021	20.567	0.672	0.672	0.000	0.000	0.000	0.000
71	A	103	ILE	0	-0.024	-0.017	23.272	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	104	ASN	0	0.047	0.019	20.144	0.856	0.856	0.000	0.000	0.000	0.000
73	A	105	PRO	0	-0.018	-0.017	23.472	0.297	0.297	0.000	0.000	0.000	0.000
74	A	106	LEU	0	0.015	-0.008	23.885	0.574	0.574	0.000	0.000	0.000	0.000
75	A	107	ASP	-1	-0.803	-0.841	22.944	-11.677	-11.677	0.000	0.000	0.000	0.000
76	A	108	GLY	0	0.026	0.013	23.842	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	109	THR	0	-0.076	-0.074	25.569	0.482	0.482	0.000	0.000	0.000	0.000
78	A	110	TYR	0	-0.074	-0.041	27.998	0.358	0.358	0.000	0.000	0.000	0.000
79	A	111	PRO	0	0.013	0.026	29.371	0.120	0.120	0.000	0.000	0.000	0.000
80	A	112	PRO	0	0.030	0.015	30.869	0.268	0.268	0.000	0.000	0.000	0.000
81	A	113	GLY	0	-0.040	-0.011	33.580	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	114	THR	0	-0.057	-0.041	33.568	0.098	0.098	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.935	-0.978	36.825	-7.114	-7.114	0.000	0.000	0.000	0.000
84	A	116	GLN	0	-0.022	-0.002	32.576	0.126	0.126	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.017	-0.015	33.657	0.273	0.273	0.000	0.000	0.000	0.000
86	A	118	PRO	0	0.042	0.023	36.981	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	119	ALA	0	-0.022	0.006	36.891	0.144	0.144	0.000	0.000	0.000	0.000
88	A	120	ASN	0	0.010	-0.016	37.293	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	121	PRO	0	0.017	0.014	33.376	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	122	ASN	0	-0.069	-0.037	33.120	-0.364	-0.364	0.000	0.000	0.000	0.000
91	A	123	PRO	0	0.029	0.016	30.934	0.190	0.190	0.000	0.000	0.000	0.000
92	A	124	SER	0	-0.045	-0.040	33.757	0.067	0.067	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.001	-0.012	33.056	-0.296	-0.296	0.000	0.000	0.000	0.000
94	A	126	GLU	-1	-0.763	-0.817	36.523	-7.738	-7.738	0.000	0.000	0.000	0.000
95	A	127	GLU	-1	-0.776	-0.868	37.793	-7.625	-7.625	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.020	-0.009	39.036	0.046	0.046	0.000	0.000	0.000	0.000
97	A	129	HIS	0	0.057	0.039	32.738	0.055	0.055	0.000	0.000	0.000	0.000
98	A	130	PRO	0	-0.049	-0.013	37.199	0.237	0.237	0.000	0.000	0.000	0.000
99	A	131	LEU	0	0.022	0.009	39.786	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	132	ASN	0	-0.085	-0.048	41.969	0.029	0.029	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.018	0.017	36.463	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	134	PHE	0	0.026	0.003	34.784	0.129	0.129	0.000	0.000	0.000	0.000
103	A	135	MET	0	0.003	0.007	29.893	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	136	PHE	0	-0.017	-0.017	28.333	0.196	0.196	0.000	0.000	0.000	0.000
105	A	137	GLN	0	-0.008	-0.028	25.372	-0.470	-0.470	0.000	0.000	0.000	0.000
106	A	138	GLY	0	0.145	0.090	25.548	-0.383	-0.383	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.066	-0.031	24.854	-0.203	-0.203	0.000	0.000	0.000	0.000
108	A	140	ARG	1	0.938	0.952	28.349	9.136	9.136	0.000	0.000	0.000	0.000
109	A	141	PHE	0	0.006	-0.001	29.098	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.826	0.882	34.072	8.296	8.296	0.000	0.000	0.000	0.000
111	A	143	ASN	0	0.017	0.005	37.439	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.937	0.965	39.625	7.491	7.491	0.000	0.000	0.000	0.000
113	A	145	GLN	0	-0.031	-0.023	42.248	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.021	0.019	41.217	0.126	0.126	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.006	0.003	38.841	-0.188	-0.188	0.000	0.000	0.000	0.000
116	A	148	LEU	0	0.001	0.010	34.808	0.043	0.043	0.000	0.000	0.000	0.000
117	A	149	THR	0	-0.035	-0.025	33.872	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.005	-0.012	28.912	0.096	0.096	0.000	0.000	0.000	0.000
119	A	151	TYR	0	-0.020	-0.006	29.431	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.002	0.003	26.920	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.124	0.077	27.202	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	154	THR	0	-0.096	-0.056	28.017	0.518	0.518	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.006	-0.006	29.064	-0.274	-0.274	0.000	0.000	0.000	0.000
124	A	156	THR	0	0.022	0.012	31.434	0.197	0.197	0.000	0.000	0.000	0.000
125	A	157	GLN	0	-0.023	-0.007	31.688	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	158	GLY	0	0.036	0.026	34.709	0.242	0.242	0.000	0.000	0.000	0.000
127	A	159	THR	0	-0.122	-0.076	37.292	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	160	ASP	-1	-0.867	-0.917	39.481	-7.135	-7.135	0.000	0.000	0.000	0.000
