FMO DATABASE

FMODB ID: V5MG1

Calculation Name: 5KJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KJP

Chain ID: A

ChEMBL ID:

UniProt ID: P96404

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	OptAll
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2858280.245206
FMO2-HF: Nuclear repulsion	2766647.143657
FMO2-HF: Total energy	-91633.101549
FMO2-MP2: Total energy	-91902.205535

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:GLU)

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

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.
-25.565	-26.999	12.954	-6.071	-5.448	0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.922 / q_NPA : -0.963

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	GLU	-1	-0.763	-0.867	3.132	34.570	36.734	0.109	-1.013	-1.259	-0.003
4	A	14	VAL	0	-0.028	-0.013	5.495	-2.324	-2.324	0.000	0.000	0.000	0.000
5	A	15	LEU	0	-0.027	0.002	3.171	-0.989	-0.374	0.060	-0.184	-0.491	0.001
6	A	16	VAL	0	0.003	-0.011	6.843	-2.536	-2.536	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.808	-0.859	10.311	22.955	22.955	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.048	-0.020	12.598	-0.401	-0.401	0.000	0.000	0.000	0.000
9	A	19	ARG	1	0.820	0.878	14.264	-19.822	-19.822	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.885	-0.952	18.863	12.887	12.887	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.813	0.897	21.686	-11.580	-11.580	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.014	0.004	18.978	-0.350	-0.350	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.004	-0.003	15.257	0.567	0.567	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.007	0.011	12.630	-0.310	-0.310	0.000	0.000	0.000	0.000
15	A	25	ILE	0	0.008	-0.003	11.833	1.408	1.408	0.000	0.000	0.000	0.000
16	A	26	THR	0	0.014	-0.001	8.259	-1.155	-1.155	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.002	0.002	8.134	3.562	3.562	0.000	0.000	0.000	0.000
18	A	28	ASN	0	-0.070	-0.049	1.780	-19.500	-23.719	12.786	-4.873	-3.694	0.060
19	A	29	ARG	1	0.798	0.872	5.323	-22.158	-22.152	-0.001	-0.001	-0.004	0.000
20	A	30	PRO	0	0.082	0.052	5.452	-5.291	-5.291	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.899	0.932	7.010	-44.069	-44.069	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.035	-0.013	9.758	-2.588	-2.588	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.947	0.967	11.667	-22.735	-22.735	0.000	0.000	0.000	0.000
24	A	34	ASN	0	0.013	-0.006	9.040	1.310	1.310	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.033	0.030	11.420	-1.241	-1.241	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.038	0.017	12.796	1.800	1.800	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.004	-0.019	10.101	-1.168	-1.168	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.032	0.009	14.172	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.016	0.006	9.182	-0.449	-0.449	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.004	-0.006	9.500	0.250	0.250	0.000	0.000	0.000	0.000
31	A	41	SER	0	-0.016	-0.020	11.429	-0.690	-0.690	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.821	0.873	13.275	-17.921	-17.921	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.031	0.015	10.922	-0.475	-0.475	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.012	-0.013	11.956	-0.251	-0.251	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.002	0.007	14.251	-0.847	-0.847	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.818	-0.879	14.146	17.285	17.285	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.015	0.010	13.197	-0.597	-0.597	0.000	0.000	0.000	0.000
38	A	48	MET	0	0.002	0.002	15.294	-0.714	-0.714	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.763	-0.853	18.748	12.956	12.956	0.000	0.000	0.000	0.000
40	A	50	GLN	0	-0.023	-0.014	15.107	0.103	0.103	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.002	0.001	18.889	-0.484	-0.484	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.758	-0.854	20.371	11.607	11.607	0.000	0.000	0.000	0.000
43	A	53	GLY	0	-0.034	-0.015	22.585	-0.519	-0.519	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.807	-0.902	21.062	13.076	13.076	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.001	-0.008	23.166	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	56	GLY	0	-0.017	-0.009	23.679	-0.399	-0.399	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.029	0.005	18.792	0.128	0.128	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.047	-0.035	23.222	-0.588	-0.588	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.026	0.005	22.347	-0.386	-0.386	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.036	0.022	17.991	0.526	0.526	0.000	0.000	0.000	0.000
51	A	61	ILE	0	-0.017	-0.002	17.251	-0.705	-0.705	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.007	0.019	13.756	1.240	1.240	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.005	-0.023	12.239	-0.605	-0.605	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.010	0.017	10.997	1.002	1.002	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.023	0.005	7.739	-0.754	-0.754	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.042	-0.033	8.815	-0.342	-0.342	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.018	0.023	10.115	-1.618	-1.618	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.019	-0.026	12.811	-2.050	-2.050	0.000	0.000	0.000	0.000
