FMO DATABASE

FMODB ID: 9G1N2

Calculation Name: 3MKR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q27954

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	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4085940.376536
FMO2-HF: Nuclear repulsion	3968990.221464
FMO2-HF: Total energy	-116950.155072
FMO2-MP2: Total energy	-117289.027462

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:17:ASP)

Summations of interaction energy for fragment #1(A:17:ASP)

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.
-9.6440000000001	-22.818	40.788	-13.125	-14.489	0.162

Interaction energy analysis for fragmet #1(A:17:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.834 / q_NPA : -0.918

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	19	LEU	0	-0.066	-0.037	1.677	-24.938	-34.928	23.697	-7.790	-5.917	0.075
4	A	20	PHE	0	0.014	0.007	2.194	-7.755	-8.104	2.210	1.213	-3.074	0.005
5	A	21	ASP	-1	-0.856	-0.918	3.703	26.166	26.594	0.035	-0.158	-0.306	0.001
6	A	22	VAL	0	-0.007	-0.001	6.234	-3.290	-3.290	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.847	0.921	1.766	-124.820	-128.443	14.848	-6.377	-4.848	0.081
8	A	24	ASN	0	0.000	-0.009	7.354	-7.919	-7.919	0.000	0.000	0.000	0.000
9	A	25	ALA	0	0.033	0.014	9.175	-3.402	-3.402	0.000	0.000	0.000	0.000
10	A	26	PHE	0	-0.067	-0.051	10.655	-3.112	-3.112	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.045	-0.063	7.893	-1.411	-1.411	0.000	0.000	0.000	0.000
12	A	28	ILE	0	0.012	0.022	12.955	-1.835	-1.835	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.022	0.021	15.347	-1.648	-1.648	0.000	0.000	0.000	0.000
14	A	30	SER	0	-0.044	-0.011	14.923	-1.298	-1.298	0.000	0.000	0.000	0.000
15	A	31	TYR	0	0.064	0.010	15.147	0.604	0.604	0.000	0.000	0.000	0.000
16	A	32	GLN	0	0.011	0.006	15.653	0.260	0.260	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.001	0.000	13.359	1.355	1.355	0.000	0.000	0.000	0.000
18	A	34	CYS	0	-0.002	0.024	10.307	0.603	0.603	0.000	0.000	0.000	0.000
19	A	35	ILE	0	0.007	-0.005	11.889	1.541	1.541	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.041	-0.025	14.327	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.907	-0.966	10.219	27.067	27.067	0.000	0.000	0.000	0.000
22	A	38	ALA	0	0.029	0.015	9.738	1.221	1.221	0.000	0.000	0.000	0.000
23	A	39	GLN	0	-0.040	-0.028	10.810	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.862	0.940	12.618	-18.773	-18.773	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.043	0.034	7.147	-1.218	-1.218	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.870	0.929	10.272	-22.591	-22.591	0.000	0.000	0.000	0.000
27	A	43	PRO	0	0.030	0.008	9.872	1.786	1.786	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.010	0.001	7.993	1.657	1.657	0.000	0.000	0.000	0.000
29	A	45	SER	0	0.038	0.003	9.043	1.231	1.231	0.000	0.000	0.000	0.000
30	A	46	PRO	0	-0.048	0.004	11.064	1.081	1.081	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.850	-0.936	9.459	25.117	25.117	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.967	0.986	4.062	-50.121	-49.909	-0.001	-0.011	-0.200	0.000
33	A	49	ASP	-1	-0.944	-0.985	7.850	25.344	25.344	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.040	0.033	10.678	-0.961	-0.961	0.000	0.000	0.000	0.000
35	A	51	GLU	-1	-0.875	-0.959	4.702	67.124	67.272	-0.001	-0.002	-0.144	0.000
36	A	52	ARG	1	0.856	0.943	8.068	-26.043	-26.043	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.871	-0.934	8.756	21.117	21.117	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.035	-0.024	10.693	-2.159	-2.159	0.000	0.000	0.000	0.000
39	A	55	PHE	0	-0.003	-0.013	7.340	-1.835	-1.835	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.007	0.020	10.901	-1.978	-1.978	0.000	0.000	0.000	0.000
41	A	57	TYR	0	-0.021	-0.066	13.199	-1.499	-1.499	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.865	0.948	11.510	-26.558	-26.558	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.020	0.005	13.813	-1.381	-1.381	0.000	0.000	0.000	0.000
