FMO DATABASE

FMODB ID: J35G9

Calculation Name: 3WSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q25C86

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3281931.330912
FMO2-HF: Nuclear repulsion	3184863.332528
FMO2-HF: Total energy	-97067.998384
FMO2-MP2: Total energy	-97355.89534

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:25:VAL)

Summations of interaction energy for fragment #1(A:25: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.
-10.634	-1.764	3.263	-3.702	-8.429	-0.007

Interaction energy analysis for fragmet #1(A:25:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.010

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	27	PRO	0	0.060	0.005	3.292	-1.755	0.739	0.094	-1.120	-1.468	0.004
4	A	28	LEU	0	0.001	-0.002	4.863	0.188	0.298	-0.001	-0.003	-0.106	0.000
5	A	29	ASP	-1	-0.908	-0.956	2.714	1.222	2.408	0.213	-0.536	-0.863	-0.003
6	A	30	LEU	0	0.000	-0.003	2.573	-0.423	0.128	0.522	-0.184	-0.888	0.000
7	A	31	VAL	0	-0.018	-0.001	5.890	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.008	-0.001	9.036	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	33	PRO	0	0.058	0.031	6.820	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	34	ILE	0	0.022	0.027	9.121	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	35	SER	0	-0.072	-0.039	11.458	0.011	0.011	0.000	0.000	0.000	0.000
12	A	36	ASP	-1	-0.866	-0.939	13.311	0.042	0.042	0.000	0.000	0.000	0.000
13	A	37	TYR	0	-0.027	-0.016	13.040	0.001	0.001	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.835	0.898	14.948	0.145	0.145	0.000	0.000	0.000	0.000
15	A	39	ILE	0	0.006	0.023	17.497	0.007	0.007	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.067	0.031	17.651	0.004	0.004	0.000	0.000	0.000	0.000
17	A	41	VAL	0	0.021	0.020	18.120	0.006	0.006	0.000	0.000	0.000	0.000
18	A	42	SER	0	-0.058	-0.048	20.695	0.006	0.006	0.000	0.000	0.000	0.000
19	A	43	GLU	-1	-0.933	-0.962	22.787	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.024	-0.037	22.081	0.010	0.010	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.015	0.021	23.981	0.005	0.005	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.047	-0.025	26.742	0.005	0.005	0.000	0.000	0.000	0.000
23	A	47	THR	0	-0.064	-0.034	27.998	0.008	0.008	0.000	0.000	0.000	0.000
24	A	48	LEU	0	0.088	0.056	28.311	0.003	0.003	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.035	0.027	30.580	0.004	0.004	0.000	0.000	0.000	0.000
26	A	50	ARG	1	0.845	0.919	30.919	0.045	0.045	0.000	0.000	0.000	0.000
27	A	51	ASP	-1	-0.818	-0.903	33.024	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	52	THR	0	0.031	-0.030	33.455	0.000	0.000	0.000	0.000	0.000	0.000
29	A	53	ARG	1	0.913	0.977	36.079	0.045	0.045	0.000	0.000	0.000	0.000
30	A	54	GLU	-1	-0.963	-0.980	38.521	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	55	PHE	0	0.007	0.005	38.169	0.002	0.002	0.000	0.000	0.000	0.000
32	A	56	THR	0	0.011	-0.040	38.993	0.002	0.002	0.000	0.000	0.000	0.000
33	A	57	ASN	0	-0.048	-0.031	41.529	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	ALA	0	-0.019	0.001	43.624	0.002	0.002	0.000	0.000	0.000	0.000
35	A	59	VAL	0	0.022	0.012	42.551	0.001	0.001	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.869	0.937	44.229	0.044	0.044	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.054	-0.013	47.520	0.002	0.002	0.000	0.000	0.000	0.000
38	A	62	GLY	0	-0.019	-0.004	48.950	0.002	0.002	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.916	-0.956	47.980	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.018	-0.005	47.254	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	65	ALA	0	-0.009	-0.007	46.365	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.950	0.978	43.943	0.032	0.032	0.000	0.000	0.000	0.000
43	A	67	ALA	0	0.033	0.013	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.923	0.966	41.428	0.042	0.042	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.921	0.967	41.045	0.031	0.031	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.009	-0.001	38.635	0.000	0.000	0.000	0.000	0.000	0.000
