FMO DATABASE

FMODB ID: JQ259

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3028415.101983
FMO2-HF: Nuclear repulsion	2937393.372081
FMO2-HF: Total energy	-91021.729902
FMO2-MP2: Total energy	-91293.30483

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.
-74.598	-69.308	3.462	-2.625	-6.127	-0.015

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 : 0.981 / q_NPA : 0.985

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	0.838	2.323	36.767	40.002	2.022	-1.859	-3.397	-0.005
4	A	5	PHE	0	0.030	0.027	2.234	1.305	2.652	1.429	-0.636	-2.140	-0.009
5	A	6	TRP	0	0.077	0.034	3.655	4.282	4.857	0.013	-0.124	-0.465	-0.001
6	A	7	ARG	1	0.850	0.907	6.221	33.155	33.155	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.785	-0.878	6.820	-32.228	-32.228	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.040	0.033	8.041	2.147	2.147	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.003	0.000	10.103	1.867	1.867	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.027	-0.022	10.964	1.353	1.353	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.847	-0.917	12.744	-17.935	-17.935	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.001	0.005	13.648	1.107	1.107	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.038	-0.018	15.228	0.925	0.925	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.021	0.003	17.336	0.843	0.843	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.836	-0.890	18.650	-13.798	-13.798	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.001	-0.010	20.260	0.788	0.788	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.816	-0.908	21.871	-11.558	-11.558	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.038	-0.013	23.547	0.378	0.378	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.080	-0.042	23.765	0.565	0.565	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.004	-0.011	24.458	0.399	0.399	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.005	0.014	25.817	0.440	0.440	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.054	-0.018	28.230	0.356	0.356	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.060	-0.028	30.023	0.400	0.400	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.020	0.000	30.888	0.169	0.169	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.016	-0.012	32.665	0.167	0.167	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.036	0.000	35.495	0.407	0.407	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.042	0.002	36.720	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.895	-0.942	37.792	-7.465	-7.465	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.027	-0.015	34.415	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.008	-0.010	34.381	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.913	0.967	36.949	7.596	7.596	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.008	-0.008	36.478	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.013	0.014	33.109	0.151	0.151	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.832	0.911	32.564	8.882	8.882	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.047	-0.021	31.721	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.058	0.018	29.258	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.769	-0.847	27.778	-9.901	-9.901	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.838	0.930	26.706	10.002	10.002	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.039	-0.023	26.982	-0.219	-0.219	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.004	0.006	24.131	-0.339	-0.339	0.000	0.000	0.000	0.000
41	A	51	GLU	-1	-0.809	-0.898	21.768	-12.877	-12.877	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.889	-0.938	22.150	-10.910	-10.910	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.026	-0.008	20.554	-0.300	-0.300	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.003	0.013	16.779	-0.679	-0.679	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.008	0.009	17.554	-0.856	-0.856	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.070	-0.012	18.479	-0.442	-0.442	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.814	0.894	13.987	16.151	16.151	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.028	-0.030	12.473	-0.985	-0.985	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.067	-0.060	13.896	-0.493	-0.493	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.913	-0.938	15.127	-15.093	-15.093	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.088	-0.048	9.326	-0.800	-0.800	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.011	0.020	11.656	-0.695	-0.695	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.069	-0.027	9.626	-0.383	-0.383	0.000	0.000	0.000	0.000
54	A	64	ASN	0	0.050	0.029	12.771	1.208	1.208	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.002	-0.001	14.571	-0.899	-0.899	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.058	-0.023	16.972	0.694	0.694	0.000	0.000	0.000	0.000
57	A	67	SER	0	0.018	-0.037	19.300	-0.326	-0.326	0.000	0.000	0.000	0.000
