FMO DATABASE

FMODB ID: 8524Y

Calculation Name: 3K8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K8V

Chain ID: A

ChEMBL ID:

UniProt ID: Q2PHB2

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3561901.830003
FMO2-HF: Nuclear repulsion	3444463.88183
FMO2-HF: Total energy	-117437.948173
FMO2-MP2: Total energy	-117782.656192

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:44:ASP)

Summations of interaction energy for fragment #1(A:44:ASP)

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.
-18.558	-11.147	1.627	-3.782	-5.255	0.04

Interaction energy analysis for fragmet #1(A:44:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.841 / q_NPA : -0.941

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	46	ALA	0	0.002	-0.010	3.831	-6.687	-5.069	0.006	-0.692	-0.932	0.003
4	A	47	GLY	0	0.065	0.040	2.514	-13.033	-10.283	1.311	-1.944	-2.117	0.021
5	A	48	LEU	0	0.029	0.015	2.967	-17.204	-14.244	0.311	-1.136	-2.134	0.016
6	A	49	ALA	0	-0.005	-0.001	5.105	-8.528	-8.445	-0.001	-0.010	-0.072	0.000
7	A	50	ILE	0	-0.026	-0.018	6.981	-5.252	-5.252	0.000	0.000	0.000	0.000
8	A	51	SER	0	0.018	0.001	5.573	-6.227	-6.227	0.000	0.000	0.000	0.000
9	A	52	ASP	-1	-0.913	-0.949	8.269	22.484	22.484	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.972	0.981	10.678	-27.377	-27.377	0.000	0.000	0.000	0.000
11	A	54	MET	0	-0.014	0.001	11.192	-2.612	-2.612	0.000	0.000	0.000	0.000
12	A	55	THR	0	-0.008	0.006	12.039	-2.078	-2.078	0.000	0.000	0.000	0.000
13	A	56	ALA	0	-0.011	0.002	14.379	-1.612	-1.612	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.010	0.003	16.125	-1.896	-1.896	0.000	0.000	0.000	0.000
15	A	58	ILE	0	0.030	0.020	15.349	-1.064	-1.064	0.000	0.000	0.000	0.000
16	A	59	LYS	1	0.943	0.979	17.157	-19.017	-19.017	0.000	0.000	0.000	0.000
17	A	60	GLY	0	0.024	0.013	20.171	-0.835	-0.835	0.000	0.000	0.000	0.000
18	A	61	LEU	0	0.000	-0.015	20.879	-0.805	-0.805	0.000	0.000	0.000	0.000
19	A	62	THR	0	0.008	-0.006	22.282	-0.659	-0.659	0.000	0.000	0.000	0.000
20	A	63	GLN	0	-0.030	-0.029	24.631	-0.947	-0.947	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.001	0.030	26.085	-0.565	-0.565	0.000	0.000	0.000	0.000
22	A	65	GLN	0	0.043	0.020	27.539	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.852	0.925	29.232	-10.579	-10.579	0.000	0.000	0.000	0.000
24	A	67	ASN	0	-0.031	-0.018	29.410	-0.487	-0.487	0.000	0.000	0.000	0.000
25	A	68	ALA	0	0.008	0.006	31.867	-0.357	-0.357	0.000	0.000	0.000	0.000
26	A	69	ASN	0	-0.038	-0.040	32.621	-0.536	-0.536	0.000	0.000	0.000	0.000
27	A	70	ASP	-1	-0.843	-0.908	34.985	9.023	9.023	0.000	0.000	0.000	0.000
28	A	71	GLY	0	0.013	0.005	36.455	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	72	ILE	0	-0.056	-0.027	36.878	-0.259	-0.259	0.000	0.000	0.000	0.000
30	A	73	SER	0	0.002	0.008	39.394	-0.270	-0.270	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.023	0.014	41.214	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.017	0.003	42.530	-0.214	-0.214	0.000	0.000	0.000	0.000
33	A	76	GLN	0	0.040	0.012	43.341	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	77	THR	0	-0.048	-0.022	45.333	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.018	-0.017	47.078	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	79	GLU	-1	-0.874	-0.935	48.370	6.199	6.199	0.000	0.000	0.000	0.000
37	A	80	GLY	0	0.056	0.025	49.949	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	81	ALA	0	-0.020	-0.005	51.756	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	82	LEU	0	-0.005	-0.011	51.506	-0.157	-0.157	0.000	0.000	0.000	0.000