47	A	71	PHE	0	-0.010	0.021	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	72	ALA	0	0.084	0.034	34.247	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.004	-0.011	32.852	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.032	-0.036	32.511	0.000	0.000	0.000	0.000	0.000	0.000
51	A	75	ARG	1	0.758	0.849	31.372	0.095	0.095	0.000	0.000	0.000	0.000
52	A	76	MET	0	0.010	0.023	27.042	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	77	SER	0	-0.021	-0.032	26.396	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.083	-0.109	25.367	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.747	-0.881	25.257	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.775	0.913	22.502	0.072	0.072	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.092	-0.054	20.614	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	82	GLU	-1	-0.792	-0.911	21.144	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	83	PRO	0	-0.054	-0.007	16.836	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.063	-0.030	16.368	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.124	0.052	18.890	0.008	0.008	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.840	-0.904	19.149	-0.324	-0.324	0.000	0.000	0.000	0.000
63	A	87	LEU	0	-0.097	-0.054	17.302	0.004	0.004	0.000	0.000	0.000	0.000
64	A	88	PHE	0	-0.077	-0.052	21.782	0.016	0.016	0.000	0.000	0.000	0.000
65	A	89	SER	0	0.089	0.055	25.321	0.011	0.011	0.000	0.000	0.000	0.000
66	A	90	ASP	-1	-0.908	-0.947	27.031	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.065	-0.046	28.358	0.008	0.008	0.000	0.000	0.000	0.000
68	A	92	ASP	-1	-0.768	-0.833	26.990	-0.143	-0.143	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.024	0.037	29.106	0.006	0.006	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.139	-0.122	32.170	0.010	0.010	0.000	0.000	0.000	0.000
71	A	95	ILE	0	-0.059	-0.050	30.165	0.009	0.009	0.000	0.000	0.000	0.000
72	A	96	ASP	-1	-0.789	-0.894	30.307	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	97	SER	0	0.044	0.070	32.650	0.000	0.000	0.000	0.000	0.000	0.000
74	A	98	ARG	1	0.852	0.875	32.867	0.123	0.123	0.000	0.000	0.000	0.000
75	A	99	ALA	0	-0.029	-0.026	36.641	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.949	-0.959	37.069	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	101	ASP	-1	-0.783	-0.872	34.487	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	102	HIS	0	-0.062	-0.030	37.428	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.933	-0.966	40.662	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	104	LYS	1	0.839	0.910	43.791	0.063	0.063	0.000	0.000	0.000	0.000
81	A	105	ALA	0	-0.004	0.005	43.121	0.004	0.004	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.782	-0.871	43.680	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.849	0.917	44.865	0.056	0.056	0.000	0.000	0.000	0.000
84	A	108	ASP	-1	-0.816	-0.905	43.318	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	109	PRO	0	-0.061	-0.047	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.009	0.010	40.595	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	PHE	0	-0.029	0.012	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	112	PHE	0	-0.047	-0.046	38.449	0.006	0.006	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.088	0.048	36.427	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	114	PHE	0	0.007	-0.021	32.124	0.008	0.008	0.000	0.000	0.000	0.000
91	A	115	HIS	1	0.860	0.927	33.048	0.101	0.101	0.000	0.000	0.000	0.000
92	A	116	ARG	1	0.922	0.994	38.290	0.064	0.064	0.000	0.000	0.000	0.000
93	A	117	ILE	0	-0.048	-0.042	39.799	0.005	0.005	0.000	0.000	0.000	0.000
94	A	118	GLU	-1	-0.740	-0.845	38.419	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	119	TYR	0	0.024	0.020	41.318	0.004	0.004	0.000	0.000	0.000	0.000
96	A	120	GLY	0	-0.027	-0.016	44.036	0.003	0.003	0.000	0.000	0.000	0.000
97	A	121	LEU	0	-0.014	-0.013	42.224	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	PHE	0	-0.028	-0.023	40.988	0.003	0.003	0.000	0.000	0.000	0.000
