FMO DATABASE

FMODB ID: 9GJY2

Calculation Name: 3IEF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q6G1R9

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2432547.728486
FMO2-HF: Nuclear repulsion	2343971.222691
FMO2-HF: Total energy	-88576.505795
FMO2-MP2: Total energy	-88833.162489

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.
-119.302	-111.72	7.98	-5.408	-10.154	-0.053

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 : 0.912 / q_NPA : 0.954

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	GLN	0	-0.004	-0.017	2.868	-10.357	-8.009	0.080	-0.827	-1.601	-0.001
4	A	5	ALA	0	-0.001	0.024	4.845	5.458	5.560	-0.001	-0.009	-0.092	0.000
5	A	6	ARG	1	0.849	0.920	8.139	29.140	29.140	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.009	-0.008	10.776	1.770	1.770	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.028	0.014	13.801	0.038	0.038	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.025	-0.060	16.630	0.915	0.915	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.039	0.014	19.146	0.003	0.003	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.058	-0.026	20.565	0.578	0.578	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.050	0.023	16.639	-0.477	-0.477	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.841	-0.940	16.291	-15.493	-15.493	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.112	-0.037	18.716	0.192	0.192	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.031	-0.005	13.183	-0.461	-0.461	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.032	0.000	11.223	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.079	0.043	13.282	0.514	0.514	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.003	-0.009	15.802	-0.546	-0.546	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.009	0.019	12.135	-0.267	-0.267	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.007	-0.005	11.930	-1.892	-1.892	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.063	-0.035	13.029	0.408	0.408	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.009	0.005	14.423	-0.869	-0.869	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.033	-0.014	13.734	-0.974	-0.974	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.055	0.049	11.147	-1.658	-1.658	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.094	0.055	9.779	-2.842	-2.842	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.040	-0.017	9.589	-1.254	-1.254	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.003	-0.020	7.496	-1.643	-1.643	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.006	0.024	5.265	-5.206	-5.206	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.877	0.939	5.140	17.634	17.695	-0.001	0.000	-0.060	0.000
29	A	30	GLN	0	-0.045	-0.023	6.752	-0.479	-0.479	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.005	0.008	2.705	-2.968	-2.405	0.342	-0.319	-0.586	-0.001
31	A	32	ILE	0	-0.018	-0.015	2.401	-8.998	-8.749	4.718	-1.528	-3.440	-0.027
32	A	33	TRP	0	-0.049	-0.037	2.785	-4.081	-1.179	0.989	-1.738	-2.153	-0.017
33	A	34	SER	0	-0.010	-0.013	2.110	-11.701	-10.447	1.842	-0.970	-2.125	-0.007
34	A	35	LEU	0	-0.027	-0.012	3.706	4.547	4.650	0.011	-0.017	-0.097	0.000
35	A	36	GLU	-1	-0.879	-0.913	7.314	-29.592	-29.592	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.052	-0.023	9.187	1.479	1.479	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.049	0.021	12.963	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.008	-0.008	15.701	0.887	0.887	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.054	0.018	19.222	0.265	0.265	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.940	0.950	21.661	11.936	11.936	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.943	-0.958	20.286	-14.643	-14.643	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.031	-0.026	19.230	0.160	0.160	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.038	-0.016	24.884	0.363	0.363	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.039	0.001	28.281	0.360	0.360	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.819	-0.884	29.231	-9.903	-9.903	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.806	0.877	31.791	9.450	9.450	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.003	-0.003	34.022	0.173	0.173	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.021	-0.017	28.787	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.002	-0.009	30.978	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.023	0.014	26.005	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.943	-0.973	28.819	-10.047	-10.047	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.846	-0.917	31.367	-8.511	-8.511	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.045	-0.046	34.940	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.011	0.015	37.391	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.000	-0.012	38.315	0.252	0.252	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.030	-0.017	40.499	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.019	0.003	42.598	0.119	0.119	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.028	-0.002	39.782	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.051	-0.019	38.265	0.126	0.126	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.025	0.007	35.873	0.058	0.058	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.047	-0.006	33.539	0.230	0.230	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.014	0.001	31.913	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.038	-0.011	24.072	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	65	ARG	0	0.063	0.030	29.326	0.109	0.109	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.019	-0.011	27.850	-0.417	-0.417	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.869	-0.936	27.125	-10.749	-10.749	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.002	-0.003	25.049	-0.411	-0.411	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.003	-0.008	22.297	-0.665	-0.665	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.001	0.006	22.226	-0.695	-0.695	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.005	0.014	22.295	-0.614	-0.614	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.034	0.018	19.704	-0.598	-0.598	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.035	-0.028	17.369	-1.179	-1.179	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.829	-0.863	17.742	-14.647	-14.647	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.098	-0.042	17.699	