FMO DATABASE

FMODB ID: 85ZLY

Calculation Name: 3SK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q53VY2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2997053.620377
FMO2-HF: Nuclear repulsion	2906475.507586
FMO2-HF: Total energy	-90578.112791
FMO2-MP2: Total energy	-90848.076899

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.
-13.68	-6.589	2.393	-4.046	-5.437	0.026

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 : 0.074 / q_NPA : 0.039

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	ALA	0	0.021	0.017	2.925	-4.374	-0.949	0.285	-1.818	-1.892	0.012
4	A	7	ALA	0	-0.001	-0.006	2.426	-7.205	-4.827	1.665	-1.720	-2.322	0.015
5	A	8	LEU	0	0.013	0.010	4.107	-0.994	-0.548	0.003	-0.145	-0.304	0.000
6	A	9	ALA	0	-0.022	-0.014	6.066	0.133	0.133	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.041	-0.028	6.371	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	11	TRP	0	-0.035	0.004	8.007	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.043	0.035	9.631	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.826	0.919	12.245	0.447	0.447	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.025	0.015	15.617	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.020	0.016	19.050	0.010	0.010	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.048	0.014	20.342	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.009	-0.004	17.668	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.003	-0.008	16.789	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.020	0.024	18.394	0.013	0.013	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.001	0.002	13.242	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.010	-0.012	14.252	0.025	0.025	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.045	0.009	11.711	0.024	0.024	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.001	-0.003	14.835	0.018	0.018	0.000	0.000	0.000	0.000
21	A	24	HIS	0	-0.010	0.002	17.565	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.023	0.002	16.158	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.024	-0.017	16.156	0.008	0.008	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.721	-0.821	19.955	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.031	0.010	22.574	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.002	-0.002	22.332	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.029	-0.014	24.066	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.027	0.008	25.779	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.001	0.005	27.280	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.004	-0.004	27.065	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.042	-0.023	29.444	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.041	0.008	31.778	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.007	0.008	30.819	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.842	0.905	30.050	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.028	0.009	35.519	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.783	-0.868	37.219	0.006	0.006	0.000	0.000	0.000	0.000
37	A	40	PRO	0	-0.029	-0.023	39.321	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.039	0.006	41.487	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.928	0.958	42.401	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.032	0.015	38.285	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.843	0.916	36.653	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.009	0.004	38.181	0.003	0.003	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.005	0.003	39.990	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.019	-0.029	32.476	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.025	-0.017	35.563	0.003	0.003	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.860	-0.907	37.074	0.022	0.022	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.813	-0.875	35.607	0.019	0.019	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.021	-0.024	31.999	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.048	0.039	33.829	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.055	-0.024	30.183	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.032	0.005	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.801	-0.900	34.276	0.032	0.032	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.900	-0.943	31.560	0.052	0.052	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.018	0.006	29.898	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.006	-0.003	29.650	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.005	-0.005	30.702	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.019	0.018	26.397	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	TRP	0	0.022	-0.003	24.809	0.008	0.008	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.015	0.008	26.188	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.002	-0.007	26.230	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.005	0.000	21.806	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.048	-0.017	22.175	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.030	0.026	23.826	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.001	0.007	21.655	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.106	-0.061	18.246	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.041	0.033	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.741	-0.840	20.425	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.001	-0.004	15.205	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.040	-0.032	17.155	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.854	0.899	17.917	0.074	0.074	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.010	0.013	12.994	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.007	-0.011	13.927	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.015	0.008	12.388	0.019	0.019	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.028	-0.001	14.511	0.024	0.024	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.046	-0.017	17.240	0.033	0.033	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.033	-0.002	13.410	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.022	0.019	14.490	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	102	TRP	0	0.019	-0.001	23.113	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	103	VAL	0	-0.015	-0.017	24.215	0.012	0.012	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.062	0.044	24.859	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	105	HIS	0	0.035	-0.011	21.415	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.100	0.048	22.764	0.001	0.001	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.018	-0.009	25.076	0.009	0.009	0.000	0.000	0.000	0.000