99	A	123	ALA	0	-0.008	0.013	45.528	0.002	0.002	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.042	-0.013	47.415	0.003	0.003	0.000	0.000	0.000	0.000
101	A	125	ASN	0	-0.055	-0.005	48.845	0.002	0.002	0.000	0.000	0.000	0.000
102	A	126	SER	0	-0.041	-0.037	49.403	0.003	0.003	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.072	0.037	48.237	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.933	0.954	49.241	0.035	0.035	0.000	0.000	0.000	0.000
105	A	129	GLY	0	-0.010	-0.009	50.123	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	LEU	0	0.019	0.016	44.826	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	131	ALA	0	0.009	0.009	45.050	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	132	PRO	0	0.042	0.023	45.282	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	133	VAL	0	0.007	0.001	41.191	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	134	ALA	0	0.000	-0.001	40.921	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	135	ASP	-1	-0.915	-0.967	40.580	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.845	0.932	37.578	0.079	0.079	0.000	0.000	0.000	0.000
113	A	137	LEU	0	0.029	0.034	34.788	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.041	-0.008	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.030	-0.017	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	140	ASP	-1	-0.731	-0.827	33.435	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.038	0.025	31.053	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.086	-0.052	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.947	-0.986	31.436	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	144	LEU	0	0.031	0.032	25.756	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.015	-0.017	26.766	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.872	0.937	26.824	0.076	0.076	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.921	0.959	24.981	0.154	0.154	0.000	0.000	0.000	0.000
124	A	148	ILE	0	0.049	0.031	21.274	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.979	0.987	22.090	0.062	0.062	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.058	-0.016	23.012	0.003	0.003	0.000	0.000	0.000	0.000
127	A	151	LEU	0	0.006	0.020	20.070	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	152	THR	0	-0.010	0.004	15.001	0.016	0.016	0.000	0.000	0.000	0.000
129	A	153	PHE	0	0.017	0.002	14.142	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.022	0.013	12.077	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.068	0.026	7.574	0.054	0.054	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.870	-0.950	9.725	-0.841	-0.841	0.000	0.000	0.000	0.000
133	A	157	LYS	1	0.827	0.904	10.917	0.428	0.428	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.009	0.006	11.395	0.043	0.043	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.008	0.000	8.041	0.043	0.043	0.000	0.000	0.000	0.000
136	A	160	GLY	0	-0.011	-0.011	11.481	0.032	0.032	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.048	0.025	13.850	0.044	0.044	0.000	0.000	0.000	0.000
138	A	162	ALA	0	0.012	0.004	14.522	0.042	0.042	0.000	0.000	0.000	0.000
139	A	163	ALA	0	-0.030	-0.022	15.012	0.033	0.033	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.014	0.011	16.861	0.026	0.026	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.044	0.044	19.546	0.022	0.022	0.000	0.000	0.000	0.000
142	A	166	MET	0	-0.085	-0.042	18.658	0.032	0.032	0.000	0.000	0.000	0.000
143	A	167	GLU	-1	-0.823	-0.901	21.287	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	168	GLU	-1	-0.876	-0.933	23.192	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.014	0.036	24.378	0.019	0.019	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.050	-0.031	25.373	0.015	0.015	0.000	0.000	0.000	0.000
147	A	171	ALA	0	-0.050	-0.036	27.034	0.013	0.013	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.117	-0.095	28.309	0.006	0.006	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.999	1.006	26.734	0.153	0.153	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.009	0.026	29.862	0.012	0.012	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.094	-0.045	32.088	0.007	0.007	0.000	0.000	0.000	0.000