40	A	83	GLY	0	0.005	0.007	54.306	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	84	GLU	-1	-0.838	-0.913	56.095	5.467	5.467	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.021	-0.001	56.839	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	86	SER	0	0.000	-0.002	58.680	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.074	-0.047	59.468	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.013	-0.023	61.719	-0.182	-0.182	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.022	0.007	61.556	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	90	GLN	0	-0.013	-0.009	63.225	-0.157	-0.157	0.000	0.000	0.000	0.000
48	A	91	ARG	1	0.973	1.001	64.498	-5.086	-5.086	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.023	0.013	67.095	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	93	ARG	1	0.793	0.859	67.832	-4.801	-4.801	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.955	-0.983	70.515	4.540	4.540	0.000	0.000	0.000	0.000
52	A	95	LEU	0	0.025	0.012	72.151	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.013	-0.010	73.631	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.025	-0.011	74.087	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	98	GLN	0	-0.001	0.008	76.679	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	99	ALA	0	0.046	0.015	78.300	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	100	SER	0	-0.083	-0.040	78.691	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	101	ASN	0	-0.016	-0.005	81.286	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	102	GLY	0	0.013	0.003	83.805	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	103	THR	0	-0.066	-0.043	87.149	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	104	ASN	0	-0.078	-0.009	82.553	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	105	THR	0	0.003	-0.021	86.916	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.016	-0.007	83.790	0.022	0.022	0.000	0.000	0.000	0.000
64	A	107	THR	0	-0.007	-0.008	85.086	0.034	0.034	0.000	0.000	0.000	0.000
65	A	108	ASP	-1	-0.814	-0.872	84.251	3.847	3.847	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.837	0.914	81.575	-3.798	-3.798	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.835	-0.915	80.359	4.013	4.013	0.000	0.000	0.000	0.000
68	A	111	ALA	0	-0.018	0.000	80.035	0.051	0.051	0.000	0.000	0.000	0.000
69	A	112	LEU	0	0.010	0.013	77.436	0.060	0.060	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.070	0.032	74.276	0.068	0.068	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.007	0.017	75.348	0.065	0.065	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.900	-0.952	72.076	4.574	4.574	0.000	0.000	0.000	0.000
73	A	116	VAL	0	-0.019	-0.015	71.268	0.093	0.093	0.000	0.000	0.000	0.000
74	A	117	THR	0	-0.011	-0.022	70.498	0.072	0.072	0.000	0.000	0.000	0.000
75	A	118	GLN	0	-0.036	-0.005	69.198	0.110	0.110	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.010	-0.002	67.090	0.101	0.101	0.000	0.000	0.000	0.000
77	A	120	GLN	0	-0.024	-0.015	65.769	0.075	0.075	0.000	0.000	0.000	0.000
78	A	121	SER	0	-0.020	-0.014	65.363	0.075	0.075	0.000	0.000	0.000	0.000
79	A	122	GLU	-1	-0.792	-0.862	61.369	5.433	5.433	0.000	0.000	0.000	0.000
80	A	123	ILE	0	-0.030	-0.022	61.103	0.116	0.116	0.000	0.000	0.000	0.000
81	A	124	GLN	0	0.010	-0.007	60.319	0.083	0.083	0.000	0.000	0.000	0.000
82	A	125	ARG	1	0.833	0.879	57.630	-5.429	-5.429	0.000	0.000	0.000	0.000
83	A	126	VAL	0	0.004	0.012	56.060	0.134	0.134	0.000	0.000	0.000	0.000
84	A	127	ALA	0	0.007	0.019	55.755	0.156	0.156	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.917	-0.946	55.515	5.532	5.532	0.000	0.000	0.000	0.000
86	A	129	GLN	0	-0.002	0.006	55.156	0.118	0.118	0.000	0.000	0.000	0.000
87	A	130	THR	0	-0.041	-0.029	50.652	0.138	0.138	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.028	-0.028	48.279	0.072	0.072	0.000	0.000	0.000	0.000
