FMO DATABASE

FMODB ID: 988L2

Calculation Name: 4LLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LLA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N423

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1989679.442103
FMO2-HF: Nuclear repulsion	1913875.543237
FMO2-HF: Total energy	-75803.898866
FMO2-MP2: Total energy	-76023.951472

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-9.913	-4.296	3.115	-3.422	-5.305	-0.019

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.017

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	6	LYS	1	0.872	0.937	3.865	-1.348	-0.450	0.001	-0.396	-0.503	0.002
4	A	7	PRO	0	-0.041	-0.009	6.276	0.606	0.606	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.021	-0.017	8.488	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.018	-0.033	12.169	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.001	0.017	14.923	0.046	0.046	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.036	0.004	18.572	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.034	0.004	21.901	0.033	0.033	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.038	0.005	24.940	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.047	0.011	25.946	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.016	0.025	24.165	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.059	-0.031	25.770	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	17	MET	0	0.022	0.031	28.138	0.008	0.008	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.001	0.004	31.132	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.038	-0.041	33.432	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.027	-0.004	34.157	0.007	0.007	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.845	-0.906	31.830	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.088	-0.065	28.060	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.022	0.012	24.041	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.045	-0.024	21.509	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.039	0.020	18.141	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.045	-0.021	16.782	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	CYS	0	-0.042	-0.014	11.536	0.020	0.020	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.047	0.020	12.178	0.036	0.036	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.006	-0.002	6.552	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.753	-0.862	6.867	1.395	1.395	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.040	-0.003	2.482	-0.413	0.360	0.394	-0.356	-0.810	0.000
29	A	32	GLY	0	0.015	0.006	5.535	-0.332	-0.332	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.053	-0.042	2.593	-1.880	-0.810	1.627	-1.172	-1.524	-0.012
31	A	34	ASP	-1	-0.751	-0.853	8.040	0.176	0.176	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.818	0.913	9.976	0.445	0.445	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.027	0.012	8.597	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.013	-0.018	11.016	0.104	0.104	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.005	0.017	12.444	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.007	-0.022	11.751	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.870	0.942	16.780	0.286	0.286	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.822	-0.902	16.619	-0.627	-0.627	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.027	-0.013	19.401	0.043	0.043	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.901	-0.934	20.865	-0.252	-0.252	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.875	0.922	20.439	0.263	0.263	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.885	-0.923	20.577	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.015	-0.011	15.698	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.946	0.970	17.333	0.330	0.330	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.026	0.023	13.823	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.009	-0.004	14.884	0.050	0.050	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.021	0.002	14.275	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.021	-0.003	12.941	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.867	0.933	13.920	0.072	0.072	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.037	0.010	12.756	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.029	-0.001	15.984	0.014	0.014	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.003	-0.006	16.699	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.028	0.009	15.953	0.019	0.019	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.006	-0.003	13.140	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.006	0.002	11.393	0.076	0.076	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.021	-0.005	9.639	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.004	-0.008	11.161	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.008	0.007	13.391	0.016	0.016	0.000	0.000	0.000	0.000
59	A	62	ASN	0	0.032	0.017	15.361	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.024	0.002	13.962	0.010	0.010	0.000	0.000	0.000	0.000
61	A	64	THR	0	0.010	0.006	19.468	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.035	-0.002	21.958	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.053	0.035	24.825	0.015	0.015	0.000	0.000	0.000	0.000
64	A	67	PRO	0	0.021	-0.001	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.040	0.039	28.417	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.013	-0.016	30.635	0.013	0.013	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.895	0.946	30.897	0.115	0.115	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.024	0.008	29.294	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.003	0.003	26.337	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.030	0.034	25.929	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.010	-0.021	24.391	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.023	-0.011	19.301	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.060	-0.050	18.251	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.842	0.892	13.053	0.672	0.672	0.000	0.000	0.000	0.000
75	A	79	TYR	0	0.024	0.014	7.361	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.057	0.024	6.259	0.372	0.372	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.001	-0.007	5.642	-0.473	-0.473	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.059	0.014	4.304	-0.428	-0.326	-0.001	-0.007	-0.094	0.000
79	A	83	ASN	0	-0.076	-0.060	8.935	-0.232	-0.232	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.004	0.002	11.739	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.066	-0.025	5.834	0.040	0.040	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.012	-0.006	8.754	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.902	-0.926	2.690	-5.339	-4.754	0.095	-0.224	-0.455	-0.002
84	A	88	CYS	0	-0.092	-0.051	4.751	1.454	1.551	-0.001	-0.013	-0.083	0.000
85	A	89	SER	0	-0.030	-0.025	2.537	-4.685	-2.876	0.974	-1.338	-1.444	-0.006
86	A	90	ALA	0	0.018	0.014	3.207	0.987	1.253	0.027	0.085	-0.378	-0.001
87	A	91	PRO	0	0.012	0.009	5.103	0.300	0.317	-0.001	-0.001	-0.014	0.000
