FMO DATABASE

FMODB ID: QVLLY

Calculation Name: 2RGY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RGY

Chain ID: A

ChEMBL ID:

UniProt ID: B2JNW3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3649282.341506
FMO2-HF: Nuclear repulsion	3543187.13404
FMO2-HF: Total energy	-106095.207466
FMO2-MP2: Total energy	-106403.98692

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:85:LEU)

Summations of interaction energy for fragment #1(A:85:LEU)

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.
-33.109	-24.236	17.152	-10.521	-15.504	-0.089

Interaction energy analysis for fragmet #1(A:85:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.046

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	87	ILE	0	-0.048	-0.031	2.170	-1.680	1.504	2.479	-1.868	-3.795	-0.001
4	A	88	ILE	0	0.007	0.021	4.088	-1.742	-1.347	0.001	-0.106	-0.290	0.000
5	A	89	GLY	0	0.024	0.002	6.482	0.334	0.334	0.000	0.000	0.000	0.000
6	A	90	LEU	0	-0.019	-0.013	7.533	0.095	0.095	0.000	0.000	0.000	0.000
7	A	91	PHE	0	0.033	0.012	11.280	0.064	0.064	0.000	0.000	0.000	0.000
8	A	92	VAL	0	0.024	0.003	14.010	0.024	0.024	0.000	0.000	0.000	0.000
9	A	93	PRO	0	0.031	0.036	17.476	0.004	0.004	0.000	0.000	0.000	0.000
10	A	94	THR	0	0.011	0.004	20.324	0.025	0.025	0.000	0.000	0.000	0.000
11	A	95	PHE	0	-0.001	-0.005	15.363	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	96	PHE	0	-0.057	-0.020	20.988	0.015	0.015	0.000	0.000	0.000	0.000
13	A	97	GLY	0	0.079	0.046	24.721	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	98	SER	0	-0.096	-0.091	24.857	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	99	TYR	0	0.068	0.052	23.419	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	100	TYR	0	0.082	0.014	20.504	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	101	GLY	0	-0.001	0.009	20.268	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	102	THR	0	-0.055	-0.041	20.949	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	103	ILE	0	0.028	0.021	17.245	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	104	LEU	0	0.002	0.013	15.434	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	105	LYS	1	0.940	0.971	16.487	0.118	0.118	0.000	0.000	0.000	0.000
22	A	106	GLN	0	0.004	-0.007	18.151	0.003	0.003	0.000	0.000	0.000	0.000
23	A	107	THR	0	0.013	0.001	12.348	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	108	ASP	-1	-0.837	-0.894	13.420	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	109	LEU	0	-0.044	-0.015	14.337	0.027	0.027	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.780	-0.868	15.381	-0.169	-0.169	0.000	0.000	0.000	0.000
27	A	111	LEU	0	0.004	0.001	8.934	0.020	0.020	0.000	0.000	0.000	0.000
28	A	112	ARG	1	0.845	0.901	12.088	0.216	0.216	0.000	0.000	0.000	0.000
29	A	113	ALA	0	-0.019	0.005	13.838	0.080	0.080	0.000	0.000	0.000	0.000
30	A	114	VAL	0	-0.074	-0.026	10.602	0.069	0.069	0.000	0.000	0.000	0.000
31	A	115	HIS	0	-0.069	-0.041	11.036	0.100	0.100	0.000	0.000	0.000	0.000
32	A	116	ARG	1	0.862	0.944	6.098	-0.246	-0.246	0.000	0.000	0.000	0.000
33	A	117	HIS	0	0.001	-0.007	6.364	0.090	0.090	0.000	0.000	0.000	0.000
34	A	118	VAL	0	0.020	0.017	7.358	-0.357	-0.357	0.000	0.000	0.000	0.000
35	A	119	VAL	0	-0.018	0.009	5.217	0.218	0.218	0.000	0.000	0.000	0.000