89	A	132	PHE	0	0.022	0.023	40.319	0.001	0.001	0.000	0.000	0.000	0.000
90	A	133	ASN	0	-0.016	-0.017	40.348	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	134	GLY	0	0.023	0.009	43.479	0.115	0.115	0.000	0.000	0.000	0.000
92	A	135	GLN	0	-0.044	-0.009	41.352	0.018	0.018	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.867	0.911	46.297	-6.129	-6.129	0.000	0.000	0.000	0.000
94	A	137	LEU	0	-0.036	-0.020	45.758	0.110	0.110	0.000	0.000	0.000	0.000
95	A	138	LEU	0	-0.002	-0.002	49.339	0.003	0.003	0.000	0.000	0.000	0.000
96	A	139	ASP	-1	-0.743	-0.825	52.588	6.146	6.146	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.013	-0.005	53.211	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	141	SER	0	-0.112	-0.067	50.858	0.084	0.084	0.000	0.000	0.000	0.000
99	A	142	PHE	0	0.036	0.025	43.180	0.165	0.165	0.000	0.000	0.000	0.000
100	A	143	ASN	0	-0.033	-0.041	46.303	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	144	GLY	0	0.008	0.013	43.915	0.031	0.031	0.000	0.000	0.000	0.000
102	A	145	VAL	0	-0.030	-0.009	39.493	0.038	0.038	0.000	0.000	0.000	0.000
103	A	146	GLN	0	0.023	0.011	35.428	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	147	PHE	0	-0.003	0.007	34.026	0.067	0.067	0.000	0.000	0.000	0.000
105	A	148	GLN	0	-0.046	-0.049	26.605	-0.261	-0.261	0.000	0.000	0.000	0.000
106	A	149	ILE	0	-0.006	-0.019	29.517	0.040	0.040	0.000	0.000	0.000	0.000
107	A	150	GLY	0	0.069	0.039	25.880	0.105	0.105	0.000	0.000	0.000	0.000
108	A	151	ALA	0	-0.038	-0.003	20.787	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	152	ASN	0	-0.089	-0.058	20.825	0.844	0.844	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.038	0.012	23.676	-0.575	-0.575	0.000	0.000	0.000	0.000
111	A	154	GLY	0	0.019	0.008	26.620	0.058	0.058	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.840	-0.888	24.451	13.095	13.095	0.000	0.000	0.000	0.000
113	A	156	THR	0	-0.028	-0.025	28.888	-0.116	-0.116	0.000	0.000	0.000	0.000
114	A	157	ILE	0	0.001	0.009	32.237	-0.144	-0.144	0.000	0.000	0.000	0.000
115	A	158	GLY	0	-0.004	0.005	35.327	0.000	0.000	0.000	0.000	0.000	0.000
116	A	159	VAL	0	-0.025	-0.017	38.714	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	160	SER	0	0.022	0.003	41.561	0.061	0.061	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.950	0.972	44.624	-6.767	-6.767	0.000	0.000	0.000	0.000
119	A	162	ILE	0	0.007	0.015	46.556	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	163	MET	0	-0.018	0.005	49.883	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.043	0.004	53.641	0.059	0.059	0.000	0.000	0.000	0.000
122	A	165	ALA	0	-0.020	-0.011	55.947	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	166	GLN	0	0.037	0.023	57.343	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	167	THR	0	0.006	0.007	60.115	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	168	ALA	0	-0.023	-0.008	63.272	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	169	SER	0	-0.047	-0.035	60.017	0.002	0.002	0.000	0.000	0.000	0.000
127	A	170	LEU	0	-0.025	-0.024	59.784	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	171	GLY	0	0.038	0.039	61.281	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	172	GLY	0	-0.011	0.022	62.811	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	173	SER	0	-0.035	-0.039	63.564	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.066	0.037	66.717	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	175	THR	0	-0.037	-0.031	70.307	0.006	0.006	0.000	0.000	0.000	0.000
133	A	176	ARG	1	0.836	0.904	72.899	-4.484	-4.484	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.011	0.012	76.890	0.029	0.029	0.000	0.000	0.000	0.000