44	A	60	TYR	0	0.026	0.001	15.681	-1.703	-1.703	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.015	-0.008	18.357	-1.240	-1.240	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.012	0.018	17.744	-0.940	-0.940	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.099	-0.045	19.386	-1.032	-1.032	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.913	0.948	21.836	-13.305	-13.305	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.903	0.965	22.217	-13.756	-13.756	0.000	0.000	0.000	0.000
50	A	66	TYR	0	0.065	0.009	23.156	0.155	0.155	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.015	0.015	24.650	0.165	0.165	0.000	0.000	0.000	0.000
52	A	68	VAL	0	0.054	0.033	21.027	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.014	0.009	19.653	0.256	0.256	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.077	-0.047	21.789	0.045	0.045	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.952	-0.972	24.971	11.436	11.436	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.929	-0.936	20.617	15.143	15.143	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.021	0.022	18.399	0.291	0.291	0.000	0.000	0.000	0.000
58	A	74	LYS	1	0.959	0.968	21.685	-13.597	-13.597	0.000	0.000	0.000	0.000
59	A	75	PRO	0	0.035	-0.006	23.348	0.565	0.565	0.000	0.000	0.000	0.000
60	A	76	SER	0	-0.024	-0.010	23.544	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.066	-0.023	19.315	0.517	0.517	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.074	0.046	16.342	-0.514	-0.514	0.000	0.000	0.000	0.000
63	A	79	PRO	0	0.059	0.015	17.368	-0.387	-0.387	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.867	-0.938	12.667	21.752	21.752	0.000	0.000	0.000	0.000
65	A	81	LEU	0	0.033	0.004	14.473	-0.271	-0.271	0.000	0.000	0.000	0.000
66	A	82	GLN	0	-0.065	-0.029	17.232	-1.173	-1.173	0.000	0.000	0.000	0.000
67	A	83	ALA	0	0.051	0.042	17.372	-0.709	-0.709	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.008	-0.005	15.337	-0.589	-0.589	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.877	0.947	18.455	-13.691	-13.691	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.023	-0.002	21.760	-0.673	-0.673	0.000	0.000	0.000	0.000
71	A	87	PHE	0	0.027	0.007	19.447	-0.663	-0.663	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.023	0.005	21.839	-0.573	-0.573	0.000	0.000	0.000	0.000
73	A	89	GLU	-1	-0.898	-0.943	23.491	10.524	10.524	0.000	0.000	0.000	0.000
74	A	90	TYR	0	0.022	0.007	25.575	-0.473	-0.473	0.000	0.000	0.000	0.000
75	A	91	LEU	0	-0.037	-0.024	22.768	-0.533	-0.533	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.070	-0.018	26.772	-0.415	-0.415	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.036	-0.020	28.855	-0.543	-0.543	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.029	-0.009	31.775	0.039	0.039	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.035	-0.012	33.620	0.020	0.020	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.869	0.928	30.694	-10.548	-10.548	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.910	0.967	29.797	-10.655	-10.655	0.000	0.000	0.000	0.000
82	A	98	ASP	-1	-0.826	-0.903	31.484	9.389	9.389	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.074	-0.046	33.652	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.032	-0.008	27.114	0.065	0.065	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.049	0.035	28.943	0.353	0.353	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.002	0.018	29.989	0.057	0.057	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.952	-0.978	28.540	10.643	10.643	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.010	0.007	23.759	0.302	0.302	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.857	-0.925	27.319	10.787	10.787	0.000	0.000	0.000	0.000
90	A	106	ARG	1	0.861	0.926	29.812	-9.739	-9.739	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.925	-0.973	24.722	12.970	12.970	0.000	0.000	0.000	0.000
92	A	108	MET	0	-0.010	0.006	21.949	0.374	0.374	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.080	-0.026	26.454	-0.151	-0.151	0.000	0.000	0.000	0.000
