FMO DATABASE

FMODB ID: NN2YQ

Calculation Name: 1XI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZH9

Base Structure: X-ray

Registration Date: 2023-09-22

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3028060.032914
FMO2-HF: Nuclear repulsion	2937039.218542
FMO2-HF: Total energy	-91020.814373
FMO2-MP2: Total energy	-91292.449573

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-69.909	-70.875	11.686	-2.423	-8.296	-0.034

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.958

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	4	LYS	1	0.741	0.833	1.992	42.887	40.798	9.931	-2.609	-5.233	-0.021
4	A	5	PHE	0	0.030	0.033	2.244	2.208	2.614	1.739	0.316	-2.460	-0.012
5	A	6	TRP	0	0.081	0.036	3.589	4.159	4.817	0.017	-0.129	-0.546	-0.001
6	A	7	ARG	1	0.867	0.923	5.586	36.277	36.277	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.800	-0.882	6.197	-35.420	-35.420	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.068	0.045	8.104	2.212	2.212	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.001	-0.003	10.025	1.983	1.983	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.026	-0.018	10.852	1.401	1.401	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.899	-0.945	12.245	-19.354	-19.354	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.010	-0.004	13.540	1.170	1.170	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.029	-0.015	14.872	0.950	0.950	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.003	-0.006	17.290	1.138	1.138	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.797	-0.887	18.618	-13.616	-13.616	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.026	-0.025	20.187	0.778	0.778	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.860	-0.939	21.810	-11.733	-11.733	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.057	-0.021	23.005	0.602	0.602	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.033	-0.004	24.239	0.599	0.599	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.004	-0.016	23.833	0.410	0.410	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.000	0.014	25.702	0.422	0.422	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.050	-0.018	28.168	0.371	0.371	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.063	-0.030	29.818	0.417	0.417	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.018	0.002	30.843	0.179	0.179	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.018	-0.013	32.598	0.169	0.169	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.032	-0.002	35.416	0.409	0.409	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.049	0.006	36.633	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.900	-0.943	37.868	-7.460	-7.460	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.034	-0.015	34.320	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.008	-0.010	34.275	-0.192	-0.192	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.913	0.970	36.811	7.605	7.605	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.008	-0.012	36.292	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.003	0.010	32.867	0.137	0.137	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.818	0.897	32.296	8.958	8.958	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.011	0.002	31.525	-0.221	-0.221	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.048	0.014	29.291	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.778	-0.868	27.571	-9.997	-9.997	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.862	0.922	26.546	9.530	9.530	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.035	-0.021	26.845	-0.209	-0.209	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.006	0.009	23.980	-0.342	-0.342	0.000	0.000	0.000	0.000
41	A	51	GLU	-1	-0.786	-0.878	21.841	-12.701	-12.701	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.935	-0.972	22.017	-10.977	-10.977	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.058	-0.021	20.280	-0.321	-0.321	0.000	0.000	0.000	0.000
44	A	54	ILE	0	-0.001	0.008	16.640	-0.721	-0.721	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.003	0.002	17.443	-0.895	-0.895	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.056	-0.017	18.430	-0.460	-0.460	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.869	0.932	13.675	16.427	16.427	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.046	-0.042	12.796	-1.009	-1.009	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.060	-0.041	13.852	-0.492	-0.492	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.915	-0.943	14.859	-15.517	-15.517	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.076	-0.042	9.606	-0.818	-0.818	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.008	0.018	11.711	-0.674	-0.674	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.088	-0.042	9.491	-0.327	-0.327	0.000	0.000	0.000	0.000
54	A	64	ASN	0	0.052	0.029	12.676	1.170	1.170	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.001	0.000	14.368	-0.862	-0.862	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.057	-0.021	16.767	0.709	0.709	0.000	0.000	0.000	0.000