36	A	120	VAL	0	-0.025	-0.018	8.208	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	121	ALA	0	-0.007	-0.002	11.277	0.048	0.048	0.000	0.000	0.000	0.000
38	A	122	THR	0	-0.012	-0.027	13.082	0.001	0.001	0.000	0.000	0.000	0.000
39	A	123	GLY	0	0.008	0.016	16.784	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	124	CYS	0	-0.061	-0.037	17.631	0.031	0.031	0.000	0.000	0.000	0.000
41	A	125	GLY	0	0.017	0.004	20.017	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	126	GLU	-1	-0.977	-0.992	22.618	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	127	SER	0	-0.016	-0.008	22.410	0.015	0.015	0.000	0.000	0.000	0.000
44	A	128	THR	0	0.005	0.002	25.318	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	129	PRO	0	0.083	0.027	24.220	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	130	ARG	1	0.779	0.857	22.643	0.234	0.234	0.000	0.000	0.000	0.000
47	A	131	GLU	-1	-0.827	-0.928	21.636	-0.317	-0.317	0.000	0.000	0.000	0.000
48	A	132	GLN	0	-0.033	-0.009	20.402	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	133	ALA	0	0.004	0.002	18.026	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	134	LEU	0	-0.014	0.000	16.726	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	135	GLU	-1	-0.929	-0.956	16.205	-0.330	-0.330	0.000	0.000	0.000	0.000
52	A	136	ALA	0	-0.005	0.009	14.196	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	137	VAL	0	0.025	0.001	12.266	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	138	ARG	1	0.872	0.925	11.276	0.248	0.248	0.000	0.000	0.000	0.000
55	A	139	PHE	0	-0.038	-0.006	10.163	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	140	LEU	0	-0.032	-0.011	7.700	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	141	ILE	0	-0.005	-0.012	6.446	-0.465	-0.465	0.000	0.000	0.000	0.000
58	A	142	GLY	0	0.005	0.016	7.339	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	143	ARG	1	0.822	0.916	2.365	-2.556	-1.703	3.312	-0.967	-3.198	0.004
60	A	144	ASP	-1	-0.904	-0.947	2.729	-5.033	-3.396	0.662	-0.854	-1.444	-0.010
61	A	145	CYS	0	-0.079	-0.028	2.407	-5.179	-2.964	1.592	-1.528	-2.280	-0.012
62	A	146	ASP	-1	-0.724	-0.839	1.916	-16.259	-15.882	9.108	-5.164	-4.321	-0.070
63	A	147	GLY	0	0.044	0.004	4.707	1.091	1.176	-0.001	-0.016	-0.068	0.000
64	A	148	VAL	0	-0.047	-0.014	7.350	-0.220	-0.220	0.000	0.000	0.000	0.000
65	A	149	VAL	0	0.001	0.000	9.726	0.172	0.172	0.000	0.000	0.000	0.000
66	A	150	VAL	0	0.012	-0.002	12.806	0.010	0.010	0.000	0.000	0.000	0.000
67	A	151	ILE	0	0.011	0.012	15.389	0.045	0.045	0.000	0.000	0.000	0.000
68	A	152	SER	0	0.024	-0.011	18.819	0.003	0.003	0.000	0.000	0.000	0.000
69	A	153	HIS	0	0.015	0.025	21.160	0.001	0.001	0.000	0.000	0.000	0.000
70	A	154	ASP	-1	-0.883	-0.945	23.302	-0.236	-0.236	0.000	0.000	0.000	0.000
71	A	155	LEU	0	-0.022	0.001	18.342	0.006	0.006	0.000	0.000	0.000	0.000
72	A	156	HIS	0	-0.033	-0.028	23.064	0.032	0.032	0.000	0.000	0.000	0.000
73	A	157	ASP	-1	-0.785	-0.890	23.852	-0.270	-0.270	0.000	0.000	0.000	0.000
74	A	158	GLU	-1	-0.861	-0.921	23.891	-0.247	-0.247	0.000	0.000	0.000	0.000
75	A	159	ASP	-1	-0.748	-0.849	20.628	-0.322	-0.322	0.000	0.000	0.000	0.000
76	A	160	LEU	0	-0.034	-0.015	19.362	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	161	ASP	-1	-0.885	-0.945	19.100	-0.369	-0.369	0.000	0.000	0.000	0.000