94	A	110	ARG	1	0.840	0.920	29.587	-9.980	-9.980	0.000	0.000	0.000	0.000
95	A	111	SER	0	-0.023	-0.036	25.052	0.131	0.131	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.014	-0.009	24.785	-0.288	-0.288	0.000	0.000	0.000	0.000
97	A	113	ASP	-1	-0.858	-0.922	18.678	17.565	17.565	0.000	0.000	0.000	0.000
98	A	114	VAL	0	0.017	0.009	17.613	-0.192	-0.192	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.023	-0.006	15.392	0.618	0.618	0.000	0.000	0.000	0.000
100	A	116	ASN	0	0.029	0.023	13.759	3.492	3.492	0.000	0.000	0.000	0.000
101	A	117	THR	0	0.072	0.009	11.301	-0.355	-0.355	0.000	0.000	0.000	0.000
102	A	118	THR	0	0.011	0.012	11.865	0.114	0.114	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.008	-0.004	13.596	-0.874	-0.874	0.000	0.000	0.000	0.000
104	A	120	LEU	0	0.023	0.041	16.179	-0.862	-0.862	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.022	0.014	12.030	-1.022	-1.022	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.065	-0.009	15.033	-1.076	-1.076	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.041	0.022	18.472	-0.902	-0.902	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.036	0.002	19.276	-0.827	-0.827	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.048	-0.052	18.642	-0.479	-0.479	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.007	-0.009	21.246	-0.677	-0.677	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.023	-0.016	24.212	-0.437	-0.437	0.000	0.000	0.000	0.000
112	A	128	PHE	0	-0.050	-0.015	22.764	-0.610	-0.610	0.000	0.000	0.000	0.000
113	A	129	TYR	0	-0.046	-0.035	23.186	-0.369	-0.369	0.000	0.000	0.000	0.000
114	A	130	ASP	-1	-0.930	-0.963	27.240	9.986	9.986	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.103	-0.052	29.106	-0.333	-0.333	0.000	0.000	0.000	0.000
116	A	132	ASN	0	0.035	0.027	28.923	-0.351	-0.351	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.049	0.002	26.884	0.419	0.419	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.881	-0.930	26.626	10.693	10.693	0.000	0.000	0.000	0.000
119	A	135	ALA	0	-0.035	-0.007	27.201	0.303	0.303	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.027	0.012	23.032	0.488	0.488	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.013	-0.003	22.381	0.700	0.700	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.914	0.958	23.083	-10.750	-10.750	0.000	0.000	0.000	0.000
123	A	139	THR	0	-0.021	-0.012	20.075	0.079	0.079	0.000	0.000	0.000	0.000
124	A	140	LEU	0	0.000	-0.015	17.206	0.616	0.616	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.087	-0.026	18.688	0.741	0.741	0.000	0.000	0.000	0.000
126	A	142	GLN	0	-0.067	-0.039	20.218	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.026	-0.009	16.023	0.447	0.447	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.947	-0.979	13.995	20.168	20.168	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.001	0.004	9.468	1.486	1.486	0.000	0.000	0.000	0.000
130	A	146	LEU	0	0.097	0.030	9.182	-1.886	-1.886	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.759	-0.869	10.003	25.594	25.594	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.051	0.007	11.691	-1.658	-1.658	0.000	0.000	0.000	0.000
133	A	149	MET	0	0.025	0.046	14.047	-1.165	-1.165	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.045	0.025	14.185	-1.424	-1.424	0.000	0.000	0.000	0.000
135	A	151	MET	0	-0.034	-0.010	15.733	-1.040	-1.040	0.000	0.000	0.000	0.000
136	A	152	THR	0	0.001	-0.002	17.648	-1.439	-1.439	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.024	-0.012	18.994	-1.056	-1.056	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.026	-0.018	19.157	-1.562	-1.562	0.000	0.000	0.000	0.000
