FMO DATABASE

FMODB ID: QV8JY

Calculation Name: 3UCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XJE0

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3812780.563537
FMO2-HF: Nuclear repulsion	3703777.36001
FMO2-HF: Total energy	-109003.203527
FMO2-MP2: Total energy	-109315.398533

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
1.616	2.822	-0.011	-0.451	-0.742	0.001

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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	13	ASN	0	0.057	0.018	3.821	0.283	1.451	-0.010	-0.448	-0.709	0.001
4	A	14	ILE	0	0.039	0.021	6.146	-0.095	-0.095	0.000	0.000	0.000	0.000
5	A	15	ASN	0	-0.070	-0.038	9.827	0.038	0.038	0.000	0.000	0.000	0.000
6	A	16	SER	0	0.007	0.006	6.802	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	17	LEU	0	0.032	0.005	8.749	0.036	0.036	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.893	0.942	10.199	0.264	0.264	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.909	-0.945	11.632	-0.366	-0.366	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.749	-0.836	9.407	-0.705	-0.705	0.000	0.000	0.000	0.000
11	A	21	VAL	0	0.002	-0.001	12.608	0.050	0.050	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.810	-0.891	15.629	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	23	GLN	0	-0.035	-0.020	15.291	0.050	0.050	0.000	0.000	0.000	0.000
14	A	24	SER	0	0.001	-0.005	15.444	0.015	0.015	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.029	0.006	18.025	0.024	0.024	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.872	0.933	20.296	0.180	0.180	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.004	-0.002	20.312	0.013	0.013	0.000	0.000	0.000	0.000
18	A	28	TYR	0	-0.048	-0.042	22.070	0.011	0.011	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.036	-0.011	23.867	0.011	0.011	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.072	-0.007	25.497	0.012	0.012	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.820	0.924	26.518	0.101	0.101	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.880	-0.934	29.565	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.801	0.887	32.154	0.074	0.074	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.858	-0.908	35.907	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	35	TYR	0	-0.023	-0.025	39.602	0.002	0.002	0.000	0.000	0.000	0.000
26	A	36	ASN	0	-0.007	-0.007	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	LYS	1	0.908	0.943	32.073	0.076	0.076	0.000	0.000	0.000	0.000
28	A	38	VAL	0	0.083	0.031	35.673	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	39	LEU	0	0.010	0.023	35.502	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.007	-0.016	30.177	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.841	-0.912	31.560	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	42	SER	0	0.016	0.022	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	43	MET	0	-0.032	-0.012	30.324	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.004	0.002	27.816	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	45	TYR	0	-0.048	-0.032	27.573	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.067	0.024	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	47	ILE	0	-0.019	0.019	23.867	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	48	ASN	0	-0.044	-0.037	23.459	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	49	VAL	0	-0.004	0.035	24.042	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.014	-0.018	22.739	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	51	GLY	0	0.049	0.022	22.047	0.007	0.007	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.809	0.889	19.084	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.804	0.889	17.067	0.114	0.114	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.028	0.004	17.765	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.997	1.011	18.475	0.011	0.011	0.000	0.000	0.000	0.000
46	A	56	PRO	0	0.028	0.027	17.466	0.012	0.012	0.000	0.000	0.000	0.000
47	A	57	ILE	0	-0.009	-0.006	12.760	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	58	LEU	0	0.015	0.006	14.534	0.039	0.039	0.000	0.000	0.000	0.000
49	A	59	MET	0	-0.028	0.029	16.414	0.027	0.027	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.003	-0.006	12.196	0.013	0.013	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.023	-0.026	9.782	0.040	0.040	0.000	0.000	0.000	0.000