78	A	162	GLU	-1	-0.945	-0.949	18.939	-0.399	-0.399	0.000	0.000	0.000	0.000
79	A	163	LEU	0	0.001	-0.025	14.879	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	164	HIS	0	0.066	0.032	14.824	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	165	ARG	1	0.787	0.882	15.998	0.375	0.375	0.000	0.000	0.000	0.000
82	A	166	MET	0	-0.105	-0.043	13.526	0.017	0.017	0.000	0.000	0.000	0.000
83	A	167	HIS	0	-0.037	-0.026	6.914	0.294	0.294	0.000	0.000	0.000	0.000
84	A	168	PRO	0	0.032	0.014	12.359	0.022	0.022	0.000	0.000	0.000	0.000
85	A	169	LYS	1	0.816	0.912	8.398	1.009	1.009	0.000	0.000	0.000	0.000
86	A	170	MET	0	0.018	0.020	10.798	-0.226	-0.226	0.000	0.000	0.000	0.000
87	A	171	VAL	0	-0.033	-0.014	13.318	0.094	0.094	0.000	0.000	0.000	0.000
88	A	172	PHE	0	0.003	0.003	15.688	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	173	LEU	0	0.001	-0.012	17.367	0.039	0.039	0.000	0.000	0.000	0.000
90	A	174	ASN	0	-0.043	-0.028	20.437	0.017	0.017	0.000	0.000	0.000	0.000
91	A	175	ARG	1	0.855	0.904	21.748	0.309	0.309	0.000	0.000	0.000	0.000
92	A	176	ALA	0	0.036	0.047	23.559	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	177	PHE	0	0.039	-0.003	20.117	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	178	ASP	-1	-0.897	-0.947	23.906	-0.222	-0.222	0.000	0.000	0.000	0.000
95	A	179	ALA	0	-0.033	0.000	23.432	0.011	0.011	0.000	0.000	0.000	0.000
96	A	180	LEU	0	-0.057	-0.035	18.647	0.001	0.001	0.000	0.000	0.000	0.000
97	A	181	PRO	0	0.082	0.039	22.134	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	182	ASP	-1	-0.891	-0.942	20.852	-0.320	-0.320	0.000	0.000	0.000	0.000
99	A	183	ALA	0	0.040	0.033	18.219	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	184	SER	0	-0.078	-0.047	19.306	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	185	PHE	0	-0.009	-0.007	19.169	0.027	0.027	0.000	0.000	0.000	0.000
102	A	186	CYS	0	-0.023	-0.019	22.951	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	187	PRO	0	0.029	0.025	25.874	0.011	0.011	0.000	0.000	0.000	0.000
104	A	188	ASP	-1	-0.805	-0.906	28.894	-0.133	-0.133	0.000	0.000	0.000	0.000
105	A	189	HIS	0	0.066	0.013	27.860	0.023	0.023	0.000	0.000	0.000	0.000
106	A	190	ARG	1	0.897	0.961	33.057	0.119	0.119	0.000	0.000	0.000	0.000
107	A	191	ARG	1	0.880	0.922	36.126	0.101	0.101	0.000	0.000	0.000	0.000
108	A	192	GLY	0	0.038	0.009	35.280	0.007	0.007	0.000	0.000	0.000	0.000
109	A	193	GLY	0	0.033	0.011	36.281	0.006	0.006	0.000	0.000	0.000	0.000
110	A	194	GLU	-1	-0.853	-0.896	38.398	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	195	LEU	0	-0.002	-0.008	38.070	0.007	0.007	0.000	0.000	0.000	0.000
112	A	196	ALA	0	0.035	0.038	39.326	0.005	0.005	0.000	0.000	0.000	0.000
113	A	197	ALA	0	-0.011	-0.005	41.316	0.005	0.005	0.000	0.000	0.000	0.000
114	A	198	ALA	0	0.011	0.006	44.283	0.005	0.005	0.000	0.000	0.000	0.000
115	A	199	THR	0	0.015	0.008	43.237	0.005	0.005	0.000	0.000	0.000	0.000
116	A	200	LEU	0	-0.006	-0.003	44.377	0.005	0.005	0.000	0.000	0.000	0.000
117	A	201	ILE	0	-0.015	-0.016	47.466	0.004	0.004	0.000	0.000	0.000	0.000
118	A	202	GLU	-1	-0.927	-0.947	48.647	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	203	HIS	0	-0.112	-0.064	48.066	0.005	0.005	0.000	0.000	0.000	0.000
120	A	204	GLY	0	-0.032	-0.025	51.729	0.002	0.002	0.000	0.000	0.000	0.000