139	A	155	ILE	0	0.006	-0.001	21.609	-0.821	-0.821	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.002	-0.012	23.150	-0.749	-0.749	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.012	-0.021	23.111	-0.602	-0.602	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.924	0.985	25.993	-11.831	-11.831	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.066	-0.027	27.619	-0.414	-0.414	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.921	-0.947	29.735	9.531	9.531	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.809	0.891	29.433	-10.275	-10.275	0.000	0.000	0.000	0.000
146	A	162	LEU	0	0.071	0.025	27.257	0.390	0.390	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.836	-0.892	27.639	10.548	10.548	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.035	-0.045	26.813	0.232	0.232	0.000	0.000	0.000	0.000
149	A	165	ALA	0	0.055	0.033	23.872	0.476	0.476	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.911	0.955	23.037	-10.614	-10.614	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.902	0.955	23.583	-10.643	-10.643	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.807	-0.917	18.778	16.434	16.434	0.000	0.000	0.000	0.000
153	A	169	LEU	0	-0.001	0.005	18.431	0.652	0.652	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.979	0.973	18.795	-11.499	-11.499	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.913	0.989	18.481	-15.096	-15.096	0.000	0.000	0.000	0.000
156	A	172	MET	0	-0.018	-0.019	14.334	0.891	0.891	0.000	0.000	0.000	0.000
157	A	173	GLN	0	-0.053	-0.016	14.835	0.419	0.419	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.967	-0.984	16.619	15.050	15.050	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.113	-0.055	10.596	2.723	2.723	0.000	0.000	0.000	0.000
160	A	176	ASP	-1	-0.885	-0.961	8.528	30.730	30.730	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.885	-0.957	12.101	16.591	16.591	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.906	-0.933	11.989	18.383	18.383	0.000	0.000	0.000	0.000
163	A	179	ALA	0	-0.024	0.018	9.437	0.982	0.982	0.000	0.000	0.000	0.000
164	A	180	THR	0	0.021	-0.008	9.471	-1.222	-1.222	0.000	0.000	0.000	0.000
165	A	181	LEU	0	-0.001	0.002	9.268	-1.961	-1.961	0.000	0.000	0.000	0.000
166	A	182	THR	0	0.020	0.004	12.372	-1.429	-1.429	0.000	0.000	0.000	0.000
167	A	183	GLN	0	0.023	0.016	14.295	-2.220	-2.220	0.000	0.000	0.000	0.000
168	A	184	LEU	0	-0.012	0.006	14.191	-1.503	-1.503	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.008	0.006	16.543	-1.170	-1.170	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.016	-0.035	18.300	-1.022	-1.022	0.000	0.000	0.000	0.000
171	A	187	ALA	0	0.024	0.036	20.106	-1.029	-1.029	0.000	0.000	0.000	0.000
172	A	188	TRP	0	-0.031	0.006	16.570	-0.835	-0.835	0.000	0.000	0.000	0.000
173	A	189	VAL	0	-0.016	-0.008	22.281	-0.788	-0.788	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.084	-0.070	24.009	-0.693	-0.693	0.000	0.000	0.000	0.000
175	A	191	LEU	0	0.008	-0.019	25.597	-0.567	-0.567	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.038	-0.007	27.221	-0.454	-0.454	0.000	0.000	0.000	0.000
177	A	193	ALA	0	-0.102	-0.049	28.710	-0.406	-0.406	0.000	0.000	0.000	0.000
178	A	194	GLY	0	0.050	0.016	30.586	-0.403	-0.403	0.000	0.000	0.000	0.000
179	A	195	GLY	0	-0.024	-0.030	32.310	0.066	0.066	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.914	-0.972	32.299	9.337	9.337	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.914	0.973	27.836	-10.685	-10.685	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.009	0.033	27.802	0.396	0.396	0.000	0.000	0.000	0.000
183	A	199	GLN	0	0.026	0.024	28.313	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.881	-0.935	24.914	11.590	11.590	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.029	-0.003	23.729	0.512	0.512	0.000	0.000	0.000	0.000
186	A	202	TYR	0	-0.082	-0.046	23.691	0.357	0.357	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.007	-0.013	23.894	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	204	ILE	0	0.061	0.048	17.989	0.297	0.297	0.000	0.000	0.000	0.000
189	A	205	PHE	0	-0.041	-0.033	19.500	0.666	0.666	0.000	0.000	0.000	0.000
190	A	206	GLN	0	0.034	0.025	20.937	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.961	-0.977	17.698	15.827	15.827	0.000	0.000	0.000	0.000