59	A	69	PHE	0	-0.054	0.003	13.153	1.832	1.832	0.000	0.000	0.000	0.000
60	A	70	CYS	0	-0.031	-0.009	13.867	0.861	0.861	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.002	-0.003	15.332	-1.287	-1.287	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.028	0.024	17.152	-1.017	-1.017	0.000	0.000	0.000	0.000
63	A	73	MET	0	0.021	0.014	17.158	1.064	1.064	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.792	-0.871	14.316	19.708	19.708	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.027	-0.003	17.237	-0.394	-0.394	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.854	0.912	15.025	-19.846	-19.846	0.000	0.000	0.000	0.000
67	A	77	ALA	0	-0.013	0.005	15.352	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	78	PHE	0	0.030	0.005	17.347	-0.504	-0.504	0.000	0.000	0.000	0.000
69	A	79	ALA	0	-0.013	-0.006	20.811	-0.477	-0.477	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.791	0.894	13.965	-18.001	-18.001	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.016	0.017	20.620	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.812	-0.904	14.320	19.658	19.658	0.000	0.000	0.000	0.000
73	A	83	ASN	0	0.009	0.003	18.096	-0.616	-0.616	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.023	-0.027	16.843	0.521	0.521	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.020	0.001	18.553	0.432	0.432	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.012	0.016	18.755	-0.454	-0.454	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.835	-0.926	21.887	10.467	10.467	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.013	-0.010	24.602	0.282	0.282	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.792	0.869	20.386	-13.865	-13.865	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.086	0.067	22.665	0.106	0.106	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.064	-0.039	18.347	0.617	0.617	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.027	0.009	17.107	0.483	0.483	0.000	0.000	0.000	0.000
83	A	93	PHE	0	-0.033	-0.037	17.232	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.054	-0.027	20.683	-0.259	-0.259	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.802	-0.894	23.254	11.504	11.504	0.000	0.000	0.000	0.000
86	A	96	ARG	1	0.798	0.902	22.674	-12.832	-12.832	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.023	0.010	22.942	0.546	0.546	0.000	0.000	0.000	0.000
88	A	98	PRO	0	-0.029	0.012	21.382	-0.286	-0.286	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.031	-0.056	23.862	-0.512	-0.512	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.766	0.885	24.123	-12.714	-12.714	0.000	0.000	0.000	0.000
91	A	101	PRO	0	-0.040	-0.014	24.834	0.230	0.230	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.012	-0.001	18.593	0.520	0.520	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.013	-0.004	21.144	-0.502	-0.502	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.015	-0.005	19.220	0.906	0.906	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.037	0.017	17.287	-0.716	-0.716	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.031	-0.018	17.117	1.364	1.364	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.732	-0.879	15.734	16.615	16.615	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.011	0.010	17.394	0.504	0.504	0.000	0.000	0.000	0.000
99	A	109	TYR	0	-0.002	-0.011	17.459	-1.112	-1.112	0.000	0.000	0.000	0.000
100	A	110	ALA	0	0.027	0.020	17.472	1.187	1.187	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.016	0.018	19.696	-0.846	-0.846	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.022	0.007	20.734	0.652	0.652	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.048	0.011	21.019	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	114	GLY	0	-0.003	-0.005	18.844	0.267	0.267	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.021	-0.016	19.566	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.838	-0.911	22.850	11.873	11.873	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.025	-0.008	16.420	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.009	-0.011	20.591	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.038	-0.016	22.054	-0.394	-0.394	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.021	-0.004	22.397	-0.467	-0.467	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.012	0.008	21.337	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.799	-0.882	23.345	11.360	11.360	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.040	-0.017	24.964	-0.455	-0.455	0.000	0.000	0.000	0.000
114	A	124	ILE	0	-0.023	-0.008	22.893	0.676	0.676	0.000	0.000	0.000	0.000
115	A	125	VAL	0	-0.011	-0.003	22.359	-0.600	-0.600	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.002	0.002	21.794	0.751	0.751	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.038	0.040	20.852	-0.591	-0.591	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.779	0.858	22.782	-10.924	-10.924	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.879	-0.950	21.906	13.977	13.977	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.076	-0.037	20.830	0.230	0.230	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.022	-0.023	21.945	-0.761	-0.761	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.019	0.012	22.235	0.802	0.802	0.000	0.000	0.000	0.000