88	A	92	SER	0	-0.007	-0.011	8.693	0.051	0.051	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.828	-0.893	10.944	-0.440	-0.440	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.019	0.002	14.131	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.021	0.009	17.049	0.047	0.047	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.801	-0.895	19.477	-0.247	-0.247	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.023	-0.002	22.297	0.019	0.019	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.028	-0.013	24.972	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	ILE	0	0.000	0.006	28.483	0.011	0.011	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.016	-0.025	31.727	0.005	0.005	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.011	-0.007	35.129	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.059	-0.023	34.479	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.031	-0.003	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.919	0.947	39.513	0.091	0.091	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.005	-0.013	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.022	-0.008	42.807	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.028	0.005	40.125	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.023	-0.012	43.441	0.002	0.002	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.032	-0.004	39.875	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.017	-0.012	43.691	0.003	0.003	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.024	0.002	43.253	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	GLN	0	0.010	0.036	45.250	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.048	0.016	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.022	-0.007	47.574	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.010	0.002	45.874	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	THR	0	-0.015	-0.015	46.124	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.013	0.012	43.746	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.035	0.016	46.589	0.002	0.002	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.008	-0.023	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.027	-0.010	42.112	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.875	-0.929	43.098	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.015	-0.039	42.794	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.043	0.025	41.877	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.001	0.004	40.904	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.036	0.025	38.445	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.039	-0.020	40.640	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	127	CYS	0	-0.034	0.020	36.906	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	128	GLN	0	0.048	0.004	41.598	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.021	0.016	43.481	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	TRP	0	0.065	0.033	45.512	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.841	0.916	45.369	0.059	0.059	0.000	0.000	0.000	0.000
128	A	132	GLN	0	0.054	0.038	41.620	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.014	0.029	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	HIS	0	0.000	0.013	35.848	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	THR	0	-0.004	-0.001	31.845	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	PHE	0	-0.003	-0.008	35.112	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.009	-0.015	30.374	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.006	0.023	33.878	0.004	0.004	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.056	-0.043	31.959	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.898	0.945	32.519	0.026	0.026	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.000	-0.001	33.002	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.002	0.010	31.359	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.006	-0.007	27.972	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.013	-0.012	28.604	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.923	-0.968	22.736	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.018	0.032	24.856	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	PRO	0	-0.041	-0.023	25.475	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.035	0.003	28.253	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.815	0.901	27.058	0.173	0.173	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.007	0.010	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.935	0.968	33.431	0.091	0.091	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.061	-0.050	35.227	0.006	0.006	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.044	0.020	38.873	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.053	-0.038	41.994	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.869	-0.928	45.128	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.010	0.013	47.758	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.016	-0.008	50.491	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.833	0.909	47.509	0.044	0.044	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.002	0.003	42.590	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.034	0.000	42.735	0.003	0.003	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.013	-0.001	37.781	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.871	-0.931	39.645	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	163	PHE	0	-0.018	-0.030	34.043	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	164	PRO	0	0.001	-0.001	36.673	0.004	0.004	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.039	-0.018	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.044	0.008	37.826	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	PRO	0	-0.028	-0.015	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.008	0.021	38.263	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	THR	0	0.001	-0.028	36.263	0.006	0.006	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.041	0.003	37.862	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.011	0.015	33.057	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	HIS	0	0.034	0.017	34.835	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.017	0.038	36.812	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.021	0.015	37.333	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.031	-0.042	38.745	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.038	-0.041	34.850	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.936	0.967	37.182	0.051	0.051	0.000	0.000	0.000	0.000
174	A	179	TYR	0	0.052	0.021	35.143	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.057	0.016	37.091	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	SER	0	-0.004	-0.020	33.190	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.009	-0.020	34.813	0.008	0.008	0.000	0.000	0.000	0.000
178	A	183	ASN	0	0.037	-0.005	32.822	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.043	-0.018	32.736	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.798	-0.909	29.932	-0.196	-0.196	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.031	0.002	28.445	0.009	0.009	0.000	0.000	0.000	0.000
182	A	187	TYR	0	-0.003	0.018	23.623	0.003	0.003	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.038	-0.001	29.159	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.007	0.002	31.450	0.004	0.004	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.045	-0.039	34.998	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	HIS	0	0.050	0.033	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.024	0.027	38.525	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	SER	0	-0.010	0.001	39.962	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.879	-0.958	41.999	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.061	-0.019	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.006	-0.002	41.765	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.846	-0.906	41.572	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.009	0.013	39.648	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.014	-0.005	41.893	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.026	0.006	41.115	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.030	-0.005	44.332	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)