152	A	176	GLY	0	-0.011	-0.009	34.371	0.007	0.007	0.000	0.000	0.000	0.000
153	A	177	GLU	-1	-0.900	-0.936	31.955	-0.117	-0.117	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.792	-0.879	31.257	-0.114	-0.114	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.854	-0.931	34.005	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.902	0.945	36.731	0.082	0.082	0.000	0.000	0.000	0.000
157	A	181	TYR	0	-0.104	-0.096	39.850	0.004	0.004	0.000	0.000	0.000	0.000
158	A	182	SER	0	-0.098	-0.063	38.650	0.003	0.003	0.000	0.000	0.000	0.000
159	A	183	HIS	0	-0.023	-0.002	38.289	0.002	0.002	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.055	-0.045	35.672	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.660	-0.848	32.918	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	186	LEU	0	-0.057	-0.031	31.306	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	187	TRP	0	-0.060	-0.032	30.404	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.751	-0.855	29.062	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	189	PHE	0	-0.014	-0.007	26.904	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	190	GLN	0	-0.046	-0.028	25.504	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	191	ALA	0	-0.013	-0.002	24.858	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	192	ASN	0	0.027	-0.004	22.846	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	193	PHE	0	-0.003	-0.015	21.013	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.853	-0.941	20.020	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	195	GLY	0	0.005	0.017	19.291	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	ALA	0	0.013	0.000	16.445	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	197	LYS	1	0.857	0.925	15.212	0.077	0.077	0.000	0.000	0.000	0.000
174	A	198	LYS	1	0.958	0.991	15.302	0.067	0.067	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.009	-0.005	11.056	0.012	0.012	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.003	0.002	10.802	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	201	ASP	-1	-0.898	-0.945	10.967	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	202	LEU	0	-0.071	-0.034	10.678	0.062	0.062	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.025	0.006	5.170	0.052	0.052	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.893	0.965	6.585	0.036	0.036	0.000	0.000	0.000	0.000
181	A	205	PRO	0	-0.047	-0.033	8.048	0.075	0.075	0.000	0.000	0.000	0.000
182	A	206	LEU	0	-0.020	-0.013	2.218	-0.395	-0.100	1.609	-0.320	-1.583	0.003
183	A	207	VAL	0	0.032	0.022	3.575	-0.363	0.240	0.028	-0.201	-0.430	-0.001
184	A	208	VAL	0	-0.059	-0.033	5.059	-0.079	-0.040	-0.001	0.000	-0.037	0.000
185	A	209	LYS	1	0.874	0.943	3.884	-2.509	-2.304	0.000	-0.021	-0.184	0.000
186	A	210	ASP	-1	-0.857	-0.916	5.081	0.977	0.977	0.000	0.000	0.000	0.000
187	A	211	ASN	0	-0.064	-0.035	5.351	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.986	0.993	8.359	-0.228	-0.228	0.000	0.000	0.000	0.000
189	A	213	ALA	0	0.017	0.002	11.058	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.005	-0.007	8.819	0.003	0.003	0.000	0.000	0.000	0.000
191	A	215	ALA	0	0.039	0.012	9.408	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	216	ASP	-1	-0.834	-0.926	11.129	0.009	0.009	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.762	0.894	14.408	0.251	0.251	0.000	0.000	0.000	0.000
194	A	218	VAL	0	0.017	0.014	11.945	0.007	0.007	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.858	-0.933	14.800	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	220	ALA	0	0.012	0.015	16.548	0.009	0.009	0.000	0.000	0.000	0.000
197	A	221	ASN	0	0.008	0.006	17.816	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	222	PHE	0	0.089	0.025	15.520	0.008	0.008	0.000	0.000	0.000	0.000
199	A	223	ASP	-1	-0.911	-0.941	19.967	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.104	-0.058	22.430	0.012	0.012	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.019	0.037	22.702	0.011	0.011	0.000	0.000	0.000	0.000