58	A	68	GLU	-1	-0.906	-0.973	21.906	-10.937	-10.937	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.889	-0.945	25.248	-9.610	-9.610	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.046	-0.015	22.137	0.326	0.326	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.054	-0.005	24.824	0.076	0.076	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.023	-0.030	20.225	-0.416	-0.416	0.000	0.000	0.000	0.000
63	A	73	ILE	0	0.000	0.004	19.539	0.406	0.406	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.892	-0.965	18.777	-13.410	-13.410	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.050	-0.036	16.266	0.757	0.757	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.968	-0.976	17.027	-12.434	-12.434	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.043	-0.011	12.308	-1.025	-1.025	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.830	-0.892	8.990	-22.525	-22.525	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.015	-0.023	4.876	-2.249	-2.180	-0.001	-0.002	-0.066	0.000
70	A	80	THR	0	0.050	0.032	10.466	0.941	0.941	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.002	0.000	10.858	-1.006	-1.006	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.042	-0.019	13.423	0.957	0.957	0.000	0.000	0.000	0.000
73	A	83	VAL	0	0.013	-0.004	16.161	-0.807	-0.807	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.841	-0.913	18.173	-11.263	-11.263	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.019	-0.002	20.992	-0.413	-0.413	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.034	-0.032	22.177	0.028	0.028	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.766	-0.873	24.315	-10.590	-10.590	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.003	-0.016	26.018	0.061	0.061	0.000	0.000	0.000	0.000
79	A	89	SER	0	-0.016	-0.043	29.665	0.370	0.370	0.000	0.000	0.000	0.000
80	A	90	TYR	0	-0.078	-0.047	30.955	0.210	0.210	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.046	-0.047	31.842	0.443	0.443	0.000	0.000	0.000	0.000
82	A	92	PHE	0	0.055	0.032	28.604	0.187	0.187	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.000	-0.001	32.089	0.144	0.144	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.041	-0.021	34.970	0.161	0.161	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.054	0.042	35.471	0.198	0.198	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.087	-0.035	34.561	0.066	0.066	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.000	-0.007	31.955	-0.194	-0.194	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.047	-0.033	29.803	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	99	PHE	0	0.052	0.012	26.303	0.219	0.219	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.027	-0.015	22.436	-0.197	-0.197	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.045	0.066	17.421	0.196	0.196	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.065	-0.055	18.057	-0.563	-0.563	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.046	0.027	13.131	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.032	-0.014	13.231	-0.665	-0.665	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.021	0.015	7.500	0.524	0.524	0.000	0.000	0.000	0.000
96	A	106	PHE	0	0.014	-0.011	9.751	-0.797	-0.797	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.837	0.911	5.371	25.248	25.248	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.863	0.904	9.053	19.666	19.666	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.832	-0.913	12.624	-14.212	-14.212	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.832	0.931	10.628	18.384	18.384	0.000	0.000	0.000	0.000
101	A	111	PRO	0	0.023	0.013	10.935	-1.019	-1.019	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.055	-0.047	4.657	-0.644	-0.580	-0.001	-0.004	-0.059	0.000
103	A	113	TYR	0	-0.040	-0.049	7.370	-2.392	-2.392	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.013	0.027	9.427	1.298	1.298	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.019	-0.001	12.104	-0.577	-0.577	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.003	-0.005	14.849	0.778	0.778	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.044	-0.038	17.931	-0.578	-0.578	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.675	-0.800	19.670	-10.926	-10.926	0.000	0.000	0.000	0.000
109	A	119	PRO	0	0.047	0.012	23.139	0.088	0.088	0.000	0.000	0.000	0.000
110	A	120	MET	0	-0.040	0.002	24.630	0.150	0.150	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.118	-0.081	25.393	0.145	0.145	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.908	-0.932	22.620	-12.186	-12.186	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.778	0.894	21.229	10.927	10.927	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.016	-0.001	11.962	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.006	-0.013	16.939	-0.332	-0.332	0.000	0.000	0.000	0.000
116	A	126	GLU	-1	-0.769	-0.856	10.498	-25.819	-25.819	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.021	-0.001	13.495	0.910	0.910	0.000	0.000	0.000	0.000
