FMO DATABASE

FMODB ID: 53MRZ

Calculation Name: 3QK7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QK7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	280
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3696323.79844
FMO2-HF: Nuclear repulsion	3589589.693803
FMO2-HF: Total energy	-106734.104637
FMO2-MP2: Total energy	-107047.969697

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-256.103	-239.991	2.033	-8.833	-9.312	-0.078

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.920

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	7	ASP	-1	-0.875	-0.930	3.333	-62.861	-58.014	0.116	-2.366	-2.598	-0.013
4	A	8	ALA	0	0.014	0.022	4.620	5.898	5.986	-0.001	-0.009	-0.078	0.000
5	A	9	ILE	0	-0.013	-0.012	6.596	-2.367	-2.367	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.010	0.014	9.675	2.556	2.556	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.008	0.008	12.828	-0.361	-0.361	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.006	-0.007	15.730	0.812	0.812	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.028	-0.017	18.404	0.437	0.437	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.040	0.032	21.950	0.065	0.065	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.007	-0.035	25.271	0.152	0.152	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.768	0.888	27.962	9.923	9.923	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.072	0.032	29.314	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.033	0.986	31.358	8.818	8.818	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.007	0.009	31.797	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.034	0.015	29.372	0.033	0.033	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.073	-0.021	27.155	-0.527	-0.527	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.035	0.013	29.045	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.042	0.012	28.799	-0.420	-0.420	0.000	0.000	0.000	0.000
20	A	24	THR	0	0.090	0.042	27.835	-0.257	-0.257	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.007	0.010	22.478	-0.552	-0.552	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.015	0.002	24.226	-0.599	-0.599	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.908	-0.928	24.143	-11.890	-11.890	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.009	-0.008	21.161	-0.349	-0.349	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.008	0.008	19.542	-0.727	-0.727	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.043	-0.055	19.304	-0.657	-0.657	0.000	0.000	0.000	0.000
27	A	31	TRP	0	0.004	-0.018	19.906	-0.685	-0.685	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.034	-0.001	15.079	-0.697	-0.697	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.013	0.006	15.198	-1.321	-1.321	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.016	-0.003	15.136	-0.941	-0.941	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.865	-0.944	15.887	-17.885	-17.885	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.014	0.007	9.833	-0.830	-0.830	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.055	0.044	11.219	-1.667	-1.667	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.781	0.882	13.375	16.290	16.290	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.649	0.721	9.498	29.762	29.762	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.014	0.000	8.979	-3.064	-3.064	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.004	0.016	4.744	-2.183	-2.105	-0.001	-0.002	-0.075	0.000
38	A	42	ASP	-1	-0.907	-0.942	8.599	-23.292	-23.292	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.031	-0.027	10.510	-1.148	-1.148	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.045	-0.021	11.300	1.783	1.783	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.001	-0.005	14.064	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.031	-0.020	15.906	0.456	0.456	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.009	0.011	18.675	0.055	0.055	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.854	-0.943	22.328	-12.663	-12.663	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.899	-0.934	23.752	-10.869	-10.869	0.000	0.000	0.000	0.000
46	A	50	PRO	0	-0.072	-0.045	26.757	0.050	0.050	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.023	-0.015	29.614	0.239	0.239	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.826	-0.901	26.345	-10.196	-10.196	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.921	0.958	25.865	10.686	10.686	0.000	0.000	0.000	0.000
50	A	54	TYR	0	0.036	0.028	20.387	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.068	0.018	20.324	-0.556	-0.556	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.007	0.006	18.376	-0.563	-0.563	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.056	0.034	16.112	-0.832	-0.832	0.000	0.000	0.000	0.000
54	A	58	ILE	0	0.001	0.003	15.302	-1.086	-1.086	0.000	0.000	0.000	0.000
55	A	59	HIS	0	0.013	0.018	15.597	-0.507	-0.507	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.001	-0.019	11.572	-0.541	-0.541	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.034	-0.015	11.242	-1.282	-1.282	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.982	-0.994	11.808	-15.464	-15.464	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.143	-0.058	11.383	-0.378	-0.378	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.968	0.975	6.690	25.589	25.589	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.909	0.954	6.913	18.253	18.253	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.010	0.003	7.013	0.196	0.196	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.774	-0.859	2.800	-78.961	-72.687	0.725	-3.680	-3.318	-0.038
64	A	68	ALA	0	-0.020	-0.014	5.518	0.588	0.588	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.017	-0.021	7.980	1.791	1.791	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.009	0.013	11.654	0.247	0.247	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.008	-0.002	14.229	0.917	0.917	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.034	0.019	17.512	0.380	0.380	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.018	0.001	20.767	0.144	0.144	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.007	0.020	21.729	-0.089	-0.089	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.007	-0.005	23.651	0.615	0.615	0.000	0.000	0.000	0.000
72	A	76	PRO	0	0.049	0.011	25.673	-0.381	-0.381	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.880	-0.939	26.911	-10.942	-10.942	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.833	-0.898	22.528	-13.294	-13.294	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.048	-0.001	23.235	-0.405	-0.405	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.827	0.898	19.996	13.687	13.687	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.027	0.009	17.640	-0.904	-0.904	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.000	0.005	18.475	-0.608	-0.608	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.027	-0.008	16.443	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.018	0.011	13.808	-0.384	-0.384	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.048	0.016	15.257	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.900	0.946	16.628	12.773	12.773	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.050	-0.028	15.265	0.107	0.107	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.098	-0.037	12.865	-1.328	-1.328	0.000	0.000	0.000	0.000
85	A	89	PHE	0	-0.004	0.022	8.494	-1.685	-1.685	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.026	0.007	6.181	2.040	2.040	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.021	-0.021	9.158	0.370	0.370	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.044	0.028	11.654	0.284	0.284	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.035	-0.032	13.468	0.456	0.456	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.004	0.005	16.911	0.211	0.211	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.030	0.018	19.569	0.772	0.772	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.846	0.908	21.185	11.508	11.508	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.006	0.007	22.609	0.624	0.624	0.000	0.000	0.000	0.000
94	A	98	HIS	0	-0.066	-0.023	23.968	-0.315	-0.315	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.002	-0.017	19.555	-0.309	-0.309	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.009	0.007	22.659	0.187	0.187	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.897	0.948	20.346	12.737	12.737	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.009	-0.003	18.272	0.016	0.016	0.000	0.000	0.000	0.000
99	A	103	TYR	0	0.015	0.010	15.878	-0.514	-0.514	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.051	0.044	12.913	0.552	0.552	0.000	0.000	0.000	0.000
101	A	105	TRP	0	-0.032	-0.005	14.921	0.141	0.141	0.000	0.000	0.000	0.000
102	A	106	PHE	0	0.006	-0.006	17.446	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.801	-0.902	19.180	-12.172	-12.172	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.025	0.015	22.937	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.835	-0.924	26.263	-10.240	-10.240	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.023	-0.030	27.729	0.450	0.450	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.012	0.012	31.260	0.152	0.152	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.023	0.011	32.613	0.319	0.319	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.053	0.028	33.455	0.247	0.247	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.020	-0.013	34.910	0.250	0.250	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.009	-0.007	37.181	0.173	0.173	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.045	-0.014	35.726	0.284	0.284	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.037	0.014	39.390	0.213	0.213	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.013	0.002	41.342	0.217	0.217	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.923	0.943	41.384	7.737	7.737	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.940	0.988	43.499	7.039	7.039	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.013	-0.002	45.185	0.182	0.182	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.025	-0.014	46.075	0.169	0.169	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.972	-0.979	46.031	-6.766	-6.766	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.073	-0.012	48.567	0.131	0.131	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.005	-0.009	51.525	0.144	0.144	0.000	0.000	0.000	0.000
122	A	126	HIS	0	-0.039	-0.014	50.361	0.143	0.143	0.000	0.000	0.000	0.000
123	A	127	GLN	0	0.039	-0.001	51.380	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.914	0.965	51.630	5.532	5.532	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.068	0.042	45.841	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.004	0.007	47.586	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	131	PHE	0	-0.016	-0.023	37.840	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.009	-0.003	41.930	0.070	0.070	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.007	0.002	37.608	-0.177	-0.177	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.009	-0.023	34.920	0.095	0.095	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.910	-0.967	36.784	-8.159	-8.159	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.049	-0.025	32.584	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.882	0.942	31.868	8.801	8.801	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.033	0.020	27.171	-0.301	-0.301	0.000	0.000	0.000	0.000
135	A	139	SER	0	0.035	-0.007	26.441	0.346	0.346	0.000	0.000	0.000	0.000
136	A	140	TYR	0	0.006	0.007	27.820	0.303	0.303	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.033	-0.015	29.427	0.268	0.268	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.881	-0.941	32.091	-9.117	-9.117	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.013	0.008	27.081	0.195	0.195	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.872	0.948	30.149	10.125	10.125	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.025	-0.006	34.905	0.278	0.278	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.028	-0.032	34.399	0.414	0.414	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.055	0.036	36.307	0.173	0.173	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.033	-0.020	37.574	0.200	0.200	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.012	-0.009	40.552	0.193	0.193	0.000	0.000	0.000	0.000
146	A	150	GLN	0	0.007	-0.011	36.836	0.188	0.188	0.000	0.000	0.000	0.000
147	A	151	THR	0	-0.011	-0.011	40.419	0.070	0.070	0.000	0.000	0.000	0.000
148	A	152	MET	0	-0.016	0.006	42.739	0.137	0.137	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.056	-0.008	44.556	0.224	0.224	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.972	-0.996	42.265	-7.357	-7.357	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.030	-0.024	46.371	0.020	0.020	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.022	-0.003	49.404	0.106	0.106	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.025	-0.001	49.633	0.166	0.166	0.000	0.000	0.000	0.000
154	A	158	MET	0	-0.019	-0.008	49.426	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.009	0.006	46.936	0.104	0.104	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.005	0.003	50.018	0.029	0.029	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.017	0.001	50.985	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.005	0.001	50.274	0.074	0.074	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.002	-0.033	48.616	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.021	0.023	41.895	-0.133	-0.133	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.038	-0.018	44.593	0.108	0.108	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.909	0.957	37.398	8.145	8.145	0.000	0.000	0.000	0.000
163	A	167	ALA	0	-0.002	-0.002	41.107	0.193	0.193	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.845	-0.928	38.897	-8.350	-8.350	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.015	0.001	35.341	0.167	0.167	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.019	-0.012	37.624	-0.079	-0.079	0.000	0.000	0.000	0.000
167	A	171	ARG	1	1.040	1.015	40.229	7.443	7.443	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.022	-0.028	42.936	0.143	0.143	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.032	0.027	42.729	0.156	0.156	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.001	-0.005	43.422	0.113	0.113	0.000	0.000	0.000	0.000
171	A	175	TYR	0	0.031	0.027	44.633	0.169	0.169	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.029	-0.012	47.638	0.163	0.163	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.002	-0.007	45.540	0.124	0.124	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.036	0.018	47.662	0.096	0.096	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.014	-0.011	49.780	0.169	0.169	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.889	0.948	47.810	6.605	6.605	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.014	0.000	47.658	0.087	0.087	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.004	-0.019	52.127	0.090	0.090	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.036	-0.004	55.134	0.113	0.113	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.063	-0.017	52.418	0.076	0.076	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.953	-0.972	56.928	-5.095	-5.095	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.021	-0.012	57.382	0.074	0.074	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.006	0.038	55.212	-0.109	-0.109	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.045	-0.020	50.853	0.044	0.044	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.031	-0.029	52.947	0.063	0.063	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.021	0.007	48.660	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.039	-0.019	45.274	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	192	ILE	0	0.034	0.029	40.514	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.038	-0.016	39.869	0.059	0.059	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.771	-0.892	35.935	-8.811	-8.811	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.047	-0.022	34.856	-0.309	-0.309	0.000	0.000	0.000	0.000
192	A	196	ASN	0	0.179	0.096	34.894	0.225	0.225	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.023	-0.008	36.141	0.242	0.242	0.000	0.000	0.000	0.000
194	A	198	LEU	0	-0.034	-0.027	38.681	0.250	0.250	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.047	0.029	40.275	0.240	0.240	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.711	-0.862	41.640	-7.177	-7.177	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.058	0.008	43.413	0.210	0.210	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.035	-0.034	44.869	0.183	0.183	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.038	0.020	45.913	0.179	0.179	0.000	0.000	0.000	0.000
200	A	204	SER	0	0.014	-0.021	47.082	0.153	0.153	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.096	-0.052	49.461	0.161	0.161	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.011	-0.004	49.359	0.142	0.142	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.871	-0.922	51.589	-5.976	-5.976	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.867	0.941	53.417	6.091	6.091	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.062	-0.035	55.513	0.122	0.122	0.000	0.000	0.000	0.000
206	A	210	GLY	0	-0.003	0.002	56.782	0.107	0.107	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.067	-0.041	55.142	0.038	0.038	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.019	0.014	48.982	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	213	GLY	0	0.035	0.022	51.935	0.085	0.085	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.021	-0.003	53.231	0.059	0.059	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.977	-1.002	55.713	-5.428	-5.428	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.067	-0.004	55.898	0.061	0.061	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.051	-0.021	50.765	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	218	SER	0	0.014	0.019	49.135	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.064	-0.030	44.691	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	220	ILE	0	0.025	0.015	40.857	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	221	ALA	0	0.023	0.013	40.064	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	222	TYR	0	-0.007	-0.013	31.515	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.931	-0.967	32.352	-9.980	-9.980	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.003	0.008	35.274	0.009	0.009	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.030	-0.017	38.927	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.077	-0.044	37.507	-0.195	-0.195	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.883	-0.941	35.308	-8.926	-8.926	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-1.027	-1.014	38.377	-8.013	-8.013	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.035	-0.028	40.879	0.224	0.224	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.048	-0.034	43.459	0.061	0.061	0.000	0.000	0.000	0.000
227	A	231	LEU	0	-0.047	-0.016	46.463	0.188	0.188	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.897	-0.935	47.102	-6.707	-6.707	0.000	0.000	0.000	0.000
229	A	233	ILE	0	-0.038	-0.030	47.866	0.120	0.120	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.019	0.021	45.241	-0.174	-0.174	0.000	0.000	0.000	0.000
231	A	235	VAL	0	0.007	0.000	42.953	0.101	0.101	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.003	-0.025	42.420	-0.157	-0.157	0.000	0.000	0.000	0.000
233	A	237	PRO	0	0.006	0.012	37.728	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.040	-0.008	34.450	0.027	0.027	0.000	0.000	0.000	0.000
235	A	239	VAL	0	0.026	0.013	32.726	-0.198	-0.198	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.020	-0.028	28.768	-0.336	-0.336	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.053	0.000	26.283	-0.187	-0.187	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.007	0.016	26.976	-0.300	-0.300	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.992	0.983	24.742	11.671	11.671	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.011	0.006	22.928	-0.600	-0.600	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.017	0.000	22.128	-0.881	-0.881	0.000	0.000	0.000	0.000
242	A	246	VAL	0	0.043	0.006	20.810	-0.622	-0.622	0.000	0.000	0.000	0.000
243	A	247	GLY	0	-0.006	0.002	18.794	-0.836	-0.836	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.937	0.973	17.063	14.948	14.948	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.019	-0.015	16.374	-0.748	-0.748	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.015	-0.002	14.171	-0.927	-0.927	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.002	0.002	12.279	-1.560	-1.560	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.029	-0.012	11.149	-2.740	-2.740	0.000	0.000	0.000	0.000
249	A	253	MET	0	0.012	0.025	11.607	-0.674	-0.674	0.000	0.000	0.000	0.000
250	A	254	ILE	0	-0.014	0.000	7.638	-1.167	-1.167	0.000	0.000	0.000	0.000
251	A	255	CYM	-1	-0.680	-0.742	6.718	-41.161	-41.161	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.911	-0.951	6.261	-30.951	-30.951	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.069	-0.030	7.384	-0.589	-0.589	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.042	-0.019	2.386	-4.451	-3.248	0.834	-0.512	-1.526	0.001
255	A	259	GLY	0	-0.054	-0.024	2.593	-20.824	-17.249	0.361	-2.263	-1.672	-0.028
256	A	260	GLY	0	-0.056	-0.016	4.597	3.097	3.144	-0.001	-0.001	-0.045	0.000
257	A	261	LYS	1	0.910	0.956	6.208	27.820	27.820	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.842	-0.932	9.735	-18.949	-18.949	0.000	0.000	0.000	0.000
259	A	263	PRO	0	0.036	0.001	11.666	0.565	0.565	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.878	0.942	14.001	14.780	14.780	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.944	-0.966	14.695	-17.910	-17.910	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.046	-0.015	10.670	0.045	0.045	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.060	-0.042	15.305	0.662	0.662	0.000	0.000	0.000	0.000
264	A	268	VAL	0	-0.007	0.012	17.812	0.686	0.686	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.002	-0.008	20.205	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	270	TRP	0	-0.027	-0.010	21.538	0.267	0.267	0.000	0.000	0.000	0.000
267	A	271	GLN	0	0.000	-0.035	25.778	-0.123	-0.123	0.000	0.000	0.000	0.000
268	A	272	PRO	0	-0.062	0.001	29.557	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.918	-0.960	31.891	-9.296	-9.296	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.036	-0.027	35.085	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	275	GLY	0	-0.012	-0.007	38.520	0.005	0.005	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.925	-0.971	39.738	-7.266	-7.266	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.044	-0.039	43.036	-0.135	-0.135	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.964	-0.978	45.597	-6.311	-6.311	0.000	0.000	0.000	0.000
275	A	279	THR	0	-0.040	-0.017	46.424	0.143	0.143	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.805	-0.873	46.365	-6.893	-6.893	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.076	0.030	48.488	0.040	0.040	0.000	0.000	0.000	0.000
278	A	282	VAL	0	-0.034	-0.024	52.031	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.050	-0.017	54.466	0.065	0.065	0.000	0.000	0.000	0.000
280	A	284	ARG	1	0.951	0.990	55.865	5.537	5.537	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)