52	A	62	SER	0	0.004	-0.004	12.540	0.088	0.088	0.000	0.000	0.000	0.000
53	A	63	TYR	0	-0.052	-0.044	12.747	0.032	0.032	0.000	0.000	0.000	0.000
54	A	64	TYR	0	-0.021	-0.022	4.704	0.439	0.477	-0.001	-0.003	-0.033	0.000
55	A	65	ILE	0	-0.067	-0.001	10.765	0.112	0.112	0.000	0.000	0.000	0.000
56	A	66	TYR	0	-0.092	-0.076	13.036	0.044	0.044	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.869	0.951	12.687	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.042	0.010	7.586	0.045	0.045	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.876	-0.928	8.723	-0.253	-0.253	0.000	0.000	0.000	0.000
60	A	70	TYR	0	0.035	-0.025	6.771	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.800	0.880	8.058	0.843	0.843	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.838	0.919	12.674	0.092	0.092	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.011	0.003	15.237	0.025	0.025	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.018	0.001	12.794	0.017	0.017	0.000	0.000	0.000	0.000
65	A	75	THR	0	-0.008	0.009	16.704	0.003	0.003	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.049	0.027	19.805	0.006	0.006	0.000	0.000	0.000	0.000
67	A	77	ALA	0	0.002	0.003	17.454	0.011	0.011	0.000	0.000	0.000	0.000
68	A	78	MET	0	-0.028	-0.018	19.043	0.003	0.003	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.038	0.034	21.099	0.008	0.008	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.010	0.001	21.467	0.007	0.007	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.835	-0.929	21.321	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	82	MET	0	-0.058	-0.012	23.442	0.004	0.004	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.024	0.018	26.401	0.005	0.005	0.000	0.000	0.000	0.000
74	A	84	HIS	0	0.014	0.004	24.806	0.010	0.010	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.048	-0.036	25.896	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.006	-0.009	28.399	0.002	0.002	0.000	0.000	0.000	0.000
77	A	87	SER	0	-0.032	-0.021	30.250	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.007	0.003	27.903	0.001	0.001	0.000	0.000	0.000	0.000
79	A	89	ILE	0	-0.046	-0.010	31.594	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.020	-0.028	34.309	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.778	-0.883	34.755	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.820	-0.892	34.215	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.031	-0.011	37.244	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	PRO	0	-0.006	-0.006	40.551	0.002	0.002	0.000	0.000	0.000	0.000
85	A	95	CYS	0	-0.101	-0.040	43.537	0.001	0.001	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.047	-0.034	40.080	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	ASP	-1	-0.827	-0.902	36.745	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.116	-0.041	40.064	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.797	-0.871	35.835	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.847	-0.906	38.082	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.057	-0.044	34.567	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.890	0.912	29.589	0.024	0.024	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.864	0.921	24.017	0.045	0.045	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.004	-0.004	29.327	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.839	0.924	25.937	0.079	0.079	0.000	0.000	0.000	0.000
96	A	106	PRO	0	0.055	0.032	32.139	0.003	0.003	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.019	0.006	33.568	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.005	-0.029	33.010	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	HIS	0	0.094	0.043	35.467	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.778	0.907	38.239	0.024	0.024	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.057	-0.020	35.157	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PHE	0	-0.045	-0.028	34.250	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.036	0.023	39.615	0.001	0.001	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.865	-0.966	41.102	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.018	0.003	41.957	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.005	-0.012	38.264	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.025	0.029	37.403	