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.038	-0.024	13.157	-1.223	-1.223	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.009	0.017	11.808	1.191	1.191	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.013	-0.017	13.333	-0.208	-0.208	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.874	-0.933	9.780	-27.048	-27.048	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.047	-0.038	9.891	-1.931	-1.931	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.002	0.008	11.958	1.185	1.185	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.977	1.005	14.338	15.582	15.582	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.008	-0.001	16.151	0.786	0.786	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.021	0.015	18.457	-0.534	-0.534	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.075	-0.037	17.641	0.464	0.464	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.013	-0.002	22.149	0.411	0.411	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.031	0.004	25.866	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.832	0.922	28.645	10.174	10.174	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.014	0.016	25.706	0.066	0.066	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.900	0.960	22.500	12.734	12.734	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.022	0.001	25.114	-0.373	-0.373	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.027	0.001	18.716	-0.134	-0.134	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.012	0.000	21.979	0.066	0.066	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.066	0.025	18.003	-0.405	-0.405	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.014	-0.018	19.021	-0.608	-0.608	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.089	-0.082	18.964	-0.600	-0.600	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.060	0.029	16.212	-0.711	-0.711	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.797	0.848	14.614	12.179	12.179	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.108	-0.041	14.158	-0.788	-0.788	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.093	0.041	13.257	-0.649	-0.649	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.012	-0.001	10.337	-1.528	-1.528	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.872	0.941	9.379	14.768	14.768	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.008	0.010	9.515	0.676	0.676	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.018	-0.011	5.661	-0.472	-0.472	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.031	-0.001	5.815	-6.112	-6.112	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.022	-0.012	7.844	3.136	3.136	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.049	0.031	10.513	-1.793	-1.793	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.055	-0.024	13.129	1.478	1.478	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.074	0.031	15.698	-0.406	-0.406	0.000	0.000	0.000	0.000
109	A	110	CYS	0	-0.077	-0.036	18.078	0.418	0.418	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.070	0.041	20.865	0.234	0.234	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.829	0.901	23.575	12.351	12.351	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.011	-0.007	26.410	0.200	0.200	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.945	-0.965	29.274	-10.225	-10.225	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.065	0.036	30.384	0.353	0.353	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.021	-0.024	25.863	-0.256	-0.256	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.810	-0.897	29.147	-9.433	-9.433	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.837	-0.930	29.195	-10.222	-10.222	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.853	0.924	29.794	9.077	9.077	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.055	-0.015	24.435	-0.192	-0.192	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.022	-0.006	25.109	-0.563	-0.563	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.908	-0.961	25.529	-9.947	-9.947	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.041	-0.015	26.671	-0.212	-0.212	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.692	0.789	21.333	12.724	12.724	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.964	-0.976	21.267	-13.393	-13.393	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.067	-0.017	19.987	-0.650	-0.650	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.794	-0.866	20.468	-12.777	-12.777	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.801	-0.901	21.399	-11.555	-11.555	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.059	-0.034	19.784	0.176	0.176	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.061	0.044	22.942	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.030	-0.034	21.705	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.032	-0.029	24.414	0.130	0.130	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.920	-0.933	28.218	-9.632	-9.632	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.066	-0.046	27.006	0.223	0.223	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.033	0.024	29.940	-0.302	-0.302	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.026	-0.012	24.849	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.031	-0.028	26.358	0.086	0.086	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.055	0.016	24.981	0.175	0.175	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.030	0.025	22.296	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.693	-0.818	19.227	-14.635	-14.635	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.061	-0.025	19.276	-0.481	-0.481	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.041	0.014	20.862	-0.207	-0.207	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.036	0.011	16.078	-0.398	-0.398	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.008	0.005	15.127	-0.993	-0.993	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.015	0.017	16.362	-0.647	-0.647	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.008	0.007	15.470	-0.129	-0.129	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.004	-0.014	10.693	-0.900	-0.900	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.955	-0.980	13.071	-18.138	-18.138	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.035	-0.021	14.908	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.008	-0.002	9.960	0.255	0.255	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.043	0.013	8.570	-0.301	-0.301	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.901	0.954	9.889	15.313	15.313	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.051	-0.034	11.829	1.152	1.152	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.006	0.025	5.498	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.028	0.039	6.981	0.446	0.446	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.101	-0.061	6.723	-0.559	-0.559	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.050	-0.033	7.736	0.277	0.277	0.000	0.000	0.000	0.000