118	A	128	ILE	0	-0.043	-0.016	8.434	-0.948	-0.948	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.032	0.008	10.306	0.389	0.389	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.054	-0.017	10.604	-1.672	-1.672	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.960	-0.987	8.571	-32.410	-32.410	0.000	0.000	0.000	0.000
122	A	132	GLY	0	-0.035	-0.021	12.936	1.147	1.147	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.012	0.003	14.273	-0.964	-0.964	0.000	0.000	0.000	0.000
124	A	134	PHE	0	-0.015	-0.028	12.806	0.645	0.645	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.048	0.042	16.415	0.195	0.195	0.000	0.000	0.000	0.000
126	A	136	ASN	0	0.003	-0.005	16.789	0.207	0.207	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.041	0.018	14.165	0.321	0.321	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.845	0.931	15.215	14.699	14.699	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.861	0.960	16.899	17.106	17.106	0.000	0.000	0.000	0.000
130	A	140	ILE	0	-0.048	-0.003	18.574	0.831	0.831	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.932	0.949	20.654	12.052	12.052	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.038	0.041	23.286	0.355	0.355	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.760	0.866	26.284	9.534	9.534	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.956	0.951	29.706	9.701	9.701	0.000	0.000	0.000	0.000
135	A	145	THR	0	0.038	0.008	32.487	0.335	0.335	0.000	0.000	0.000	0.000
136	A	146	PRO	0	-0.011	0.022	34.632	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.784	-0.885	36.770	-7.575	-7.575	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.774	-0.852	37.507	-7.408	-7.408	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.776	0.879	39.908	7.323	7.323	0.000	0.000	0.000	0.000
140	A	150	PRO	0	0.021	0.022	36.042	0.096	0.096	0.000	0.000	0.000	0.000
141	A	151	SER	0	-0.022	-0.015	35.595	0.174	0.174	0.000	0.000	0.000	0.000
142	A	152	ILE	0	-0.003	0.013	33.969	-0.279	-0.279	0.000	0.000	0.000	0.000
143	A	153	SER	0	-0.003	-0.030	31.719	0.180	0.180	0.000	0.000	0.000	0.000
144	A	154	PHE	0	-0.043	-0.026	33.855	0.030	0.030	0.000	0.000	0.000	0.000
145	A	155	TYR	0	-0.029	-0.039	31.693	0.254	0.254	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.003	-0.026	36.182	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.925	0.954	38.995	7.228	7.228	0.000	0.000	0.000	0.000
148	A	158	GLY	0	-0.024	-0.014	41.256	0.181	0.181	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.916	0.984	36.897	7.932	7.932	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.080	0.057	41.259	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	161	HIS	0	-0.032	-0.034	42.137	0.116	0.116	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.725	-0.833	44.320	-6.459	-6.459	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.001	-0.009	38.802	0.015	0.015	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.050	0.023	42.215	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.776	0.892	43.545	6.550	6.550	0.000	0.000	0.000	0.000
156	A	166	HIS	0	-0.077	-0.037	43.034	0.143	0.143	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.016	0.016	38.849	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.806	0.885	40.610	7.713	7.713	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.891	0.946	38.399	7.950	7.950	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.036	0.019	38.096	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.876	0.936	34.933	8.187	8.187	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.031	0.000	35.162	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	173	LEU	0	-0.048	-0.014	31.125	0.209	0.209	0.000	0.000	0.000	0.000
164	A	174	GLY	0	0.015	0.028	32.976	0.029	0.029	0.000	0.000	0.000	0.000
165	A	175	ALA	0	0.008	0.012	27.861	0.016	0.016	0.000	0.000	0.000	0.000
166	A	176	ILE	0	0.008	0.007	26.446	-0.180	-0.180	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.049	0.029	22.243	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.007	0.015	23.483	-0.418	-0.418	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.771	-0.846	25.265	-9.505	-9.505	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.020	-0.016	23.413	0.081	0.081	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.039	0.024	21.992	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	182	TYR	0	-0.077	-0.084	23.200	0.118	0.118	0.000	0.000	0.000	0.000
173	A	183	LEU	0	-0.038	-0.004	26.109	0.122	0.122	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.007	0.006	21.283	0.069	0.069	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.039	-0.001	23.095	-0.416	-0.416	0.000	0.000	0.000	0.000
176	A	186	GLY	0	-0.009	0.004	24.703	0.202	0.202	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.038	-0.022	28.191	0.421	0.421	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.065	-0.040	29.773	0.470	0.470	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.800	-0.890	30.341	-9.242	-9.242	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.048	0.002	30.418	-0.172	-0.172	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.017	0.009	27.909	0.208	0.208	0.000	0.000	0.000	0.000