135	A	178	THR	0	-0.027	-0.021	77.796	0.001	0.001	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.015	-0.001	80.862	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	180	THR	0	0.006	0.017	80.343	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	181	ILE	0	-0.003	0.035	83.552	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.804	-0.901	84.883	3.910	3.910	0.000	0.000	0.000	0.000
140	A	183	ALA	0	0.021	-0.002	86.685	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	184	THR	0	-0.097	-0.069	87.913	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.862	-0.927	88.907	3.674	3.674	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.090	-0.022	91.278	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.010	-0.040	94.256	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.795	0.891	97.012	-3.303	-3.303	0.000	0.000	0.000	0.000
146	A	189	TYR	0	-0.016	-0.011	96.472	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.875	-0.931	98.405	3.213	3.213	0.000	0.000	0.000	0.000
148	A	191	THR	0	-0.059	-0.025	101.965	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	192	ALA	0	-0.034	-0.014	101.610	0.038	0.038	0.000	0.000	0.000	0.000
150	A	193	MET	0	0.018	0.018	97.057	0.007	0.007	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.026	-0.006	102.244	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	195	ALA	0	-0.009	-0.014	101.750	0.018	0.018	0.000	0.000	0.000	0.000
153	A	196	GLY	0	0.011	0.008	101.347	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	197	ASP	-1	-0.861	-0.916	100.914	3.199	3.199	0.000	0.000	0.000	0.000
155	A	198	LEU	0	-0.009	-0.010	93.470	0.016	0.016	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.059	-0.042	96.435	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.046	0.004	89.759	0.022	0.022	0.000	0.000	0.000	0.000
158	A	201	ASN	0	-0.023	-0.025	88.060	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	202	GLY	0	-0.005	0.002	92.572	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	203	VAL	0	-0.031	-0.011	93.326	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.819	-0.918	95.468	3.322	3.322	0.000	0.000	0.000	0.000
162	A	205	VAL	0	-0.012	0.001	93.788	0.020	0.020	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.018	0.004	96.129	0.006	0.006	0.000	0.000	0.000	0.000
164	A	207	LYS	1	0.767	0.866	99.482	-3.219	-3.219	0.000	0.000	0.000	0.000
165	A	208	ILE	0	-0.026	-0.024	95.610	0.034	0.034	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.830	-0.898	99.683	3.195	3.195	0.000	0.000	0.000	0.000
167	A	210	ALA	0	0.015	0.002	100.190	0.028	0.028	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.027	0.011	96.954	0.009	0.009	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.061	-0.055	97.741	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.009	-0.015	94.092	0.019	0.019	0.000	0.000	0.000	0.000
171	A	214	ALA	0	0.079	0.035	92.783	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.037	0.006	88.870	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.809	-0.885	90.691	3.435	3.435	0.000	0.000	0.000	0.000
174	A	217	ARG	1	0.835	0.917	93.220	-3.358	-3.358	0.000	0.000	0.000	0.000
175	A	218	ALA	0	0.039	0.021	88.617	0.009	0.009	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.019	-0.004	89.113	0.033	0.033	0.000	0.000	0.000	0.000
177	A	220	GLN	0	0.034	0.013	90.157	0.011	0.011	0.000	0.000	0.000	0.000
178	A	221	LEU	0	-0.007	0.001	91.425	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	222	THR	0	-0.034	-0.029	85.717	0.030	0.030	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.821	-0.909	88.674	3.624	3.624	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.047	-0.008	90.363	0.003	0.003	0.000	0.000	0.000	0.000