202	A	226	PHE	0	0.030	0.011	20.623	0.008	0.008	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.928	0.970	25.668	0.055	0.055	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.081	-0.070	27.532	0.007	0.007	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.073	0.031	27.624	0.005	0.005	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.050	-0.014	30.056	0.005	0.005	0.000	0.000	0.000	0.000
207	A	231	LYS	1	0.844	0.927	31.868	0.072	0.072	0.000	0.000	0.000	0.000
208	A	232	TYR	0	0.033	0.028	32.465	0.003	0.003	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.908	0.969	30.385	0.055	0.055	0.000	0.000	0.000	0.000
210	A	234	THR	0	-0.016	-0.012	36.397	0.001	0.001	0.000	0.000	0.000	0.000
211	A	235	ALA	0	-0.022	-0.023	39.646	0.001	0.001	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.929	-0.963	41.437	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.000	0.006	37.519	0.001	0.001	0.000	0.000	0.000	0.000
214	A	238	GLY	0	0.004	0.015	36.105	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	PHE	0	-0.014	-0.018	30.782	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	GLU	-1	-0.948	-0.978	36.685	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	241	LEU	0	-0.005	-0.001	37.641	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	TYR	0	0.043	-0.019	33.121	0.002	0.002	0.000	0.000	0.000	0.000
219	A	243	GLY	0	-0.027	-0.018	37.954	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	244	LYS	1	0.872	0.936	40.155	0.049	0.049	0.000	0.000	0.000	0.000
221	A	245	LEU	0	0.023	0.034	33.669	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	SER	0	-0.018	0.000	38.298	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	247	GLU	-1	-0.867	-0.946	37.640	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	248	ARG	1	0.911	0.944	36.612	0.059	0.059	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.858	-0.939	34.808	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.901	0.962	33.023	0.075	0.075	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.964	0.981	31.865	0.080	0.080	0.000	0.000	0.000	0.000
228	A	252	VAL	0	-0.063	-0.028	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.032	-0.013	27.625	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	254	ALA	0	0.068	0.031	27.135	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	255	GLY	0	0.026	0.022	26.120	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.857	0.909	24.382	0.088	0.088	0.000	0.000	0.000	0.000
233	A	257	VAL	0	0.020	0.013	22.649	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	258	ASN	0	-0.022	-0.036	21.553	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	259	THR	0	-0.048	-0.012	18.906	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.015	0.001	17.685	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	261	ALA	0	0.038	0.031	16.533	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.920	-0.970	16.314	-0.318	-0.318	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.861	-0.942	13.802	-0.371	-0.371	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.012	-0.013	12.022	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.002	0.003	11.588	-0.147	-0.147	0.000	0.000	0.000	0.000
242	A	266	LYS	1	0.936	0.972	10.469	0.395	0.395	0.000	0.000	0.000	0.000
243	A	267	MET	0	-0.037	-0.031	7.348	-0.163	-0.163	0.000	0.000	0.000	0.000
244	A	268	ARG	1	0.911	0.953	6.770	0.560	0.560	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.071	0.038	7.281	-0.357	-0.357	0.000	0.000	0.000	0.000
246	A	270	LEU	0	-0.101	-0.049	5.205	-0.336	-0.336	0.000	0.000	0.000	0.000
247	A	271	LEU	0	-0.066	-0.021	2.748	-2.954	-1.062	0.543	-0.640	-1.796	-0.003
248	A	272	GLY	0	-0.001	0.009	3.195	-2.701	-1.289	0.257	-0.673	-0.996	-0.007
249	A	273	LEU	0	-0.054	-0.025	4.562	0.520	0.603	-0.001	-0.004	-0.078	0.000
250	A	274	ASP	-1	-0.880	-0.939	7.555	-0.770	-0.770	0.000	0.000	0.000	0.000
251	A	275	LEU	0	-0.069	-0.023	8.242	0.262	0.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)