157	A	158	MET	0	0.078	0.050	10.160	0.776	0.776	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.035	-0.007	13.602	0.191	0.191	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.010	-0.044	10.707	1.969	1.969	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.904	-0.941	13.313	-17.416	-17.416	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.066	-0.034	15.458	0.545	0.545	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.028	-0.001	16.977	0.773	0.773	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.017	-0.006	19.050	0.143	0.143	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.963	0.968	18.525	12.748	12.748	0.000	0.000	0.000	0.000
165	A	166	CYS	0	-0.069	-0.038	20.465	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.899	-0.930	21.286	-12.393	-12.393	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.038	-0.003	24.817	0.162	0.162	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.022	-0.001	23.888	0.361	0.361	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.753	-0.837	23.043	-11.902	-11.902	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.066	-0.035	27.731	0.147	0.147	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.023	0.008	30.627	0.303	0.303	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.050	-0.035	31.860	0.320	0.320	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.017	-0.003	31.381	-0.316	-0.316	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.888	-0.942	28.368	-9.867	-9.867	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.050	-0.023	31.570	0.149	0.149	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.007	0.001	33.725	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.002	-0.010	30.046	0.233	0.233	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.034	0.000	35.016	0.154	0.154	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.009	0.008	34.613	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.956	0.999	36.910	8.171	8.171	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.010	-0.008	38.478	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.027	-0.001	41.967	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.007	0.000	44.233	0.048	0.048	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.000	0.004	43.150	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.900	-0.949	45.261	-6.737	-6.737	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.014	0.004	48.092	0.052	0.052	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.874	0.939	45.600	6.682	6.682	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.044	0.028	46.003	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.008	-0.002	40.340	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.010	0.000	41.705	0.142	0.142	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.090	0.036	43.469	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.022	0.019	42.277	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.022	-0.005	38.119	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.040	-0.024	40.253	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.062	-0.039	42.812	0.079	0.079	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.028	0.020	41.372	0.094	0.094	0.000	0.000	0.000	0.000
197	A	198	HIS	0	0.017	0.017	42.156	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.076	0.020	36.799	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.949	0.982	38.969	7.278	7.278	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.031	0.015	40.661	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	202	ILE	0	0.008	0.006	37.147	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.005	0.001	36.696	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.027	0.010	37.834	-0.189	-0.189	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.064	0.030	39.151	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.950	0.962	33.965	8.461	8.461	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.033	0.031	37.136	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.017	-0.005	38.116	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.055	-0.026	39.052	0.036	0.036	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.048	0.027	35.377	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.913	-0.953	37.295	-7.273	-7.273	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.042	-0.025	39.475	0.099	0.099	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.010	0.014	35.741	0.080	0.080	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.019	-0.005	35.467	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.914	0.969	37.648	6.899	6.899	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.044	-0.018	41.034	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.952	0.979	35.679	8.180	8.180	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.844	0.889	30.610	9.072	9.072	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.082	0.037	37.103	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.765	-0.858	34.092	-8.654	-8.654	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.019	-0.006	30.820	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.053	0.017	34.628	0.126	0.126	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.007	0.010	37.822	0.117	0.117	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.003	0.012	30.781	0.115	0.115	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.066	-0.046	35.216	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.028	-0.041	36.332	0.106	0.106	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.918	0.988	34.552	8.145	8.145	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.024	-0.028	32.011	0.108	0.108	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.887	0.974	36.142	7.235	7.235	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.025	-0.005	38.786	0.201	0.201	0.000	0.000	0.000	0.000

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