182	A	225	ILE	0	0.012	0.008	88.055	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	226	ASN	0	-0.020	-0.041	84.787	0.019	0.019	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.830	0.900	88.073	-3.510	-3.510	0.000	0.000	0.000	0.000
185	A	228	VAL	0	0.026	0.024	90.818	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	229	SER	0	-0.012	-0.006	85.139	0.032	0.032	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.029	-0.035	85.800	0.020	0.020	0.000	0.000	0.000	0.000
188	A	231	GLN	0	-0.034	-0.002	86.833	0.037	0.037	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.010	-0.001	88.847	0.005	0.005	0.000	0.000	0.000	0.000
190	A	233	ASN	0	-0.021	-0.007	84.035	0.043	0.043	0.000	0.000	0.000	0.000
191	A	234	VAL	0	0.039	0.031	84.026	0.055	0.055	0.000	0.000	0.000	0.000
192	A	235	GLY	0	-0.030	0.015	83.217	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	236	ALA	0	0.024	0.006	83.574	0.019	0.019	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.007	-0.005	78.987	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	238	TYR	0	-0.027	0.001	81.920	0.006	0.006	0.000	0.000	0.000	0.000
196	A	239	ASP	-1	-0.757	-0.860	78.313	4.238	4.238	0.000	0.000	0.000	0.000
197	A	240	LYS	1	0.825	0.905	80.728	-3.991	-3.991	0.000	0.000	0.000	0.000
198	A	241	THR	0	-0.060	-0.028	76.147	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.070	-0.067	77.735	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	243	GLY	0	0.005	0.011	80.674	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	244	GLN	0	0.005	0.011	80.096	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.016	-0.003	82.725	0.026	0.026	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.021	-0.021	79.315	0.001	0.001	0.000	0.000	0.000	0.000
204	A	247	LEU	0	-0.022	-0.005	82.490	0.009	0.009	0.000	0.000	0.000	0.000
205	A	248	THR	0	-0.035	-0.020	79.047	0.061	0.061	0.000	0.000	0.000	0.000
206	A	249	SER	0	0.040	0.003	80.978	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	250	ASN	0	-0.004	-0.003	79.369	0.024	0.024	0.000	0.000	0.000	0.000
208	A	251	ALA	0	-0.009	-0.013	80.372	0.021	0.021	0.000	0.000	0.000	0.000
209	A	252	ALA	0	-0.027	-0.013	83.208	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	253	ILE	0	0.015	0.014	84.565	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	254	ALA	0	0.001	0.005	88.199	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	255	VAL	0	-0.003	0.003	91.123	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	256	ALA	0	0.000	-0.003	93.768	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	257	GLY	0	0.044	0.031	97.551	0.018	0.018	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.028	-0.022	100.523	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	259	ALA	0	0.024	0.017	100.169	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.027	-0.006	99.120	0.027	0.027	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.723	-0.824	98.866	3.309	3.309	0.000	0.000	0.000	0.000
219	A	262	ALA	0	0.013	0.012	93.475	0.007	0.007	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.047	-0.044	94.714	0.011	0.011	0.000	0.000	0.000	0.000
221	A	264	VAL	0	0.000	0.008	96.707	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	265	ALA	0	0.046	0.004	95.904	0.011	0.011	0.000	0.000	0.000	0.000
223	A	266	GLY	0	0.024	0.017	92.026	0.029	0.029	0.000	0.000	0.000	0.000
224	A	267	TRP	0	-0.045	-0.049	86.475	0.014	0.014	0.000	0.000	0.000	0.000
225	A	268	ALA	0	-0.015	0.000	92.792	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	269	ASN	0	-0.040	-0.043	94.419	0.050	0.050	0.000	0.000	0.000	0.000