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.060	0.032	37.500	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.000	-0.003	38.697	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.013	-0.015	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.031	0.011	33.935	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.854	-0.932	34.322	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	123	ALA	0	-0.058	-0.039	34.655	0.000	0.000	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.004	-0.008	28.472	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.007	0.027	30.458	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.043	-0.038	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.767	-0.852	28.687	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.001	-0.003	27.465	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	129	MET	0	-0.032	-0.016	28.309	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.880	0.928	30.739	0.055	0.055	0.000	0.000	0.000	0.000
121	A	131	ILE	0	0.014	0.010	24.015	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	132	LEU	0	0.004	0.003	24.699	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.030	-0.005	27.332	0.004	0.004	0.000	0.000	0.000	0.000
124	A	134	ASP	-1	-0.882	-0.946	28.123	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.014	-0.027	19.500	0.006	0.006	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.053	-0.052	25.878	0.005	0.005	0.000	0.000	0.000	0.000
127	A	137	LEU	0	-0.100	-0.042	28.021	0.005	0.005	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.956	-0.967	25.463	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	139	GLU	-1	-0.828	-0.897	21.269	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.001	0.020	25.505	0.008	0.008	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.925	0.935	28.042	0.001	0.001	0.000	0.000	0.000	0.000
132	A	142	SER	0	-0.015	-0.028	23.874	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.098	0.049	24.287	0.005	0.005	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.016	0.032	25.430	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.919	0.946	27.563	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.004	0.002	23.841	0.004	0.004	0.000	0.000	0.000	0.000
137	A	147	THR	0	0.022	0.003	25.861	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.825	0.887	28.061	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	149	ILE	0	-0.024	-0.001	26.044	0.002	0.002	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.003	-0.009	23.669	0.002	0.002	0.000	0.000	0.000	0.000
141	A	151	ALA	0	0.005	-0.006	27.987	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.856	-0.901	31.512	0.011	0.011	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.034	-0.012	29.099	0.001	0.001	0.000	0.000	0.000	0.000
144	A	154	ALA	0	0.006	0.004	30.405	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.055	0.030	32.008	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.012	-0.025	35.664	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.894	-0.926	37.867	0.011	0.011	0.000	0.000	0.000	0.000
148	A	158	GLY	0	-0.038	-0.033	33.960	0.005	0.005	0.000	0.000	0.000	0.000
149	A	159	MET	0	0.000	0.011	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.023	-0.013	33.883	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.044	0.030	37.215	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	GLY	0	-0.023	-0.037	36.446	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.033	-0.018	34.453	0.002	0.002	0.000	0.000	0.000	0.000
154	A	164	ILE	0	-0.014	0.012	38.285	0.000	0.000	0.000	0.000	0.000	0.000
155	A	165	VAL	0	-0.042	-0.021	40.825	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.852	-0.961	37.888	0.009	0.009	0.000	0.000	0.000	0.000
157	A	167	ILE	0	0.021	0.006	41.122	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.104	-0.058	43.568	0.000	0.000	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.010	-0.010	43.727	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.903	-0.922	44.192	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	ASP	-1	-1.002	-1.014	46.180	0.007	0.007	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.747	0.864	47.443	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.919	-0.956	48.090	0.011	0.011	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-1.003	-0.998	48.537	0.020	0.020	0.000	0.000	0.000	0.000
165	A	175	ILE	0	0.017	0.012	43.873	0.000	0.000	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.033	-0.010	45.839	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	LEU	0	0.071	0.023	40.022	0.000	0.000	0.000	0.000	0.000	0.000
168	A	178	LYS	1	0.898	0.946	41.519	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.798	-0.884	41.684	0.017	0.017	0.000	0.000	0.000	0.000
170	A	180	LEU	0	0.043	0.038	38.809	0.000	0.000	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.852	-0.919	37.304	0.041	0.041	0.000	0.000	0.000	0.000
172	A	182	TYR	0	-0.065	-0.026	36.674	0.002	0.002	0.000	0.000	0.000	0.000
173	A	183	MET	0	0.015	0.035	37.281	0.000	0.000	0.000	0.000	0.000	0.000
174	A	184	HIS	0	0.070	0.023	33.742	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.057	-0.024	31.890	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	LYS	1	0.761	0.869	32.499	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	187	LYS	1	0.864	0.961	33.229	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.013	-0.017	28.801	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.023	0.009	28.364	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.802	-0.882	28.110	0.042	0.042	0.000	0.000	0.000	0.000
181	A	191	LEU	0	0.068	0.026	25.926	0.003	0.003	0.000	0.000	0.000	0.000
182	A	192	ILE	0	-0.039	0.001	23.071	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	193	LYS	1	0.879	0.924	23.190	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.034	0.017	24.221	0.006	0.006	0.000	0.000	0.000	0.000
185	A	195	SER	0	-0.033	-0.012	20.423	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	196	ILE	0	-0.020	0.006	19.403	0.001	0.001	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.043	-0.006	20.308	0.009	0.009	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.002	-0.019	22.288	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	199	GLY	0	0.041	0.019	18.133	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	200	ALA	0	0.016	-0.001	18.416	0.004	0.004	0.000	0.000	0.000	0.000
191	A	201	VAL	0	-0.038	-0.026	19.708	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	LEU	0	-0.003	-0.004	19.405	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.052	-0.016	16.776	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.912	-0.936	18.501	0.028	0.028	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.003	0.015	19.954	0.008	0.008	0.000	0.000	0.000	0.000
196	A	206	SER	0	-0.008	-0.009	21.412	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.882	-0.952	24.561	0.074	0.074	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.001	0.001	26.771	0.000	0.000	0.000	0.000	0.000	0.000
199	A	209	ASP	-1	-0.793	-0.891	20.626	0.200	0.200	0.000	0.000	0.000	0.000
200	A	210	ILE	0	0.010	0.010	23.330	0.005	0.005	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.938	0.971	24.865	-0.078	-0.078	0.000	0.000	0.000	0.000
202	A	212	LYS	1	0.811	0.903	22.877	-0.184	-0.184	0.000	0.000	0.000	0.000
203	A	213	LEU	0	0.006	-0.019	18.955	0.002	0.002	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.862	-0.930	23.036	0.068	0.068	0.000	0.000	0.000	0.000
205	A	215	GLY	0	-0.035	-0.009	26.387	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	216	PHE	0	0.017	-0.002	18.770	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	217	GLY	0	0.037	0.002	23.597	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	TYR	0	-0.046	-0.024	24.400	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.821	0.893	25.986	-0.106	-0.106	0.000	0.000	0.000	0.000
210	A	220	LEU	0	0.033	0.012	20.468	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	221	GLY	0	-0.020	-0.011	24.591	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.022	0.012	26.984	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	223	ALA	0	0.011	0.003	25.743	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	224	PHE	0	-0.072	-0.038	22.900	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	225	GLN	0	0.017	0.002	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	226	ILE	0	0.031	0.013	30.516	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.833	0.911	25.070	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.811	-0.898	28.348	0.021	0.021	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.760	-0.872	30.448	0.025	0.025	0.000	0.000	0.000	0.000