192	A	208	MET	0	0.003	0.002	14.863	0.930	0.930	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.039	-0.020	17.232	0.568	0.568	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.933	-0.969	19.793	12.977	12.977	0.000	0.000	0.000	0.000
195	A	211	LYS	1	0.839	0.930	15.241	-15.532	-15.532	0.000	0.000	0.000	0.000
196	A	212	CYS	0	-0.032	-0.001	13.288	0.662	0.662	0.000	0.000	0.000	0.000
197	A	213	SER	0	0.005	-0.007	15.683	-0.673	-0.673	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.104	0.060	18.757	0.472	0.472	0.000	0.000	0.000	0.000
199	A	215	THR	0	0.000	-0.012	17.840	-0.956	-0.956	0.000	0.000	0.000	0.000
200	A	216	LEU	0	0.053	0.020	21.075	-0.263	-0.263	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.037	-0.004	18.323	-0.602	-0.602	0.000	0.000	0.000	0.000
202	A	218	LEU	0	0.030	0.009	17.269	-0.418	-0.418	0.000	0.000	0.000	0.000
203	A	219	LEU	0	-0.013	0.004	21.548	-0.475	-0.475	0.000	0.000	0.000	0.000
204	A	220	ASN	0	-0.026	-0.042	25.085	-0.918	-0.918	0.000	0.000	0.000	0.000
205	A	221	GLY	0	0.033	0.040	23.815	-0.373	-0.373	0.000	0.000	0.000	0.000
206	A	222	GLN	0	0.050	0.010	23.911	0.082	0.082	0.000	0.000	0.000	0.000
207	A	223	ALA	0	0.006	-0.003	26.426	-0.438	-0.438	0.000	0.000	0.000	0.000
208	A	224	ALA	0	-0.013	-0.002	27.876	-0.429	-0.429	0.000	0.000	0.000	0.000
209	A	225	CYS	0	-0.038	-0.008	26.556	-0.230	-0.230	0.000	0.000	0.000	0.000
210	A	226	HIS	0	-0.011	-0.011	29.446	-0.441	-0.441	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.061	-0.038	32.178	-0.454	-0.454	0.000	0.000	0.000	0.000
212	A	228	ALA	0	-0.023	0.023	31.883	-0.252	-0.252	0.000	0.000	0.000	0.000
213	A	229	GLN	0	-0.008	0.007	32.082	-0.265	-0.265	0.000	0.000	0.000	0.000
214	A	230	GLY	0	0.030	0.010	35.752	0.012	0.012	0.000	0.000	0.000	0.000
215	A	231	ARG	1	0.807	0.896	32.067	-9.675	-9.675	0.000	0.000	0.000	0.000
216	A	232	TRP	0	0.070	0.004	36.009	0.225	0.225	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.892	-0.961	37.252	7.699	7.699	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.051	-0.009	33.911	0.038	0.038	0.000	0.000	0.000	0.000
219	A	235	ALA	0	-0.009	-0.005	32.559	0.287	0.287	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.928	-0.982	33.125	8.401	8.401	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.024	0.025	33.425	0.097	0.097	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.027	0.016	28.365	0.119	0.119	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.011	-0.004	29.819	0.259	0.259	0.000	0.000	0.000	0.000
224	A	240	GLN	0	-0.047	-0.015	31.941	0.059	0.059	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.893	-0.937	27.233	11.467	11.467	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.039	-0.032	28.061	0.260	0.260	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.030	-0.021	28.999	0.068	0.068	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.954	-0.977	31.760	9.321	9.321	0.000	0.000	0.000	0.000
229	A	245	LYS	1	0.752	0.867	23.466	-13.018	-13.018	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.949	-0.980	27.605	11.685	11.685	0.000	0.000	0.000	0.000
231	A	247	SER	0	0.003	0.026	29.710	-0.147	-0.147	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.007	-0.042	31.925	0.090	0.090	0.000	0.000	0.000	0.000
233	A	249	HIS	0	0.074	0.046	24.967	-0.157	-0.157	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.049	-0.044	27.965	-0.290	-0.290	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.889	-0.948	26.342	11.742	11.742	0.000	0.000	0.000	0.000
236	A	252	THR	0	0.060	0.027	28.724	-0.260	-0.260	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.006	0.017	30.970	-0.390	-0.390	0.000	0.000	0.000	0.000
238	A	254	ILE	0	-0.027	-0.006	31.864	-0.360	-0.360	0.000	0.000	0.000	0.000
239	A	255	ASN	0	0.032	0.001	29.996	-0.585	-0.585	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.034	0.022	33.986	-0.262	-0.262	0.000	0.000	0.000	0.000
241	A	257	VAL	0	-0.063	-0.006	36.443	-0.359	-0.359	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.024	-0.017	36.307	-0.302	-0.302	0.000	0.000	0.000	0.000