227	A	270	ASN	0	-0.007	-0.015	90.307	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.014	0.019	92.801	0.020	0.020	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.031	-0.018	88.322	0.016	0.016	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.006	0.010	87.574	0.022	0.022	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.029	0.004	84.442	0.023	0.023	0.000	0.000	0.000	0.000
232	A	275	THR	0	-0.052	-0.024	79.446	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	276	ALA	0	0.001	0.010	77.730	0.023	0.023	0.000	0.000	0.000	0.000
234	A	277	THR	0	0.039	0.008	74.646	0.016	0.016	0.000	0.000	0.000	0.000
235	A	278	THR	0	-0.008	0.010	69.283	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	279	THR	0	-0.020	0.011	69.656	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	280	THR	0	-0.059	-0.023	63.155	0.021	0.021	0.000	0.000	0.000	0.000
238	A	281	GLY	0	0.026	0.021	64.427	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	282	ILE	0	0.022	-0.020	64.954	-0.074	-0.074	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.008	-0.008	67.080	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	284	SER	0	0.001	0.015	68.847	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.062	-0.005	69.471	-0.070	-0.070	0.000	0.000	0.000	0.000
243	A	286	THR	0	0.011	0.006	72.876	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	287	VAL	0	0.012	-0.001	74.901	0.004	0.004	0.000	0.000	0.000	0.000
245	A	288	SER	0	0.012	-0.005	77.609	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	289	SER	0	0.000	-0.005	80.754	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	290	PHE	0	0.095	0.043	80.817	0.055	0.055	0.000	0.000	0.000	0.000
248	A	291	THR	0	0.031	0.008	80.467	0.055	0.055	0.000	0.000	0.000	0.000
249	A	292	ASN	0	-0.022	0.008	78.020	0.000	0.000	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.028	0.021	76.480	0.076	0.076	0.000	0.000	0.000	0.000
251	A	294	GLN	0	0.005	-0.007	75.748	0.078	0.078	0.000	0.000	0.000	0.000
252	A	295	GLN	0	-0.027	-0.027	74.414	0.109	0.109	0.000	0.000	0.000	0.000
253	A	296	THR	0	0.000	-0.002	71.529	0.097	0.097	0.000	0.000	0.000	0.000
254	A	297	ILE	0	-0.004	0.004	70.839	0.086	0.086	0.000	0.000	0.000	0.000
255	A	298	THR	0	-0.022	-0.005	70.089	0.071	0.071	0.000	0.000	0.000	0.000
256	A	299	GLN	0	0.029	0.012	66.863	0.055	0.055	0.000	0.000	0.000	0.000
257	A	300	ILE	0	0.006	0.000	66.220	0.105	0.105	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.773	-0.842	65.247	4.916	4.916	0.000	0.000	0.000	0.000
259	A	302	ASN	0	-0.078	-0.045	64.202	0.134	0.134	0.000	0.000	0.000	0.000
260	A	303	ALA	0	0.058	0.030	62.222	0.100	0.100	0.000	0.000	0.000	0.000
261	A	304	LEU	0	-0.019	-0.013	60.699	0.124	0.124	0.000	0.000	0.000	0.000
262	A	305	LYS	1	0.836	0.929	59.670	-5.063	-5.063	0.000	0.000	0.000	0.000
263	A	306	ASP	-1	-0.830	-0.917	57.804	5.596	5.596	0.000	0.000	0.000	0.000
264	A	307	ILE	0	-0.009	-0.016	56.095	0.140	0.140	0.000	0.000	0.000	0.000
265	A	308	ASN	0	-0.012	-0.019	54.985	0.179	0.179	0.000	0.000	0.000	0.000
266	A	309	THR	0	-0.028	-0.013	53.898	0.125	0.125	0.000	0.000	0.000	0.000
267	A	310	ALA	0	0.033	0.029	51.582	0.151	0.151	0.000	0.000	0.000	0.000
268	A	311	ARG	1	0.847	0.905	50.273	-5.825	-5.825	0.000	0.000	0.000	0.000
269	A	312	ALA	0	-0.031	-0.007	49.846	0.131	0.131	0.000	0.000	0.000	0.000
270	A	313	ASP	-1	-0.912	-0.955	47.537	6.892	6.892	0.000	0.000	0.000	0.000
271	A	314	LEU	0	-0.034	-0.028	45.650	0.241	0.241	0.000	0.000	0.000	0.000
272	A	315	GLY	0	0.067	0.035	45.012	0.167	0.167	0.000	0.000	0.000	0.000
273	A	316	ALA	0	0.000	0.006	44.367	0.185	0.185	0.000	0.000	0.000	0.000
274	A	317	VAL	0	-0.036	-0.024	41.089	0.253	0.253	0.000	0.000	0.000	0.000
275	A	318	GLN	0	0.010	0.009	39.995	0.198	0.198	0.000	0.000	0.000	0.000