129	A	161	PRO	0	-0.044	-0.018	41.318	0.093	0.093	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.021	-0.021	35.598	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	163	LYS	1	0.779	0.875	37.535	7.375	7.375	0.000	0.000	0.000	0.000
132	A	164	THR	0	0.016	0.012	33.467	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	165	TYR	0	-0.026	-0.012	35.046	0.217	0.217	0.000	0.000	0.000	0.000
134	A	166	TYR	0	-0.021	-0.019	33.130	-0.425	-0.425	0.000	0.000	0.000	0.000
135	A	167	GLN	0	0.011	0.021	29.102	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	168	TYR	0	-0.025	-0.041	31.995	-0.185	-0.185	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.006	-0.009	28.613	0.336	0.336	0.000	0.000	0.000	0.000
138	A	170	PRO	0	-0.038	-0.011	31.741	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	171	VAL	0	-0.017	-0.011	30.165	-0.281	-0.281	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.019	0.002	27.123	0.243	0.243	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.049	-0.016	26.936	0.095	0.095	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.840	0.881	28.690	9.426	9.426	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.025	0.017	28.297	0.309	0.309	0.000	0.000	0.000	0.000
144	A	176	MET	0	0.011	0.021	29.672	0.145	0.145	0.000	0.000	0.000	0.000
145	A	177	TYR	0	0.026	0.008	31.384	0.399	0.399	0.000	0.000	0.000	0.000
146	A	178	ASP	-1	-0.796	-0.884	33.415	-8.785	-8.785	0.000	0.000	0.000	0.000
147	A	179	ALA	0	-0.066	-0.031	33.121	0.249	0.249	0.000	0.000	0.000	0.000
148	A	180	TYR	0	0.031	0.018	35.115	0.267	0.267	0.000	0.000	0.000	0.000
149	A	181	TRP	0	-0.021	-0.011	36.400	0.199	0.199	0.000	0.000	0.000	0.000
150	A	182	ASN	0	-0.095	-0.040	37.983	0.071	0.071	0.000	0.000	0.000	0.000
151	A	183	GLY	0	0.028	0.009	39.959	0.090	0.090	0.000	0.000	0.000	0.000
152	A	184	LYS	1	0.842	0.926	34.080	9.282	9.282	0.000	0.000	0.000	0.000
153	A	185	PHE	0	0.072	0.040	32.799	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	186	ARG	1	0.904	0.960	38.703	7.519	7.519	0.000	0.000	0.000	0.000
155	A	187	ASP	-1	-0.836	-0.916	38.917	-8.049	-8.049	0.000	0.000	0.000	0.000
156	A	188	VAL	0	0.019	0.007	37.389	0.088	0.088	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.018	-0.004	38.781	0.060	0.060	0.000	0.000	0.000	0.000
158	A	190	PHE	0	-0.043	-0.032	40.520	0.056	0.056	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.020	0.009	43.435	0.274	0.274	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.042	-0.025	45.492	0.021	0.021	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.041	0.022	47.754	0.070	0.070	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.035	-0.019	46.526	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	195	ASN	0	-0.005	-0.005	43.630	0.054	0.054	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.855	-0.944	41.424	-7.435	-7.435	0.000	0.000	0.000	0.000
165	A	197	ASP	-1	-0.909	-0.939	37.967	-8.475	-8.475	0.000	0.000	0.000	0.000
166	A	198	PRO	0	-0.118	-0.050	34.477	0.121	0.121	0.000	0.000	0.000	0.000
167	A	199	LEU	0	0.031	0.014	37.071	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	200	VAL	0	0.000	-0.003	33.524	-0.203	-0.203	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.014	0.001	34.254	0.232	0.232	0.000	0.000	0.000	0.000
170	A	202	GLU	-1	-0.884	-0.939	34.946	-8.634	-8.634	0.000	0.000	0.000	0.000
171	A	203	TYR	0	-0.027	-0.015	32.230	-0.262	-0.262	0.000	0.000	0.000	0.000
172	A	204	GLN	0	0.017	-0.013	29.583	-0.476	-0.476	0.000	0.000	0.000	0.000
173	A	205	GLY	0	0.059	0.030	28.728	-0.484	-0.484	0.000	0.000	0.000	0.000
174	A	206	GLN	0	-0.080	-0.038	28.170	0.443	0.443	0.000	0.000	0.000	0.000
175	A	207	LEU	0	0.020	0.018	27.692	-0.397	-0.397	0.000	0.000	0.000	0.000
176	A	208	SER	0	-0.037	-0.026	23.881	0.042	0.042	0.000	0.000	0.000	0.000
177	A	209	TYR	0	-0.008	-0.012	24.085	0.423	0.423	0.000	0.000	0.000	0.000
178	A	210	LEU	0	0.016	0.039	18.405	-0.417	-0.417	0.000	0.000	0.000	0.000
179	A	211	PRO	0	0.008	0.006	16.959	0.619	0.619	0.000	0.000	0.000	0.000
180	A	212	GLN	0	-0.031	0.007	18.111	-0.166	-0.166	0.000	0.000	0.000	0.000
181	A	213	PRO	0	0.041	0.017	15.397	0.328	0.328	0.000	0.000	0.000	0.000
182	A	214	PRO	0	-0.024	-0.006	14.297	-0.777	-0.777	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.010	-0.018	8.159	0.006	0.006	0.000	0.000	0.000	0.000
184	A	216	ASN	0	-0.028	-0.019	9.445	-0.892	-0.892	0.000	0.000	0.000	0.000
185	A	217	ALA	0	0.000	0.016	10.793	1.340	1.340	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.035	-0.009	13.361	-0.570	-0.570	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)