182	A	192	VAL	0	-0.001	0.004	30.585	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.776	-0.865	31.274	-8.699	-8.699	0.000	0.000	0.000	0.000
184	A	194	VAL	0	0.018	0.003	33.024	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.764	0.852	32.440	9.014	9.014	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.839	0.920	32.506	8.543	8.543	0.000	0.000	0.000	0.000
187	A	197	TYR	0	-0.030	-0.036	33.159	0.191	0.191	0.000	0.000	0.000	0.000
188	A	198	VAL	0	0.067	0.044	27.817	0.024	0.024	0.000	0.000	0.000	0.000
189	A	199	ARG	1	0.988	1.006	25.725	9.776	9.776	0.000	0.000	0.000	0.000
190	A	200	PRO	0	0.013	0.005	22.083	-0.160	-0.160	0.000	0.000	0.000	0.000
191	A	201	THR	0	0.020	-0.007	21.226	-0.382	-0.382	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.795	-0.875	21.966	-10.693	-10.693	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.027	-0.022	22.851	-0.238	-0.238	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.019	0.035	17.661	-0.294	-0.294	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.054	0.019	16.459	-0.365	-0.365	0.000	0.000	0.000	0.000
196	A	206	GLY	0	0.075	0.025	17.446	-0.372	-0.372	0.000	0.000	0.000	0.000
197	A	207	THR	0	-0.043	-0.041	19.875	0.349	0.349	0.000	0.000	0.000	0.000
198	A	208	ILE	0	-0.033	-0.003	13.584	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	209	ILE	0	0.019	0.003	16.354	-0.217	-0.217	0.000	0.000	0.000	0.000
200	A	210	ALA	0	0.018	0.008	17.920	0.089	0.089	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.880	0.924	18.970	12.912	12.912	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-0.885	-0.937	14.797	-18.066	-18.066	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.045	-0.024	18.147	-0.341	-0.341	0.000	0.000	0.000	0.000
204	A	214	GLY	0	-0.029	-0.023	20.934	0.526	0.526	0.000	0.000	0.000	0.000
205	A	215	DAL	0	-0.003	0.002	23.278	0.528	0.528	0.000	0.000	0.000	0.000
206	A	216	LEU	0	-0.030	0.002	24.165	-0.246	-0.246	0.000	0.000	0.000	0.000
207	A	217	ILE	0	-0.017	-0.020	22.250	0.349	0.349	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.854	0.930	25.750	10.025	10.025	0.000	0.000	0.000	0.000
209	A	219	ASP	-1	-0.749	-0.899	28.487	-9.249	-9.249	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.041	-0.037	30.760	0.140	0.140	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.076	-0.017	33.719	0.219	0.219	0.000	0.000	0.000	0.000
212	A	222	GLY	0	0.051	0.022	32.871	0.173	0.173	0.000	0.000	0.000	0.000
213	A	223	LYS	1	0.750	0.887	27.264	9.947	9.947	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.793	-0.885	24.570	-11.230	-11.230	0.000	0.000	0.000	0.000
215	A	225	ILE	0	-0.016	0.012	23.021	0.183	0.183	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.883	-0.949	22.132	-11.551	-11.551	0.000	0.000	0.000	0.000
217	A	227	ILE	0	-0.061	-0.043	18.422	0.311	0.311	0.000	0.000	0.000	0.000
218	A	228	SER	0	0.015	-0.001	19.711	-0.435	-0.435	0.000	0.000	0.000	0.000
219	A	229	PHE	0	-0.015	-0.001	14.914	-0.157	-0.157	0.000	0.000	0.000	0.000
220	A	230	ASN	0	0.030	0.007	20.117	0.180	0.180	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.066	0.033	23.208	-0.188	-0.188	0.000	0.000	0.000	0.000
222	A	232	THR	0	-0.044	-0.035	25.216	0.275	0.275	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.853	-0.898	26.397	-9.825	-9.825	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.853	0.916	28.445	8.556	8.556	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.016	-0.009	25.557	0.269	0.269	0.000	0.000	0.000	0.000
226	A	236	ASP	-1	-0.816	-0.924	29.965	-8.182	-8.182	0.000	0.000	0.000	0.000
227	A	237	VAL	0	0.015	0.014	26.386	-0.250	-0.250	0.000	0.000	0.000	0.000
228	A	238	ILE	0	-0.003	0.008	29.414	0.336	0.336	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.014	0.014	26.408	-0.221	-0.221	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.014	-0.022	28.237	0.248	0.248	0.000	0.000	0.000	0.000
231	A	241	ASN	0	0.092	0.028	28.424	-0.597	-0.597	0.000	0.000	0.000	0.000
232	A	242	SER	0	-0.050	-0.030	29.936	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.835	-0.930	30.760	-9.489	-9.489	0.000	0.000	0.000	0.000
234	A	244	GLU	-1	-0.892	-0.916	33.685	-7.652	-7.652	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.010	0.010	33.108	0.167	0.167	0.000	0.000	0.000	0.000
236	A	246	LEU	0	0.002	0.006	30.894	0.117	0.117	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.786	0.870	34.360	7.694	7.694	0.000	0.000	0.000	0.000
238	A	248	THR	0	-0.055	-0.058	37.555	0.096	0.096	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.093	-0.039	34.771	0.153	0.153	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.032	0.011	33.865	0.195	0.195	0.000	0.000	0.000	0.000

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