84	A	108	PHE	0	-0.032	-0.018	19.316	0.002	0.002	0.000	0.000	0.000	0.000
85	A	109	THR	0	0.004	0.005	20.987	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	110	GLU	-1	-0.718	-0.840	22.024	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	111	LEU	0	-0.099	-0.070	21.824	0.009	0.009	0.000	0.000	0.000	0.000
88	A	112	PHE	0	-0.023	-0.019	16.811	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	113	LEU	0	0.072	0.039	19.793	0.020	0.020	0.000	0.000	0.000	0.000
90	A	114	ARG	1	0.862	0.939	21.939	0.035	0.035	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.866	0.934	18.639	0.051	0.051	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.026	0.008	15.517	0.009	0.009	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.018	0.011	19.464	0.023	0.023	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.765	0.886	22.667	0.000	0.000	0.000	0.000	0.000	0.000
95	A	119	GLU	-1	-0.819	-0.872	17.213	0.064	0.064	0.000	0.000	0.000	0.000
96	A	120	LYS	1	0.806	0.884	18.033	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	121	GLY	0	0.041	0.027	21.609	0.005	0.005	0.000	0.000	0.000	0.000
98	A	122	LEU	0	-0.011	0.012	25.157	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	123	PRO	0	0.028	0.010	27.254	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.818	-0.915	28.228	0.006	0.006	0.000	0.000	0.000	0.000
101	A	125	ARG	1	0.921	0.950	29.909	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.081	0.058	30.737	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.015	0.008	26.012	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	128	ASN	0	-0.059	-0.048	27.610	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.888	-0.936	29.290	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	130	LEU	0	0.013	0.004	27.813	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	131	ALA	0	-0.040	-0.019	25.682	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	132	ALA	0	-0.030	-0.026	26.841	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	133	ALA	0	-0.015	0.001	29.745	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	134	LEU	0	-0.013	-0.005	24.615	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	135	GLY	0	-0.004	0.006	26.174	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.061	-0.036	27.535	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	137	HIS	0	-0.077	-0.054	29.182	0.001	0.001	0.000	0.000	0.000	0.000
114	A	138	HIS	0	0.042	0.017	32.173	0.006	0.006	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.068	0.032	32.291	0.003	0.003	0.000	0.000	0.000	0.000
116	A	140	PHE	0	-0.042	0.002	33.509	0.003	0.003	0.000	0.000	0.000	0.000
117	A	141	PRO	0	-0.025	-0.015	31.570	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.019	0.016	28.768	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	143	ASN	0	0.030	0.003	30.804	0.001	0.001	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.022	-0.006	30.932	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.729	-0.843	30.662	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	146	GLU	-1	-0.827	-0.902	28.584	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	147	LYS	1	0.836	0.905	26.349	0.038	0.038	0.000	0.000	0.000	0.000
124	A	148	SER	0	-0.029	0.003	25.686	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.835	0.894	25.981	0.083	0.083	0.000	0.000	0.000	0.000
126	A	150	ALA	0	0.050	0.031	22.458	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	151	ARG	1	0.944	0.956	21.333	0.056	0.056	0.000	0.000	0.000	0.000
128	A	152	ARG	1	0.801	0.887	21.353	0.092	0.092	0.000	0.000	0.000	0.000
129	A	153	HIS	0	0.062	0.037	19.065	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	154	LEU	0	-0.037	-0.011	16.557	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	155	ARG	1	0.899	0.948	16.542	0.107	0.107	0.000	0.000	0.000	0.000
132	A	156	THR	0	0.021	0.015	17.102	0.008	0.008	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.808	-0.832	12.755	-0.408	-0.408	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.825	-0.919	7.604	-1.365	-1.365	0.000	0.000	0.000	0.000
135	A	159	PRO	0	0.024	-0.017	9.240	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.044	0.038	2.638	-1.006	-0.164	0.440	-0.363	-0.919	-0.001
137	A	161	TRP	0	0.021	0.001	6.706	0.198	0.198	0.000	0.000	0.000	0.000
138	A	162	LYS	1	0.769	0.871	9.492	0.562	0.562	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.870	-0.941	6.843	-0.207	-0.207	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.001	-0.003	7.264	0.307	0.307	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.762	0.843	8.599	0.470	0.470	0.000	0.000	0.000	0.000
142	A	166	ARG	1	0.783	0.852	11.641	0.023	0.023	0.000	0.000	0.000	0.000
143	A	167	TRP	0	0.006	-0.003	7.314	0.125	0.125	0.000	0.000	0.000	0.000
144	A	168	LEU	0	-0.015	-0.013	10.440	0.005	0.005	0.000	0.000	0.000	0.000
145	A	169	LEU	0	0.016	0.014	12.418	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	170	GLU	-1	-0.841	-0.904	13.045	0.267	0.267	0.000	0.000	0.000	0.000
147	A	171	GLU	-1	-0.810	-0.888	11.947	0.395	0.395	0.000	0.000	0.000	0.000
148	A	172	VAL	0	0.013	0.010	14.043	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	173	PHE	0	0.030	-0.002	17.393	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	174	ARG	1	0.854	0.925	12.154	-0.477	-0.477	0.000	0.000	0.000	0.000
151	A	175	ARG	1	0.728	0.845	13.486	-0.230	-0.230	0.000	0.000	0.000	0.000
152	A	176	LEU	0	-0.021	-0.013	19.068	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	177	GLY	0	-0.020	0.015	21.596	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	178	ALA	0	-0.036	-0.015	22.690	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	179	PRO	0	-0.037	-0.004	23.721	0.013	0.013	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.015	-0.014	24.793	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	181	PRO	0	-0.013	-0.003	26.977	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	182	PRO	0	0.011	0.015	30.474	0.003	0.003	0.000	0.000	0.000	0.000