276	A	319	ASN	0	-0.001	-0.002	39.742	0.265	0.265	0.000	0.000	0.000	0.000
277	A	320	ARG	1	0.948	0.994	36.668	-8.190	-8.190	0.000	0.000	0.000	0.000
278	A	321	PHE	0	0.042	0.033	35.135	0.359	0.359	0.000	0.000	0.000	0.000
279	A	322	THR	0	-0.012	-0.006	34.955	0.230	0.230	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.030	-0.024	35.151	0.235	0.235	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.034	-0.035	30.867	0.358	0.358	0.000	0.000	0.000	0.000
282	A	325	VAL	0	0.002	-0.003	30.545	0.446	0.446	0.000	0.000	0.000	0.000
283	A	326	ALA	0	-0.004	0.007	30.341	0.340	0.340	0.000	0.000	0.000	0.000
284	A	327	ASN	0	0.002	-0.008	27.074	0.301	0.301	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.017	-0.008	25.882	0.515	0.515	0.000	0.000	0.000	0.000
286	A	329	GLN	0	-0.024	0.000	25.472	0.348	0.348	0.000	0.000	0.000	0.000
287	A	330	SER	0	0.004	0.012	25.820	0.466	0.466	0.000	0.000	0.000	0.000
288	A	331	MET	0	-0.030	-0.017	22.571	0.588	0.588	0.000	0.000	0.000	0.000
289	A	332	THR	0	0.008	-0.014	21.291	1.076	1.076	0.000	0.000	0.000	0.000
290	A	333	GLU	-1	-0.871	-0.910	20.958	12.594	12.594	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.007	0.012	20.646	0.465	0.465	0.000	0.000	0.000	0.000
292	A	335	LEU	0	-0.021	-0.013	16.333	1.075	1.075	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.019	-0.035	16.306	1.210	1.210	0.000	0.000	0.000	0.000
294	A	337	SER	0	-0.013	-0.013	17.530	0.437	0.437	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.041	-0.020	14.571	0.491	0.491	0.000	0.000	0.000	0.000
296	A	339	ARG	1	0.863	0.907	10.311	-25.038	-25.038	0.000	0.000	0.000	0.000
297	A	340	GLY	0	0.034	0.018	13.286	1.166	1.166	0.000	0.000	0.000	0.000
298	A	341	ARG	1	0.905	0.955	14.856	-16.688	-16.688	0.000	0.000	0.000	0.000
299	A	342	VAL	0	-0.022	-0.003	8.424	0.250	0.250	0.000	0.000	0.000	0.000
300	A	343	THR	0	0.044	0.024	10.894	0.848	0.848	0.000	0.000	0.000	0.000
301	A	344	ASP	-1	-0.918	-0.952	12.365	17.825	17.825	0.000	0.000	0.000	0.000
302	A	345	ALA	0	-0.031	-0.019	11.473	-0.605	-0.605	0.000	0.000	0.000	0.000
303	A	346	ASP	-1	-0.855	-0.933	8.309	36.549	36.549	0.000	0.000	0.000	0.000
304	A	347	PHE	0	0.031	0.011	10.962	-1.056	-1.056	0.000	0.000	0.000	0.000
305	A	348	ALA	0	-0.011	0.013	14.423	-1.073	-1.073	0.000	0.000	0.000	0.000
306	A	349	SER	0	-0.060	-0.029	11.118	-0.207	-0.207	0.000	0.000	0.000	0.000
307	A	350	GLU	-1	-0.920	-0.956	10.812	25.438	25.438	0.000	0.000	0.000	0.000
308	A	351	THR	0	-0.042	-0.045	13.642	-1.512	-1.512	0.000	0.000	0.000	0.000
309	A	352	ALA	0	-0.013	-0.002	16.416	-1.083	-1.083	0.000	0.000	0.000	0.000
310	A	353	ASN	0	-0.033	-0.035	12.496	-1.857	-1.857	0.000	0.000	0.000	0.000
311	A	354	LEU	0	0.028	0.017	15.856	-0.919	-0.919	0.000	0.000	0.000	0.000
312	A	355	SER	0	-0.009	0.004	18.065	-1.078	-1.078	0.000	0.000	0.000	0.000
313	A	356	ARG	1	0.923	0.962	14.514	-19.079	-19.079	0.000	0.000	0.000	0.000
314	A	357	ALA	0	-0.017	-0.012	18.350	-0.617	-0.617	0.000	0.000	0.000	0.000
315	A	358	GLN	0	0.004	0.000	20.363	-0.935	-0.935	0.000	0.000	0.000	0.000
316	A	359	ILE	0	0.014	0.013	23.687	-0.589	-0.589	0.000	0.000	0.000	0.000
317	A	360	LEU	0	-0.036	-0.018	21.240	-0.470	-0.470	0.000	0.000	0.000	0.000
318	A	361	GLN	0	-0.046	-0.027	24.358	0.048	0.048	0.000	0.000	0.000	0.000
319	A	362	GLN	0	0.002	-0.005	25.924	-0.143	-0.143	0.000	0.000	0.000	0.000
320	A	363	ALA	0	-0.027	-0.015	27.762	-0.377	-0.377	0.000	0.000	0.000	0.000
321	A	364	LEU	0	-0.050	-0.030	25.298	-0.304	-0.304	0.000	0.000	0.000	0.000
322	A	365	GLU	-1	-0.916	-0.940	29.302	10.339	10.339	0.000	0.000	0.000	0.000
323	A	366	HIS	0	-0.108	-0.031	31.739	-0.531	-0.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ASP)