220	A	230	ILE	0	-0.088	-0.048	30.483	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.151	-0.085	26.734	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	232	ASP	-1	-0.856	-0.918	31.351	0.007	0.007	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.084	-0.029	34.648	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	234	VAL	0	-0.085	-0.037	33.714	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	235	GLY	0	-0.028	-0.001	33.951	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	253	ASN	0	0.064	0.010	40.538	0.000	0.000	0.000	0.000	0.000	0.000
227	A	254	ASN	0	0.041	0.013	37.836	0.002	0.002	0.000	0.000	0.000	0.000
228	A	255	TYR	0	0.004	-0.025	34.410	0.002	0.002	0.000	0.000	0.000	0.000
229	A	256	ILE	0	-0.037	-0.035	35.157	0.003	0.003	0.000	0.000	0.000	0.000
230	A	257	THR	0	0.029	0.017	38.972	0.001	0.001	0.000	0.000	0.000	0.000
231	A	258	ILE	0	-0.026	0.000	41.170	0.000	0.000	0.000	0.000	0.000	0.000
232	A	259	PHE	0	-0.050	-0.039	37.933	0.002	0.002	0.000	0.000	0.000	0.000
233	A	260	GLY	0	0.051	0.036	40.466	0.001	0.001	0.000	0.000	0.000	0.000
234	A	261	LEU	0	0.031	0.002	34.544	0.004	0.004	0.000	0.000	0.000	0.000
235	A	262	GLU	-1	-0.810	-0.890	35.578	0.055	0.055	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.778	-0.882	35.504	0.065	0.065	0.000	0.000	0.000	0.000
237	A	264	CYS	0	-0.026	0.019	34.158	0.005	0.005	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.855	0.895	31.296	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	266	LYS	1	0.864	0.927	30.526	-0.059	-0.059	0.000	0.000	0.000	0.000
240	A	267	LYS	1	0.873	0.932	31.361	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	268	CYS	0	-0.004	0.014	27.674	0.006	0.006	0.000	0.000	0.000	0.000
242	A	269	VAL	0	0.019	0.020	26.444	0.011	0.011	0.000	0.000	0.000	0.000
243	A	270	ASN	0	-0.007	-0.009	26.656	0.013	0.013	0.000	0.000	0.000	0.000
244	A	271	ILE	0	0.025	0.022	26.910	0.008	0.008	0.000	0.000	0.000	0.000
245	A	272	THR	0	-0.008	-0.021	21.984	0.010	0.010	0.000	0.000	0.000	0.000
246	A	273	GLU	-1	-0.921	-0.960	23.053	0.206	0.206	0.000	0.000	0.000	0.000
247	A	274	GLU	-1	-0.770	-0.857	24.196	0.121	0.121	0.000	0.000	0.000	0.000
248	A	275	CYS	0	-0.128	-0.063	21.882	0.006	0.006	0.000	0.000	0.000	0.000
249	A	276	ILE	0	0.031	-0.003	18.046	0.033	0.033	0.000	0.000	0.000	0.000
250	A	277	GLU	-1	-0.908	-0.942	20.308	0.202	0.202	0.000	0.000	0.000	0.000
251	A	278	ILE	0	-0.013	-0.008	22.429	0.008	0.008	0.000	0.000	0.000	0.000
252	A	279	LEU	0	-0.003	0.011	16.418	0.017	0.017	0.000	0.000	0.000	0.000
253	A	280	SER	0	-0.049	-0.039	18.496	0.052	0.052	0.000	0.000	0.000	0.000
254	A	281	SER	0	-0.084	-0.027	19.595	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	282	ILE	0	-0.036	-0.011	17.639	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	283	LYS	1	0.946	0.975	17.809	-0.206	-0.206	0.000	0.000	0.000	0.000
257	A	284	GLY	0	0.026	0.010	14.415	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	285	ASN	0	-0.018	-0.014	7.212	-0.079	-0.079	0.000	0.000	0.000	0.000
259	A	286	THR	0	0.061	0.022	11.190	0.043	0.043	0.000	0.000	0.000	0.000
260	A	287	GLU	-1	-0.924	-0.958	7.997	1.727	1.727	0.000	0.000	0.000	0.000
261	A	288	PRO	0	0.040	0.025	7.480	-0.198	-0.198	0.000	0.000	0.000	0.000
262	A	289	LEU	0	0.023	0.006	10.131	-0.177	-0.177	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.933	0.977	13.649	-0.542	-0.542	0.000	0.000	0.000	0.000
264	A	291	VAL	0	-0.001	0.004	10.435	-0.109	-0.109	0.000	0.000	0.000	0.000
265	A	292	LEU	0	-0.034	-0.025	13.411	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	293	THR	0	-0.005	-0.021	15.014	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	294	MET	0	0.040	0.026	16.768	-0.039	-0.039	0.000	0.000	0.000	0.000
268	A	295	LYS	1	0.908	0.951	11.725	-0.157	-0.157	0.000	0.000	0.000	0.000
269	A	296	LEU	0	-0.055	-0.034	17.687	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	297	LEU	0	0.040	0.037	20.519	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.884	-0.937	20.471	0.095	0.095	0.000	0.000	0.000	0.000
272	A	299	ARG	1	0.667	0.839	21.316	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	300	LYS	1	0.993	0.972	22.248	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	301	PHE	0	0.124	0.092	22.056	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)