159	A	183	SER	0	-0.046	-0.027	31.033	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	184	GLN	0	-0.129	-0.073	33.496	0.003	0.003	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.050	0.029	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.018	-0.009	33.272	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	187	GLY	0	-0.078	-0.048	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	188	GLU	-1	-0.751	-0.877	33.997	0.038	0.038	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.069	0.028	33.365	0.003	0.003	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.729	0.848	35.518	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	191	PRO	0	0.084	0.018	37.444	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.850	-0.940	37.805	0.003	0.003	0.000	0.000	0.000	0.000
169	A	193	ALA	0	-0.005	0.025	35.242	0.000	0.000	0.000	0.000	0.000	0.000
170	A	194	VAL	0	-0.032	-0.018	32.439	0.001	0.001	0.000	0.000	0.000	0.000
171	A	195	LEU	0	-0.011	-0.010	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	196	ARG	1	0.801	0.868	35.500	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.007	0.009	28.980	0.000	0.000	0.000	0.000	0.000	0.000
174	A	198	MET	0	-0.057	-0.009	30.908	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	199	ALA	0	0.015	0.007	32.096	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	200	LEU	0	0.002	0.010	30.396	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.012	-0.020	27.646	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	202	SER	0	-0.023	-0.003	28.926	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.014	0.001	31.256	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	204	ALA	0	0.001	-0.011	28.009	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.842	-0.922	24.867	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	206	TRP	0	-0.011	0.010	27.317	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	207	VAL	0	-0.005	-0.006	30.115	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.013	-0.014	24.830	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.041	-0.032	25.768	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	210	ASP	-1	-0.849	-0.886	26.866	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	211	PRO	0	-0.006	-0.005	26.563	0.004	0.004	0.000	0.000	0.000	0.000
188	A	212	SER	0	-0.118	-0.083	28.090	0.003	0.003	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.053	-0.033	30.115	0.005	0.005	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.027	-0.010	24.939	0.007	0.007	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.016	0.021	25.477	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	216	TYR	0	0.014	-0.003	22.025	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	217	GLY	0	0.034	0.021	19.981	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.731	0.851	20.000	0.023	0.023	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.777	-0.876	13.830	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.035	0.016	13.246	0.016	0.016	0.000	0.000	0.000	0.000
197	A	221	ARG	1	0.838	0.888	9.621	0.153	0.153	0.000	0.000	0.000	0.000
198	A	222	ARG	1	0.842	0.925	13.034	0.005	0.005	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.066	0.026	16.420	0.012	0.012	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.908	-0.953	18.385	0.031	0.031	0.000	0.000	0.000	0.000
201	A	225	TYR	0	-0.006	-0.013	18.233	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	226	LEU	0	0.035	0.017	20.267	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.946	0.970	22.089	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.771	-0.854	23.640	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	229	ALA	0	0.019	0.008	22.780	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	230	LEU	0	0.000	-0.010	24.872	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	ARG	1	0.745	0.846	27.703	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.014	-0.002	25.609	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	233	ALA	0	0.031	0.017	28.379	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	234	GLN	0	-0.032	-0.026	30.125	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.875	-0.935	32.691	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	236	ALA	0	-0.005	0.011	31.717	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	237	LEU	0	-0.007	-0.014	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	ASN	0	-0.021	-0.014	35.658	0.000	0.000	0.000	0.000	0.000	0.000
215	A	239	ARG	1	0.882	0.949	33.753	0.018	0.018	0.000	0.000	0.000	0.000
216	A	240	LEU	0	-0.007	0.001	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.024	0.008	38.556	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	TRP	0	-0.040	-0.013	40.472	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.052	0.007	43.754	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.065	-0.022	45.188	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	PHE	0	-0.036	-0.009	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	ALA	0	0.004	0.016	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	247	LYS	1	0.920	0.956	43.811	0.016	0.016	0.000	0.000	0.000	0.000
224	A	248	ALA	0	-0.010	0.003	45.754	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	GLN	0	0.001	0.008	43.995	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.825	0.885	38.137	0.014	0.014	0.000	0.000	0.000	0.000
227	A	251	ARG	1	0.937	0.968	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.816	-0.884	38.967	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	253	PHE	0	0.041	0.023	38.194	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	GLY	0	-0.006	0.005	40.583	0.002	0.002	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.817	-0.892	35.964	0.010	0.010	0.000	0.000	0.000	0.000
232	A	256	LEU	0	-0.101	-0.067	39.877	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.044	0.039	34.734	0.001	0.001	0.000	0.000	0.000	0.000
234	A	258	PRO	0	0.013	0.013	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	TYR	0	-0.033	-0.018	40.127	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	ILE	0	0.019	0.008	38.493	0.000	0.000	0.000	0.000	0.000	0.000

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