57	A	67	SER	0	0.012	-0.046	19.030	-0.434	-0.434	0.000	0.000	0.000	0.000
58	A	68	GLU	-1	-0.895	-0.962	21.650	-10.978	-10.978	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.861	-0.921	25.030	-9.821	-9.821	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.038	-0.007	21.861	0.342	0.342	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.057	-0.009	24.629	0.087	0.087	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.021	-0.030	19.922	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	73	ILE	0	0.002	0.009	19.226	0.410	0.410	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.895	-0.967	18.616	-13.203	-13.203	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.031	-0.019	15.948	0.796	0.796	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.974	-0.980	16.980	-12.308	-12.308	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.034	0.000	11.953	-0.925	-0.925	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.921	-0.969	9.573	-21.467	-21.467	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.029	-0.033	5.162	-1.486	-1.427	-0.001	-0.001	-0.057	0.000
70	A	80	THR	0	0.044	0.030	10.252	0.780	0.780	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.003	0.000	10.656	-0.933	-0.933	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.046	-0.023	13.149	0.915	0.915	0.000	0.000	0.000	0.000
73	A	83	VAL	0	0.002	-0.010	15.958	-0.840	-0.840	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.829	-0.910	17.903	-11.179	-11.179	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.009	0.003	20.728	-0.469	-0.469	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.043	-0.037	21.949	0.013	0.013	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.775	-0.872	23.875	-10.714	-10.714	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.007	-0.014	25.725	0.058	0.058	0.000	0.000	0.000	0.000
79	A	89	SER	0	-0.008	-0.024	29.374	0.361	0.361	0.000	0.000	0.000	0.000
80	A	90	TYR	0	-0.085	-0.052	30.692	0.210	0.210	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.042	-0.046	31.882	0.442	0.442	0.000	0.000	0.000	0.000
82	A	92	PHE	0	0.053	0.030	28.461	0.183	0.183	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.001	-0.001	32.014	0.140	0.140	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.043	-0.022	34.886	0.158	0.158	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.051	0.042	35.407	0.199	0.199	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.097	-0.039	34.370	0.066	0.066	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.011	-0.005	31.699	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.023	-0.027	29.355	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	99	PHE	0	0.040	0.006	26.317	0.238	0.238	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.024	-0.014	22.276	-0.210	-0.210	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.045	0.066	17.357	0.206	0.206	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.050	-0.054	17.766	-0.497	-0.497	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.032	0.022	12.693	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.034	-0.015	13.199	-0.646	-0.646	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.022	0.018	7.033	0.510	0.510	0.000	0.000	0.000	0.000
96	A	106	PHE	0	0.017	-0.011	9.967	-0.618	-0.618	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.906	0.962	6.203	24.509	24.509	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.907	0.937	9.419	18.485	18.485	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.817	-0.906	12.976	-13.594	-13.594	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.818	0.929	11.583	17.726	17.726	0.000	0.000	0.000	0.000
101	A	111	PRO	0	0.019	0.012	11.537	-0.895	-0.895	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.054	-0.046	5.259	-0.334	-0.334	0.000	0.000	0.000	0.000
103	A	113	TYR	0	-0.041	-0.062	7.618	-2.341	-2.341	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.015	0.027	9.713	1.270	1.270	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.020	0.001	12.057	-0.643	-0.643	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.011	-0.003	14.810	0.801	0.801	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.042	-0.022	17.644	-0.589	-0.589	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.734	-0.865	19.303	-10.959	-10.959	0.000	0.000	0.000	0.000
109	A	119	PRO	0	0.045	0.009	22.936	0.070	0.070	0.000	0.000	0.000	0.000
110	A	120	MET	0	-0.014	0.009	24.280	0.132	0.132	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.128	-0.080	24.989	0.106	0.106	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.912	-0.941	22.275	-12.410	-12.410	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.796	0.925	20.862	11.093	11.093	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.037	0.016	11.611	0.013	0.013	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.010	-0.015	16.592	-0.332	-0.332	0.000	0.000	0.000	0.000