123	A	133	GLY	0	0.043	0.010	24.445	-0.344	-0.344	0.000	0.000	0.000	0.000
124	A	134	ILE	0	-0.023	-0.008	25.029	0.550	0.550	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.026	0.018	24.858	-0.385	-0.385	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.817	-0.928	25.253	12.031	12.031	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.063	0.035	28.340	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.750	0.859	29.695	-10.544	-10.544	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.863	0.928	26.026	-11.753	-11.753	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.003	0.014	30.505	0.003	0.003	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.076	-0.033	27.396	0.041	0.041	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.026	-0.005	30.094	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.027	0.001	27.288	0.261	0.261	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.040	0.019	26.994	-0.375	-0.375	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.033	0.026	24.576	-0.183	-0.183	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.006	-0.032	25.620	0.183	0.183	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.019	-0.001	27.501	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.011	-0.024	28.198	-0.246	-0.246	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.055	-0.021	31.074	-0.310	-0.310	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.878	0.945	26.036	-11.506	-11.506	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.006	0.008	29.308	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	152	PRO	0	-0.022	-0.030	31.534	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.863	-0.908	32.396	9.259	9.259	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.820	0.905	26.232	-11.276	-11.276	0.000	0.000	0.000	0.000
145	A	155	ILE	0	0.003	0.024	31.831	0.109	0.109	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.010	0.001	34.626	-0.153	-0.153	0.000	0.000	0.000	0.000
147	A	157	TYR	0	0.062	0.025	37.730	0.053	0.053	0.000	0.000	0.000	0.000
148	A	158	ALA	0	-0.002	-0.006	38.568	0.078	0.078	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.034	0.020	34.793	0.004	0.004	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.008	0.010	34.029	0.252	0.252	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.007	-0.005	34.647	0.200	0.200	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.921	-0.962	36.166	8.499	8.499	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.005	0.012	30.655	0.117	0.117	0.000	0.000	0.000	0.000
154	A	164	ALA	0	-0.020	-0.008	32.269	0.248	0.248	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.046	-0.025	33.552	0.033	0.033	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.031	-0.021	34.086	0.060	0.060	0.000	0.000	0.000	0.000
157	A	167	GLY	0	0.023	0.018	30.580	0.107	0.107	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.880	-0.932	29.579	10.043	10.043	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.046	-0.028	25.487	0.199	0.199	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.008	0.004	27.308	-0.398	-0.398	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.017	-0.003	26.946	0.458	0.458	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.045	0.029	24.763	-0.364	-0.364	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.838	-0.921	26.862	10.166	10.166	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.888	0.939	30.196	-9.055	-9.055	0.000	0.000	0.000	0.000
165	A	175	ALA	0	-0.003	-0.021	28.033	-0.236	-0.236	0.000	0.000	0.000	0.000
166	A	176	HIS	0	-0.086	-0.040	29.859	-0.222	-0.222	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.863	-0.926	31.326	8.680	8.680	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.067	-0.033	32.901	-0.301	-0.301	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.012	0.009	33.380	-0.123	-0.123	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.033	0.004	27.214	0.143	0.143	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.019	-0.010	25.665	0.412	0.412	0.000	0.000	0.000	0.000
172	A	182	ASN	0	0.017	0.010	27.711	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.014	-0.014	26.652	-0.355	-0.355	0.000	0.000	0.000	0.000
174	A	184	LEU	0	0.004	0.017	26.241	0.454	0.454	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.012	-0.002	23.085	-0.185	-0.185	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.789	-0.868	24.454	11.321	11.321	0.000	0.000	0.000	0.000
177	A	187	PRO	0	-0.013	-0.004	21.393	0.598	0.598	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.026	0.000	17.470	0.070	0.070	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.049	-0.040	18.129	0.189	0.189	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.019	0.003	19.138	-0.527	-0.527	0.000	0.000	0.000	0.000
181	A	191	LEU	0	-0.005	-0.006	13.937	-0.264	-0.264	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.849	-0.932	18.012	16.434	16.434	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.038	-0.014	20.499	-0.698	-0.698	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.004	-0.009	20.061	-0.585	-0.585	0.000	0.000	0.000	0.000
185	A	195	ILE	0	-0.003	0.004	17.594	-0.262	-0.262	0.000	0.000	0.000	0.000
186	A	196	ALA	0	0.034	0.028	21.878	-0.509	-0.509	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.060	-0.032	24.945	-0.633	-0.633	0.000	0.000	0.000	0.000