243	A	259	LEU	0	0.021	0.001	35.771	-0.254	-0.254	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.027	-0.036	38.540	-0.247	-0.247	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.039	-0.024	41.573	-0.187	-0.187	0.000	0.000	0.000	0.000
246	A	262	HIS	1	0.850	0.937	39.762	-8.047	-8.047	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.003	0.012	39.459	-0.119	-0.119	0.000	0.000	0.000	0.000
248	A	264	GLY	0	-0.018	0.003	43.509	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.891	0.956	42.235	-7.627	-7.627	0.000	0.000	0.000	0.000
250	A	266	PRO	0	0.034	0.023	46.299	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	267	PRO	0	0.066	0.038	47.352	0.171	0.171	0.000	0.000	0.000	0.000
252	A	268	GLU	-1	-0.893	-0.968	47.251	6.561	6.561	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.041	-0.021	42.680	0.139	0.139	0.000	0.000	0.000	0.000
254	A	270	THR	0	0.029	0.011	42.366	0.201	0.201	0.000	0.000	0.000	0.000
255	A	271	ASN	0	0.026	0.006	42.321	0.323	0.323	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.957	0.991	42.029	-7.135	-7.135	0.000	0.000	0.000	0.000
257	A	273	TYR	0	0.017	0.013	37.970	0.165	0.165	0.000	0.000	0.000	0.000
258	A	274	LEU	0	0.020	0.019	38.547	0.226	0.226	0.000	0.000	0.000	0.000
259	A	275	SER	0	-0.069	-0.053	39.791	0.086	0.086	0.000	0.000	0.000	0.000
260	A	276	GLN	0	0.059	0.016	36.543	0.309	0.309	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.007	0.023	33.528	0.193	0.193	0.000	0.000	0.000	0.000
262	A	278	LYS	1	0.875	0.930	36.059	-7.463	-7.463	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.943	-0.965	38.254	8.022	8.022	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.031	0.015	32.859	0.085	0.085	0.000	0.000	0.000	0.000
265	A	281	HIS	0	-0.004	-0.002	29.487	0.255	0.255	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.977	0.990	34.070	-7.895	-7.895	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.064	-0.038	34.700	-0.177	-0.177	0.000	0.000	0.000	0.000
268	A	284	HIS	0	0.152	0.072	29.216	-0.203	-0.203	0.000	0.000	0.000	0.000
269	A	285	PRO	0	0.012	-0.006	30.434	-0.364	-0.364	0.000	0.000	0.000	0.000
270	A	286	PHE	0	0.120	0.062	33.637	-0.288	-0.288	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.018	-0.009	35.377	-0.345	-0.345	0.000	0.000	0.000	0.000
272	A	288	LYS	1	0.864	0.921	34.077	-9.699	-9.699	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.902	-0.946	35.293	8.784	8.784	0.000	0.000	0.000	0.000
274	A	290	TYR	0	-0.020	0.005	39.170	-0.254	-0.254	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.899	0.950	39.673	-8.206	-8.206	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.044	-0.016	41.843	-0.196	-0.196	0.000	0.000	0.000	0.000
277	A	293	LYS	1	0.951	0.974	41.641	-7.819	-7.819	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.892	-0.951	44.997	6.921	6.921	0.000	0.000	0.000	0.000
279	A	295	ASN	0	0.004	0.005	45.659	-0.263	-0.263	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.960	-1.002	46.100	6.875	6.875	0.000	0.000	0.000	0.000
281	A	297	PHE	0	0.048	0.034	49.261	-0.154	-0.154	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.860	-0.930	51.017	6.122	6.122	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.867	0.937	49.008	-6.589	-6.589	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.038	-0.028	50.621	-0.117	-0.117	0.000	0.000	0.000	0.000
285	A	301	VAL	0	-0.003	0.010	54.453	-0.134	-0.134	0.000	0.000	0.000	0.000
286	A	302	LEU	0	-0.032	-0.031	56.773	-0.131	-0.131	0.000	0.000	0.000	0.000
287	A	303	GLN	0	-0.069	-0.011	55.544	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	304	TYR	0	-0.051	-0.029	55.742	-0.089	-0.089	0.000	0.000	0.000	0.000
289	A	305	ALA	0	-0.048	-0.011	60.430	-0.096	-0.096	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.023	-0.008	62.491	-0.036	-0.036	0.000	0.000	0.000	0.000
291	A	307	SER	0	0.005	0.009	65.963	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASP)