FMO DATABASE

FMODB ID: KGYL3

Calculation Name: 3AGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YAF1

Base Structure: X-ray

Registration Date: 2023-09-24

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5078676.676011
FMO2-HF: Nuclear repulsion	4940489.454175
FMO2-HF: Total energy	-138187.221836
FMO2-MP2: Total energy	-138589.017766

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:7:GLU)

Summations of interaction energy for fragment #1(A:7: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.
-143.163	-146.417	37.827	-16.313	-18.257	0.165

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.794 / q_NPA : -0.894

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	9	ARG	1	0.842	0.902	1.765	-147.098	-155.029	36.161	-14.587	-13.643	0.159
4	A	10	LEU	0	-0.022	-0.005	2.357	-10.718	-9.364	1.022	-0.595	-1.781	-0.001
5	A	11	THR	0	-0.082	-0.037	4.714	-7.039	-6.913	-0.001	-0.012	-0.113	0.000
6	A	12	ILE	0	-0.018	0.013	7.617	0.247	0.247	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.051	-0.081	10.780	-1.290	-1.290	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.906	0.913	14.158	-15.535	-15.535	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.967	0.999	17.042	-17.684	-17.684	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.777	-0.857	13.154	20.601	20.601	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.021	0.018	15.387	-0.428	-0.428	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.046	0.030	16.908	-0.627	-0.627	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.893	0.949	18.660	-15.757	-15.757	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.018	0.010	14.436	-0.604	-0.604	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.030	0.007	18.505	-0.399	-0.399	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.906	0.955	20.676	-13.024	-13.024	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.818	-0.888	20.897	12.098	12.098	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.015	-0.004	17.324	-0.505	-0.505	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.799	0.880	21.804	-12.246	-12.246	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.839	0.914	25.179	-12.059	-12.059	0.000	0.000	0.000	0.000
21	A	27	TRP	0	-0.072	-0.021	22.128	-0.315	-0.315	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.038	-0.034	25.871	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.037	0.011	28.171	0.019	0.019	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.013	-0.011	30.174	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.042	-0.022	31.739	-0.269	-0.269	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.001	-0.004	28.839	0.096	0.096	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.053	-0.033	26.530	0.007	0.007	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.038	0.019	23.231	0.289	0.289	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.005	0.003	17.589	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.019	0.008	18.685	0.332	0.332	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.041	-0.020	14.387	-0.655	-0.655	0.000	0.000	0.000	0.000
32	A	38	TYR	0	0.014	-0.009	14.019	1.132	1.132	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.004	-0.013	10.274	-1.149	-1.149	0.000	0.000	0.000	0.000
34	A	40	PRO	0	0.025	0.022	10.532	1.528	1.528	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.047	0.017	8.585	0.094	0.094	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.021	0.000	9.613	0.304	0.304	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.825	0.906	11.131	-16.759	-16.759	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.025	0.017	10.377	1.461	1.461	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.052	0.023	6.329	-1.148	-1.148	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.005	-0.003	10.772	-0.499	-0.499	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.815	-0.881	13.901	14.947	14.947	0.000	0.000	0.000	0.000
42	A	48	VAL	0	0.039	0.011	13.019	-0.817	-0.817	0.000	0.000	0.000	0.000
43	A	49	MET	0	-0.030	0.010	13.753	-0.473	-0.473	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.052	-0.035	15.628	-0.812	-0.812	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.009	0.015	18.520	-0.595	-0.595	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.028	0.003	15.593	-0.572	-0.572	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.962	0.984	17.182	-15.136	-15.136	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.026	-0.004	21.573	-0.304	-0.304	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.818	-0.887	22.396	10.746	10.746	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.002	-0.009	22.700	-0.629	-0.629	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.038	-0.017	24.688	-0.430	-0.430	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.005	0.017	26.692	-0.449	-0.449	0.000	0.000	0.000	0.000
53	A	59	THR	0	0.005	-0.016	26.224	-0.426	-0.426	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.818	-0.909	29.176	9.166	9.166	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.061	-0.030	32.165	-0.527	-0.527	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.008	0.002	29.109	-0.250	-0.250	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.952	0.978	33.542	-7.501	-7.501	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.011	-0.015	35.027	-0.196	-0.196	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.955	0.986	33.982	-7.521	-7.521	0.000	0.000	0.000	0.000
60	A	66	ARG	1	1.044	1.012	32.286	-8.290	-8.290	0.000	0.000	0.000	0.000
61	A	67	THR	0	0.053	0.026	30.542	0.256	0.256	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.902	0.968	29.228	-8.506	-8.506	0.000	0.000	0.000	0.000
63	A	69	GLN	0	-0.024	-0.021	28.197	0.128	0.128	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.008	0.008	26.374	0.376	0.376	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.064	0.036	24.586	0.457	0.457	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.838	0.920	23.390	-9.521	-9.521	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.821	0.914	22.632	-11.116	-11.116	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.040	0.017	20.261	0.573	0.573	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.008	-0.006	18.650	0.742	0.742	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.053	-0.041	18.087	0.514	0.514	0.000	0.000	0.000	0.000
71	A	77	ALA	0	0.000	0.016	16.717	0.662	0.662	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.041	0.009	14.031	1.213	1.213	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.033	-0.024	13.166	1.044	1.044	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.824	-0.910	13.521	17.352	17.352	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.838	0.896	10.114	-17.928	-17.928	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.011	-0.006	8.608	2.243	2.243	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.016	-0.021	9.027	0.204	0.204	0.000	0.000	0.000	0.000
78	A	84	MET	0	-0.060	-0.007	7.226	0.157	0.157	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.012	-0.001	2.748	3.113	4.013	0.278	-0.360	-0.817	0.002
80	A	86	THR	0	0.012	0.005	4.512	-2.135	-2.015	-0.001	-0.010	-0.108	0.000
81	A	87	SER	0	-0.028	-0.027	3.850	-3.522	-3.374	-0.001	-0.023	-0.124	0.000
82	A	88	THR	0	-0.008	0.007	3.890	4.172	4.486	0.007	-0.088	-0.233	0.000
83	A	89	PRO	0	-0.004	0.010	2.787	-2.243	-0.816	0.352	-0.622	-1.156	0.005
84	A	90	PRO	0	0.038	0.010	3.593	-4.767	-4.479	0.010	-0.016	-0.282	0.000
85	A	91	ASN	0	-0.027	-0.015	6.798	-3.090	-3.090	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.006	0.003	7.400	-2.397	-2.397	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.034	-0.009	5.768	3.016	3.016	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.004	-0.001	9.183	-2.186	-2.186	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.020	-0.016	10.478	1.126	1.126	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.014	-0.003	13.799	-1.048	-1.048	0.000	0.000	0.000	0.000
91	A	97	CYS	0	-0.191	-0.097	15.219	0.119	0.119	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.046	0.008	18.628	-0.634	-0.634	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.818	-0.911	22.189	10.835	10.835	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.665	-0.813	25.070	10.485	10.485	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.075	-0.032	26.923	-0.482	-0.482	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.060	-0.034	30.213	-0.221	-0.221	0.000	0.000	0.000	0.000
97	A	103	THR	0	0.030	0.000	29.539	-0.229	-0.229	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.015	0.010	27.692	0.243	0.243	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.819	0.909	25.045	-10.207	-10.207	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.050	-0.029	19.138	0.066	0.066	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.826	-0.901	16.824	17.228	17.228	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.090	0.056	13.756	1.252	1.252	0.000	0.000	0.000	0.000
103	A	110	MET	0	-0.009	-0.011	6.381	-0.963	-0.963	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.003	0.005	8.343	0.846	0.846	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.001	-0.030	6.713	-0.992	-0.992	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.002	0.007	8.850	0.009	0.009	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.030	0.020	11.281	1.437	1.437	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.863	-0.944	13.653	17.615	17.615	0.000	0.000	0.000	0.000
109	A	116	PRO	0	-0.002	-0.003	11.923	0.235	0.235	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.010	0.027	11.886	-1.594	-1.594	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.916	0.916	13.624	-16.319	-16.319	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.014	0.019	16.223	-0.353	-0.353	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.020	-0.018	14.968	0.540	0.540	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.024	0.011	17.082	-0.842	-0.842	0.000	0.000	0.000	0.000
115	A	122	TYR	0	-0.032	-0.053	17.838	1.001	1.001	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.877	0.934	20.052	-11.254	-11.254	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.018	0.015	22.311	0.443	0.443	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.805	-0.899	24.818	9.788	9.788	0.000	0.000	0.000	0.000
119	A	126	LYS	1	0.863	0.920	27.038	-8.648	-8.648	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.955	0.975	26.408	-10.685	-10.685	0.000	0.000	0.000	0.000
121	A	128	PHE	0	-0.010	0.004	20.492	0.179	0.179	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.004	-0.002	22.055	-0.289	-0.289	0.000	0.000	0.000	0.000
123	A	130	THR	0	0.062	0.030	20.786	0.515	0.515	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.877	-0.934	21.400	12.153	12.153	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.006	-0.023	18.614	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.018	0.000	15.552	0.555	0.555	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.779	-0.883	19.398	12.178	12.178	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.787	-0.881	22.572	11.482	11.482	0.000	0.000	0.000	0.000
129	A	136	MET	0	-0.024	0.028	18.736	-0.265	-0.265	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.050	-0.025	20.121	0.436	0.436	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.825	-0.886	21.696	10.377	10.377	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.906	-0.947	25.322	11.382	11.382	0.000	0.000	0.000	0.000
133	A	140	ASN	0	-0.063	-0.038	25.848	0.022	0.022	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.056	-0.051	28.847	-0.381	-0.381	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.065	0.043	31.988	-0.291	-0.291	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.043	-0.013	33.831	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.045	0.020	37.499	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.038	-0.021	39.136	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.001	0.000	42.811	0.044	0.044	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.026	0.000	45.650	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	148	VAL	0	-0.006	-0.012	49.232	0.010	0.010	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.799	-0.870	51.899	5.546	5.546	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.848	0.880	55.003	-5.017	-5.017	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.839	-0.920	56.941	5.304	5.304	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.018	-0.012	53.638	0.042	0.042	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.021	-0.016	49.426	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.024	0.004	45.799	0.023	0.023	0.000	0.000	0.000	0.000
148	A	155	ILE	0	-0.023	0.000	41.349	0.009	0.009	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.027	0.008	41.231	0.014	0.014	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.072	-0.022	33.898	0.069	0.069	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.030	0.022	37.726	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	159	LYS	1	0.842	0.896	30.337	-9.867	-9.867	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.042	0.016	34.109	0.053	0.053	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.016	0.001	34.907	-0.261	-0.261	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.815	0.876	31.338	-9.668	-9.668	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.007	-0.001	36.737	0.048	0.048	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.939	-0.968	35.462	8.700	8.700	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.006	-0.004	40.080	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.051	-0.024	36.873	0.105	0.105	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.776	0.859	40.620	-7.006	-7.006	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.877	-0.937	44.045	6.481	6.481	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.061	-0.035	46.248	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.856	-0.920	50.214	5.621	5.621	0.000	0.000	0.000	0.000
164	A	171	GLY	0	-0.022	-0.023	53.761	0.071	0.071	0.000	0.000	0.000	0.000
165	A	172	PHE	0	-0.015	-0.003	56.368	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	173	VAL	0	0.072	0.032	58.885	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	174	PRO	0	-0.049	-0.002	61.853	-0.066	-0.066	0.000	0.000	0.000	0.000
168	A	187	TYR	0	0.002	-0.009	70.434	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	188	GLU	-1	-0.887	-0.957	67.321	4.600	4.600	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.880	0.918	64.929	-4.665	-4.665	0.000	0.000	0.000	0.000
171	A	190	ILE	0	-0.014	0.000	65.006	0.049	0.049	0.000	0.000	0.000	0.000
172	A	191	ILE	0	-0.018	-0.013	63.274	0.076	0.076	0.000	0.000	0.000	0.000
173	A	192	GLU	-1	-0.793	-0.876	61.755	4.974	4.974	0.000	0.000	0.000	0.000
174	A	193	GLN	0	-0.038	-0.021	59.298	0.008	0.008	0.000	0.000	0.000	0.000
175	A	194	MET	0	-0.056	-0.022	58.649	0.056	0.056	0.000	0.000	0.000	0.000
176	A	195	VAL	0	0.020	0.019	57.208	0.087	0.087	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.795	-0.856	55.484	5.692	5.692	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.819	-0.911	54.097	5.602	5.602	0.000	0.000	0.000	0.000
179	A	198	PHE	0	-0.086	-0.028	52.375	0.132	0.132	0.000	0.000	0.000	0.000
180	A	199	PHE	0	0.019	-0.008	51.612	0.146	0.146	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.807	0.891	49.699	-5.495	-5.495	0.000	0.000	0.000	0.000
182	A	201	LYS	1	0.896	0.961	48.169	-5.796	-5.796	0.000	0.000	0.000	0.000
183	A	202	VAL	0	0.014	0.006	47.046	0.175	0.175	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.025	0.014	45.786	0.166	0.166	0.000	0.000	0.000	0.000
185	A	204	GLU	-1	-0.915	-0.949	43.907	6.663	6.663	0.000	0.000	0.000	0.000
186	A	205	GLU	-1	-0.836	-0.889	42.338	7.233	7.233	0.000	0.000	0.000	0.000
187	A	206	ALA	0	0.030	0.003	41.256	0.218	0.218	0.000	0.000	0.000	0.000
188	A	207	SER	0	-0.013	-0.041	40.045	0.228	0.228	0.000	0.000	0.000	0.000
189	A	208	ASN	0	-0.067	-0.053	37.913	0.363	0.363	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.031	-0.001	36.526	0.259	0.259	0.000	0.000	0.000	0.000
191	A	210	LEU	0	-0.001	0.002	35.837	0.247	0.247	0.000	0.000	0.000	0.000
192	A	211	VAL	0	0.000	0.007	34.539	0.217	0.217	0.000	0.000	0.000	0.000
193	A	212	PRO	0	0.006	0.001	31.288	0.273	0.273	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.005	-0.003	30.156	0.406	0.406	0.000	0.000	0.000	0.000
195	A	214	ALA	0	0.019	0.016	30.867	0.228	0.228	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.883	-0.924	30.438	9.048	9.048	0.000	0.000	0.000	0.000
197	A	216	LYS	1	0.767	0.872	25.811	-10.641	-10.641	0.000	0.000	0.000	0.000
198	A	217	GLY	0	-0.013	0.001	26.758	0.379	0.379	0.000	0.000	0.000	0.000
199	A	218	VAL	0	-0.033	-0.002	27.160	0.069	0.069	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.044	-0.029	29.537	-0.121	-0.121	0.000	0.000	0.000	0.000
201	A	220	LYS	1	0.842	0.910	31.638	-9.268	-9.268	0.000	0.000	0.000	0.000
202	A	221	GLY	0	0.014	0.003	34.905	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.028	-0.012	38.498	0.114	0.114	0.000	0.000	0.000	0.000
204	A	223	ILE	0	0.025	0.018	41.183	-0.159	-0.159	0.000	0.000	0.000	0.000
205	A	224	VAL	0	0.002	-0.004	44.337	0.029	0.029	0.000	0.000	0.000	0.000
206	A	225	ALA	0	0.010	0.002	47.318	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.055	0.031	50.261	0.011	0.011	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.002	0.017	53.497	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	228	GLY	0	0.003	0.000	57.298	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	229	LEU	0	0.008	-0.004	57.293	0.088	0.088	0.000	0.000	0.000	0.000
211	A	230	ALA	0	0.034	0.034	55.683	0.064	0.064	0.000	0.000	0.000	0.000
212	A	231	LYS	1	0.792	0.888	51.730	-5.669	-5.669	0.000	0.000	0.000	0.000
213	A	232	GLN	0	-0.003	-0.008	52.016	0.064	0.064	0.000	0.000	0.000	0.000
214	A	233	GLU	-1	-0.867	-0.938	53.683	5.406	5.406	0.000	0.000	0.000	0.000
215	A	234	PHE	0	-0.025	-0.014	46.670	0.072	0.072	0.000	0.000	0.000	0.000
216	A	235	VAL	0	-0.024	-0.019	48.125	0.123	0.123	0.000	0.000	0.000	0.000
217	A	236	GLU	-1	-0.959	-0.989	49.792	5.697	5.697	0.000	0.000	0.000	0.000
218	A	237	GLY	0	0.017	0.027	52.381	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	238	ASN	0	-0.055	-0.057	49.147	0.180	0.180	0.000	0.000	0.000	0.000
220	A	239	TYR	0	-0.092	-0.046	47.588	0.138	0.138	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.020	0.032	42.709	0.115	0.115	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.748	-0.866	39.694	7.598	7.598	0.000	0.000	0.000	0.000
223	A	242	TYR	0	0.059	0.019	37.301	0.014	0.014	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.730	0.823	34.514	-8.200	-8.200	0.000	0.000	0.000	0.000
225	A	244	LEU	0	0.000	-0.002	37.282	0.152	0.152	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.833	0.910	40.067	-6.568	-6.568	0.000	0.000	0.000	0.000
227	A	246	LYS	1	0.886	0.952	35.060	-8.532	-8.532	0.000	0.000	0.000	0.000
228	A	247	ILE	0	-0.044	-0.017	36.238	0.064	0.064	0.000	0.000	0.000	0.000
229	A	248	LEU	0	0.010	0.019	40.055	0.063	0.063	0.000	0.000	0.000	0.000
230	A	249	ALA	0	-0.009	-0.001	43.407	0.008	0.008	0.000	0.000	0.000	0.000
231	A	250	PRO	0	-0.029	-0.018	44.781	-0.110	-0.110	0.000	0.000	0.000	0.000
232	A	251	GLU	-1	-0.844	-0.904	47.733	6.151	6.151	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.001	0.008	49.095	0.097	0.097	0.000	0.000	0.000	0.000
234	A	253	VAL	0	0.000	-0.003	48.563	-0.111	-0.111	0.000	0.000	0.000	0.000
235	A	254	ASP	-1	-0.838	-0.913	51.610	5.596	5.596	0.000	0.000	0.000	0.000
236	A	255	VAL	0	-0.052	-0.015	50.712	0.055	0.055	0.000	0.000	0.000	0.000
237	A	256	ALA	0	-0.027	-0.018	54.170	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	257	TYR	0	-0.022	-0.007	53.310	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	258	GLN	0	0.067	0.019	51.166	0.215	0.215	0.000	0.000	0.000	0.000
240	A	259	GLY	0	0.110	0.059	48.082	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	260	LEU	0	-0.021	-0.028	42.893	0.022	0.022	0.000	0.000	0.000	0.000
242	A	261	GLN	0	-0.041	-0.001	46.870	0.057	0.057	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.035	0.011	50.089	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	263	LEU	0	-0.016	-0.010	43.287	0.030	0.030	0.000	0.000	0.000	0.000
245	A	264	LYS	1	0.817	0.902	46.067	-6.487	-6.487	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.805	-0.903	47.043	5.907	5.907	0.000	0.000	0.000	0.000
247	A	266	ALA	0	0.017	0.002	46.940	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	267	VAL	0	-0.008	-0.008	42.293	0.029	0.029	0.000	0.000	0.000	0.000
249	A	268	MET	0	-0.052	-0.009	45.260	0.129	0.129	0.000	0.000	0.000	0.000
250	A	269	LYS	1	0.857	0.904	47.494	-5.928	-5.928	0.000	0.000	0.000	0.000
251	A	270	ALA	0	0.000	0.020	45.700	-0.073	-0.073	0.000	0.000	0.000	0.000
252	A	271	GLU	-1	-0.966	-1.003	45.845	6.582	6.582	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.780	0.870	45.786	-6.268	-6.268	0.000	0.000	0.000	0.000
254	A	273	VAL	0	-0.012	0.015	40.217	0.119	0.119	0.000	0.000	0.000	0.000
255	A	274	VAL	0	0.029	0.008	38.200	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	275	GLU	-1	-0.829	-0.912	35.137	8.684	8.684	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.012	0.002	37.442	0.103	0.103	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.047	-0.019	39.758	-0.194	-0.194	0.000	0.000	0.000	0.000
259	A	278	MET	0	0.002	0.016	33.466	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	279	TYR	0	0.027	0.009	38.589	-0.129	-0.129	0.000	0.000	0.000	0.000
261	A	280	ARG	1	0.864	0.920	40.659	-7.415	-7.415	0.000	0.000	0.000	0.000
262	A	281	ASP	-1	-0.875	-0.918	40.350	7.624	7.624	0.000	0.000	0.000	0.000
263	A	282	ALA	0	-0.006	-0.009	39.936	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	283	VAL	0	0.019	0.007	41.996	-0.127	-0.127	0.000	0.000	0.000	0.000
265	A	284	ASN	0	-0.008	-0.005	45.408	-0.243	-0.243	0.000	0.000	0.000	0.000
266	A	285	ALA	0	0.009	0.012	43.959	-0.153	-0.153	0.000	0.000	0.000	0.000
267	A	286	MET	0	0.012	0.007	44.696	-0.150	-0.150	0.000	0.000	0.000	0.000
268	A	287	GLU	-1	-0.838	-0.918	47.024	6.215	6.215	0.000	0.000	0.000	0.000
269	A	288	GLU	-1	-0.816	-0.871	49.455	6.304	6.304	0.000	0.000	0.000	0.000
270	A	289	PHE	0	0.017	0.004	48.288	-0.134	-0.134	0.000	0.000	0.000	0.000
271	A	290	LYS	1	0.948	0.974	50.344	-5.913	-5.913	0.000	0.000	0.000	0.000
272	A	291	LEU	0	-0.036	-0.020	52.763	-0.177	-0.177	0.000	0.000	0.000	0.000
273	A	292	HIS	0	-0.017	-0.042	51.668	-0.240	-0.240	0.000	0.000	0.000	0.000
274	A	293	LEU	0	-0.013	-0.005	51.777	-0.125	-0.125	0.000	0.000	0.000	0.000
275	A	294	ALA	0	-0.102	-0.045	55.754	-0.112	-0.112	0.000	0.000	0.000	0.000
276	A	295	LYS	1	0.920	0.964	58.416	-5.522	-5.522	0.000	0.000	0.000	0.000
277	A	296	GLY	0	0.013	0.017	59.033	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	297	THR	0	-0.052	-0.019	56.699	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	298	GLY	0	0.011	0.008	56.800	0.009	0.009	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.040	0.003	52.776	0.053	0.053	0.000	0.000	0.000	0.000
281	A	300	ILE	0	-0.029	-0.027	50.565	0.128	0.128	0.000	0.000	0.000	0.000
282	A	301	VAL	0	-0.007	0.009	47.085	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	302	TYR	0	0.045	0.004	47.310	0.090	0.090	0.000	0.000	0.000	0.000
284	A	303	GLY	0	0.023	0.030	47.026	-0.135	-0.135	0.000	0.000	0.000	0.000
285	A	304	GLU	-1	-0.815	-0.898	42.093	7.504	7.504	0.000	0.000	0.000	0.000
286	A	305	LYS	1	0.852	0.895	44.754	-6.330	-6.330	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.820	-0.890	46.960	6.400	6.400	0.000	0.000	0.000	0.000
288	A	307	VAL	0	0.005	-0.001	42.617	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.784	-0.884	40.653	7.997	7.997	0.000	0.000	0.000	0.000
290	A	309	ALA	0	-0.017	-0.005	44.051	0.007	0.007	0.000	0.000	0.000	0.000
291	A	310	ALA	0	-0.017	-0.012	46.878	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.024	-0.021	40.224	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.924	-0.954	43.044	7.522	7.522	0.000	0.000	0.000	0.000
294	A	313	MET	0	-0.101	-0.047	45.026	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	314	GLY	0	0.010	0.007	44.991	-0.106	-0.106	0.000	0.000	0.000	0.000
296	A	315	ALA	0	-0.022	0.003	46.013	-0.047	-0.047	0.000	0.000	0.000	0.000
297	A	316	VAL	0	0.005	0.007	43.925	-0.124	-0.124	0.000	0.000	0.000	0.000
298	A	317	LYS	1	0.805	0.886	44.712	-6.485	-6.485	0.000	0.000	0.000	0.000
299	A	318	THR	0	0.000	-0.008	42.599	0.120	0.120	0.000	0.000	0.000	0.000
300	A	319	LEU	0	0.002	-0.003	38.786	-0.209	-0.209	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.029	-0.004	40.141	0.198	0.198	0.000	0.000	0.000	0.000
302	A	321	ILE	0	0.031	0.000	36.350	-0.080	-0.080	0.000	0.000	0.000	0.000
303	A	322	HIS	0	0.033	0.043	38.205	0.257	0.257	0.000	0.000	0.000	0.000
304	A	323	GLU	-1	-0.782	-0.864	33.640	9.239	9.239	0.000	0.000	0.000	0.000
305	A	324	SER	0	-0.054	-0.041	34.054	0.212	0.212	0.000	0.000	0.000	0.000
306	A	325	ARG	1	0.723	0.849	35.777	-7.878	-7.878	0.000	0.000	0.000	0.000
307	A	326	GLU	-1	-0.938	-0.973	32.662	9.274	9.274	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.793	-0.875	32.144	8.742	8.742	0.000	0.000	0.000	0.000
309	A	328	LEU	0	-0.001	0.003	31.497	-0.044	-0.044	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.929	-0.990	27.840	10.769	10.769	0.000	0.000	0.000	0.000
311	A	330	GLU	-1	-0.902	-0.943	31.285	9.143	9.143	0.000	0.000	0.000	0.000
312	A	331	TRP	0	-0.066	-0.049	33.532	-0.162	-0.162	0.000	0.000	0.000	0.000
313	A	332	VAL	0	-0.037	-0.023	31.336	-0.158	-0.158	0.000	0.000	0.000	0.000
314	A	333	GLU	-1	-0.954	-0.987	31.081	10.342	10.342	0.000	0.000	0.000	0.000
315	A	334	LYS	1	0.823	0.909	33.027	-8.550	-8.550	0.000	0.000	0.000	0.000
316	A	335	ALA	0	-0.019	0.006	36.221	-0.283	-0.283	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.864	0.958	31.278	-9.936	-9.936	0.000	0.000	0.000	0.000
318	A	337	SER	0	0.035	0.010	35.405	-0.138	-0.138	0.000	0.000	0.000	0.000
319	A	338	SER	0	0.032	0.015	38.070	-0.062	-0.062	0.000	0.000	0.000	0.000
320	A	339	GLY	0	-0.076	-0.035	40.250	-0.210	-0.210	0.000	0.000	0.000	0.000
321	A	340	ALA	0	-0.003	0.006	40.276	-0.214	-0.214	0.000	0.000	0.000	0.000
322	A	341	GLN	0	0.022	0.010	37.492	0.341	0.341	0.000	0.000	0.000	0.000
323	A	342	VAL	0	0.020	0.006	34.627	-0.167	-0.167	0.000	0.000	0.000	0.000
324	A	343	ILE	0	-0.044	-0.019	37.697	0.035	0.035	0.000	0.000	0.000	0.000
325	A	344	VAL	0	0.027	0.012	33.437	-0.103	-0.103	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.016	-0.010	36.849	-0.057	-0.057	0.000	0.000	0.000	0.000
327	A	346	PRO	0	-0.012	-0.010	36.119	0.062	0.062	0.000	0.000	0.000	0.000
328	A	347	GLU	-1	-0.934	-0.994	37.453	7.886	7.886	0.000	0.000	0.000	0.000
329	A	348	SER	0	0.005	-0.001	38.927	-0.092	-0.092	0.000	0.000	0.000	0.000
330	A	349	LEU	0	-0.040	-0.006	40.648	-0.139	-0.139	0.000	0.000	0.000	0.000
331	A	350	ALA	0	0.015	0.011	43.093	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.842	-0.927	46.464	6.640	6.640	0.000	0.000	0.000	0.000
333	A	352	ALA	0	0.013	0.008	42.093	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	353	GLU	-1	-0.808	-0.898	44.208	6.474	6.474	0.000	0.000	0.000	0.000
335	A	354	TRP	0	0.026	0.006	45.757	-0.039	-0.039	0.000	0.000	0.000	0.000
336	A	355	PHE	0	0.013	-0.003	41.802	-0.055	-0.055	0.000	0.000	0.000	0.000
337	A	356	LEU	0	0.008	-0.010	41.212	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	357	LYS	1	0.770	0.889	44.494	-6.330	-6.330	0.000	0.000	0.000	0.000
339	A	358	THR	0	-0.052	-0.041	47.814	-0.095	-0.095	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.037	-0.020	47.068	-0.118	-0.118	0.000	0.000	0.000	0.000
341	A	360	GLY	0	0.044	0.039	44.939	0.100	0.100	0.000	0.000	0.000	0.000
342	A	361	GLY	0	0.012	0.020	41.943	0.200	0.200	0.000	0.000	0.000	0.000
343	A	362	LEU	0	-0.005	-0.002	40.523	0.199	0.199	0.000	0.000	0.000	0.000
344	A	363	ALA	0	-0.024	-0.012	42.973	-0.212	-0.212	0.000	0.000	0.000	0.000
345	A	364	GLY	0	0.031	0.023	43.901	0.210	0.210	0.000	0.000	0.000	0.000
346	A	365	ILE	0	-0.068	-0.019	45.894	-0.192	-0.192	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.023	-0.012	47.396	0.154	0.154	0.000	0.000	0.000	0.000
348	A	367	ARG	1	0.815	0.887	44.426	-7.129	-7.129	0.000	0.000	0.000	0.000
349	A	368	PHE	0	0.007	0.004	50.247	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)