188	A	198	ALA	0	0.036	0.003	22.567	-0.436	-0.436	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.885	-0.943	24.149	12.445	12.445	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.890	0.944	26.297	-10.545	-10.545	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.003	0.013	26.508	-0.467	-0.467	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.049	-0.040	24.629	-0.201	-0.201	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.041	-0.008	27.948	-0.214	-0.214	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.078	-0.030	31.190	-0.708	-0.708	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.065	0.030	31.971	0.204	0.204	0.000	0.000	0.000	0.000
196	A	206	PRO	0	0.016	0.008	29.834	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	207	LEU	0	0.015	0.006	31.630	0.065	0.065	0.000	0.000	0.000	0.000
198	A	208	ALA	0	0.037	0.015	34.355	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.010	0.015	29.449	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	210	VAL	0	0.022	0.007	28.909	0.069	0.069	0.000	0.000	0.000	0.000
201	A	211	ALA	0	-0.003	0.006	31.480	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.036	-0.031	34.155	-0.206	-0.206	0.000	0.000	0.000	0.000
203	A	213	LYS	1	0.805	0.886	25.806	-11.826	-11.826	0.000	0.000	0.000	0.000
204	A	214	ARG	1	0.816	0.881	32.202	-8.579	-8.579	0.000	0.000	0.000	0.000
205	A	215	ILE	0	0.001	0.002	33.764	-0.148	-0.148	0.000	0.000	0.000	0.000
206	A	216	ILE	0	-0.011	0.010	33.672	-0.142	-0.142	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.052	-0.039	30.453	0.024	0.024	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.768	-0.858	33.881	8.542	8.542	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.046	-0.045	36.658	-0.179	-0.179	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.816	0.899	31.331	-9.630	-9.630	0.000	0.000	0.000	0.000
211	A	221	GLY	0	-0.008	0.008	38.763	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	222	TRP	0	-0.059	-0.024	39.472	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	223	SER	0	0.034	0.025	43.450	0.003	0.003	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.047	-0.010	46.941	0.019	0.019	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.901	-0.953	48.511	6.112	6.112	0.000	0.000	0.000	0.000
216	A	226	THR	0	-0.028	-0.014	47.042	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	227	MET	0	-0.005	0.021	44.234	0.100	0.100	0.000	0.000	0.000	0.000
218	A	228	PHE	0	0.030	0.008	44.719	0.129	0.129	0.000	0.000	0.000	0.000
219	A	229	ALA	0	-0.001	-0.001	46.723	0.027	0.027	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.820	-0.893	42.725	7.039	7.039	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.044	0.019	41.570	0.221	0.221	0.000	0.000	0.000	0.000
222	A	232	MET	0	-0.007	-0.003	42.496	0.135	0.135	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.765	0.863	42.655	-6.930	-6.930	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.045	-0.010	37.312	0.123	0.123	0.000	0.000	0.000	0.000
225	A	235	LEU	0	0.005	0.005	39.888	0.101	0.101	0.000	0.000	0.000	0.000
226	A	236	VAL	0	0.026	0.013	42.166	0.024	0.024	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.010	0.010	39.403	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.011	0.022	37.688	0.082	0.082	0.000	0.000	0.000	0.000
229	A	239	PHE	0	-0.011	-0.011	40.231	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	240	THR	0	-0.070	-0.036	43.317	-0.126	-0.126	0.000	0.000	0.000	0.000
231	A	241	SER	0	-0.051	-0.018	39.193	0.038	0.038	0.000	0.000	0.000	0.000
232	A	242	ASN	0	-0.022	-0.041	39.620	-0.328	-0.328	0.000	0.000	0.000	0.000
233	A	243	ASP	-1	-0.755	-0.856	35.235	8.830	8.830	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.032	0.021	38.860	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.957	0.982	41.689	-6.980	-6.980	0.000	0.000	0.000	0.000
236	A	246	GLU	-1	-0.738	-0.845	38.741	7.776	7.776	0.000	0.000	0.000	0.000
237	A	247	GLY	0	0.003	-0.001	40.452	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.024	-0.011	41.147	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.035	-0.014	44.582	-0.131	-0.131	0.000	0.000	0.000	0.000
240	A	250	ALA	0	0.027	0.014	40.961	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	251	PHE	0	-0.008	0.006	42.776	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.014	-0.004	44.290	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	253	GLU	-1	-0.879	-0.945	44.952	6.942	6.942	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.858	0.943	44.612	-6.499	-6.499	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.704	0.816	39.909	-7.545	-7.545	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.974	0.974	33.286	-9.266	-9.266	0.000	0.000	0.000	0.000
247	A	257	PRO	0	0.021	0.024	36.411	-0.112	-0.112	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.881	0.929	34.988	-8.165	-8.165	0.000	0.000	0.000	0.000
249	A	259	TRP	0	-0.030	-0.022	32.499	-0.288	-0.288	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.030	-0.024	33.374	0.121	0.121	0.000	0.000	0.000	0.000
251	A	261	GLY	0	0.032	0.012	32.625	0.208	0.208	0.000	0.000	0.000	0.000
252	A	262	THR	0	-0.023	-0.010	33.602	-0.223	-0.223	0.000	0.000	0.000	0.000

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