116	A	126	GLU	-1	-0.770	-0.860	10.034	-26.109	-26.109	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.017	-0.004	13.476	0.903	0.903	0.000	0.000	0.000	0.000
118	A	128	ILE	0	-0.037	-0.013	8.461	-0.844	-0.844	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.030	0.009	10.542	0.396	0.396	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.074	-0.029	10.632	-1.526	-1.526	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.974	-0.992	8.584	-33.005	-33.005	0.000	0.000	0.000	0.000
122	A	132	GLY	0	-0.035	-0.023	12.949	1.074	1.074	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.013	0.004	14.285	-0.962	-0.962	0.000	0.000	0.000	0.000
124	A	134	PHE	0	-0.013	-0.024	12.810	0.586	0.586	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.045	0.038	16.149	0.247	0.247	0.000	0.000	0.000	0.000
126	A	136	ASN	0	0.008	-0.010	16.539	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.041	0.016	13.933	0.298	0.298	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.860	0.941	14.985	14.867	14.867	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.861	0.960	16.569	17.232	17.232	0.000	0.000	0.000	0.000
130	A	140	ILE	0	-0.048	-0.004	18.388	0.828	0.828	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.932	0.950	20.495	11.987	11.987	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.035	0.039	23.224	0.344	0.344	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.834	0.902	26.296	9.438	9.438	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.963	0.961	29.638	9.624	9.624	0.000	0.000	0.000	0.000
135	A	145	THR	0	0.026	-0.003	32.499	0.329	0.329	0.000	0.000	0.000	0.000
136	A	146	PRO	0	-0.012	0.011	34.693	-0.133	-0.133	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.791	-0.885	36.815	-7.527	-7.527	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.762	-0.852	37.538	-7.403	-7.403	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.779	0.880	39.969	7.302	7.302	0.000	0.000	0.000	0.000
140	A	150	PRO	0	0.029	0.026	36.170	0.096	0.096	0.000	0.000	0.000	0.000
141	A	151	SER	0	-0.033	-0.016	35.731	0.113	0.113	0.000	0.000	0.000	0.000
142	A	152	ILE	0	-0.002	0.014	34.075	-0.275	-0.275	0.000	0.000	0.000	0.000
143	A	153	SER	0	0.015	-0.007	31.994	0.170	0.170	0.000	0.000	0.000	0.000
144	A	154	PHE	0	-0.028	-0.021	34.062	0.038	0.038	0.000	0.000	0.000	0.000
145	A	155	TYR	0	-0.024	-0.019	31.876	0.246	0.246	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.006	-0.040	36.325	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.929	0.963	39.157	7.191	7.191	0.000	0.000	0.000	0.000
148	A	158	GLY	0	-0.020	-0.014	41.342	0.179	0.179	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.912	0.981	37.026	7.890	7.890	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.079	0.060	41.609	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	161	HIS	0	-0.021	-0.031	42.501	0.114	0.114	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.730	-0.834	44.745	-6.439	-6.439	0.000	0.000	0.000	0.000
153	A	163	ILE	0	-0.011	-0.015	39.244	0.014	0.014	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.052	0.027	42.648	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.781	0.897	43.893	6.519	6.519	0.000	0.000	0.000	0.000
156	A	166	HIS	0	-0.078	-0.037	43.332	0.141	0.141	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.003	0.009	39.244	-0.109	-0.109	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.810	0.886	40.580	7.685	7.685	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.890	0.943	38.096	7.933	7.933	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.030	0.017	38.197	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.893	0.945	34.817	8.252	8.252	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.033	0.002	35.229	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	173	LEU	0	-0.056	-0.018	31.107	0.207	0.207	0.000	0.000	0.000	0.000
164	A	174	GLY	0	0.013	0.032	32.825	0.025	0.025	0.000	0.000	0.000	0.000
165	A	175	ALA	0	0.020	0.014	27.567	0.014	0.014	0.000	0.000	0.000	0.000
166	A	176	ILE	0	0.011	0.010	26.424	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.061	0.033	22.141	-0.179	-0.179	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.003	0.014	23.528	-0.409	-0.409	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.790	-0.892	25.220	-9.575	-9.575	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.025	-0.014	23.441	0.082	0.082	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.042	0.027	21.689	-0.243	-0.243	0.000	0.000	0.000	0.000
172	A	182	TYR	0	-0.083	-0.060	23.047	0.091	0.091	0.000	0.000	0.000	0.000
173	A	183	LEU	0	-0.040	-0.008	25.979	0.123	0.123	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.010	0.004	21.282	0.074	0.074	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.042	-0.004	22.895	-0.422	-0.422	0.000	0.000	0.000	0.000
176	A	186	GLY	0	-0.022	-0.004	24.406	0.191	0.191	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.056	-0.036	27.908	0.387	0.387	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.085	-0.045	29.549	0.460	0.460	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.822	-0.902	30.296	-9.227	-9.227	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.036	-0.005	30.604	-0.165	-0.165	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.009	0.013	28.067	0.197	0.197	0.000	0.000	0.000	0.000
182	A	192	VAL	0	-0.003	0.003	30.933	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.764	-0.864	31.444	-8.691	-8.691	0.000	0.000	0.000	0.000
184	A	194	VAL	0	0.016	0.002	33.299	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.754	0.847	32.404	8.951	8.951	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.845	0.930	32.619	8.503	8.503	0.000	0.000	0.000	0.000
187	A	197	TYR	0	-0.050	-0.048	33.151	0.189	0.189	0.000	0.000	0.000	0.000
188	A	198	VAL	0	0.078	0.046	27.817	0.026	0.026	0.000	0.000	0.000	0.000
189	A	199	ARG	1	1.013	1.022	25.693	9.676	9.676	0.000	0.000	0.000	0.000
190	A	200	PRO	0	0.015	0.008	21.824	-0.156	-0.156	0.000	0.000	0.000	0.000
191	A	201	THR	0	0.008	-0.014	21.029	-0.331	-0.331	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.810	-0.877	21.746	-10.713	-10.713	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.043	-0.035	22.907	-0.252	-0.252	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.023	0.043	17.754	-0.291	-0.291	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.054	0.017	16.603	-0.337	-0.337	0.000	0.000	0.000	0.000
196	A	206	GLY	0	0.067	0.023	17.541	-0.379	-0.379	0.000	0.000	0.000	0.000
197	A	207	THR	0	-0.048	-0.054	20.230	0.346	0.346	0.000	0.000	0.000	0.000
198	A	208	ILE	0	-0.025	0.000	14.072	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	209	ILE	0	0.019	0.005	16.293	-0.205	-0.205	0.000	0.000	0.000	0.000
200	A	210	ALA	0	0.024	0.009	18.067	0.078	0.078	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.885	0.943	19.275	12.658	12.658	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-0.873	-0.932	15.004	-18.026	-18.026	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.043	-0.023	18.170	-0.361	-0.361	0.000	0.000	0.000	0.000
204	A	214	GLY	0	-0.029	-0.021	20.950	0.504	0.504	0.000	0.000	0.000	0.000
205	A	215	DAL	0	-0.005	0.004	23.270	0.527	0.527	0.000	0.000	0.000	0.000
206	A	216	LEU	0	-0.030	-0.005	24.509	-0.216	-0.216	0.000	0.000	0.000	0.000
207	A	217	ILE	0	-0.014	-0.013	22.853	0.349	0.349	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.850	0.931	26.421	9.934	9.934	0.000	0.000	0.000	0.000
209	A	219	ASP	-1	-0.748	-0.900	29.127	-9.213	-9.213	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.058	-0.043	31.290	0.134	0.134	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.084	-0.021	34.254	0.214	0.214	0.000	0.000	0.000	0.000
212	A	222	GLY	0	0.054	0.019	33.507	0.168	0.168	0.000	0.000	0.000	0.000
213	A	223	LYS	1	0.764	0.896	27.659	9.847	9.847	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.782	-0.891	25.370	-11.065	-11.065	0.000	0.000	0.000	0.000
215	A	225	ILE	0	-0.037	0.001	23.563	0.182	0.182	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.891	-0.956	22.686	-11.522	-11.522	0.000	0.000	0.000	0.000
217	A	227	ILE	0	-0.059	-0.041	18.590	0.308	0.308	0.000	0.000	0.000	0.000
218	A	228	SER	0	0.018	0.011	20.021	-0.388	-0.388	0.000	0.000	0.000	0.000
219	A	229	PHE	0	0.005	0.006	14.973	-0.166	-0.166	0.000	0.000	0.000	0.000
220	A	230	ASN	0	0.033	0.017	20.120	0.213	0.213	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.070	0.032	23.086	-0.184	-0.184	0.000	0.000	0.000	0.000
222	A	232	THR	0	-0.049	-0.040	24.984	0.269	0.269	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.862	-0.920	26.486	-9.727	-9.727	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.855	0.923	28.447	8.436	8.436	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.009	-0.015	25.722	0.279	0.279	0.000	0.000	0.000	0.000
226	A	236	ASP	-1	-0.811	-0.914	30.170	-8.136	-8.136	0.000	0.000	0.000	0.000
227	A	237	VAL	0	0.025	0.016	26.758	-0.231	-0.231	0.000	0.000	0.000	0.000
228	A	238	ILE	0	-0.003	0.008	29.781	0.334	0.334	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.013	0.013	26.875	-0.208	-0.208	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.019	-0.018	28.761	0.231	0.231	0.000	0.000	0.000	0.000
231	A	241	ASN	0	0.088	0.021	28.599	-0.575	-0.575	0.000	0.000	0.000	0.000
232	A	242	SER	0	-0.047	-0.008	29.957	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.843	-0.934	31.340	-9.338	-9.338	0.000	0.000	0.000	0.000
234	A	244	GLU	-1	-0.899	-0.918	33.907	-7.609	-7.609	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.018	0.011	33.301	0.163	0.163	0.000	0.000	0.000	0.000
236	A	246	LEU	0	0.004	0.003	31.285	0.109	0.109	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.792	0.873	34.801	7.634	7.634	0.000	0.000	0.000	0.000
238	A	248	THR	0	-0.064	-0.061	38.050	0.085	0.085	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.092	-0.041	35.139	0.151	0.151	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.033	0.012	34.783	0.204	0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)