121	A	205	HIS	1	0.822	0.916	50.343	0.058	0.058	0.000	0.000	0.000	0.000
122	A	206	ARG	1	0.883	0.924	51.941	0.054	0.054	0.000	0.000	0.000	0.000
123	A	207	LYS	1	0.935	0.976	52.565	0.052	0.052	0.000	0.000	0.000	0.000
124	A	208	LEU	0	0.027	0.007	46.932	0.001	0.001	0.000	0.000	0.000	0.000
125	A	209	ALA	0	0.053	0.030	46.335	0.001	0.001	0.000	0.000	0.000	0.000
126	A	210	VAL	0	-0.011	-0.007	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	211	ILE	0	0.027	0.030	37.965	0.001	0.001	0.000	0.000	0.000	0.000
128	A	212	SER	0	-0.018	-0.033	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	213	GLY	0	0.001	0.019	32.627	0.002	0.002	0.000	0.000	0.000	0.000
130	A	214	PRO	0	0.053	0.024	30.057	0.007	0.007	0.000	0.000	0.000	0.000
131	A	215	PHE	0	-0.030	-0.038	32.837	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	216	THR	0	-0.039	-0.019	30.647	0.001	0.001	0.000	0.000	0.000	0.000
133	A	217	ALA	0	0.002	0.031	28.829	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	218	SER	0	0.086	0.026	28.040	0.007	0.007	0.000	0.000	0.000	0.000
135	A	219	ASP	-1	-0.812	-0.904	27.762	-0.193	-0.193	0.000	0.000	0.000	0.000
136	A	220	ASN	0	-0.023	-0.024	29.808	0.016	0.016	0.000	0.000	0.000	0.000
137	A	221	VAL	0	0.026	0.009	32.673	0.011	0.011	0.000	0.000	0.000	0.000
138	A	222	GLU	-1	-0.908	-0.950	31.285	-0.165	-0.165	0.000	0.000	0.000	0.000
139	A	223	ARG	1	0.810	0.915	29.690	0.169	0.169	0.000	0.000	0.000	0.000
140	A	224	LEU	0	-0.024	-0.029	35.496	0.011	0.011	0.000	0.000	0.000	0.000
141	A	225	ASP	-1	-0.825	-0.889	37.879	-0.110	-0.110	0.000	0.000	0.000	0.000
142	A	226	GLY	0	0.030	0.017	38.446	0.006	0.006	0.000	0.000	0.000	0.000
143	A	227	PHE	0	-0.047	-0.019	39.871	0.008	0.008	0.000	0.000	0.000	0.000
144	A	228	PHE	0	0.016	-0.033	41.698	0.007	0.007	0.000	0.000	0.000	0.000
145	A	229	ASP	-1	-0.839	-0.881	42.021	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	230	GLU	-1	-0.828	-0.918	44.285	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	231	LEU	0	-0.028	-0.005	45.753	0.006	0.006	0.000	0.000	0.000	0.000
148	A	232	ALA	0	0.037	0.030	47.759	0.004	0.004	0.000	0.000	0.000	0.000
149	A	233	ARG	1	0.775	0.873	43.702	0.086	0.086	0.000	0.000	0.000	0.000
150	A	234	HIS	1	0.780	0.885	49.569	0.068	0.068	0.000	0.000	0.000	0.000
151	A	235	GLY	0	0.026	0.014	52.759	0.003	0.003	0.000	0.000	0.000	0.000
152	A	236	ILE	0	-0.087	-0.040	50.250	0.002	0.002	0.000	0.000	0.000	0.000
153	A	237	ALA	0	0.029	0.025	50.274	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	238	ARG	1	0.909	0.930	40.064	0.103	0.103	0.000	0.000	0.000	0.000
155	A	239	ASP	-1	-0.907	-0.960	47.679	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	240	SER	0	-0.099	-0.042	49.532	0.002	0.002	0.000	0.000	0.000	0.000
157	A	241	VAL	0	-0.064	-0.031	46.056	0.002	0.002	0.000	0.000	0.000	0.000
158	A	242	PRO	0	-0.013	0.002	47.031	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	243	LEU	0	0.004	-0.005	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	244	ILE	0	-0.060	-0.021	40.827	0.001	0.001	0.000	0.000	0.000	0.000
161	A	245	GLU	-1	-0.831	-0.901	35.680	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	246	SER	0	-0.036	-0.036	36.080	0.002	0.002	0.000	0.000	0.000	0.000
163	A	247	ASP	-1	-0.786	-0.879	31.122	-0.136	-0.136	0.000	0.000	0.000	0.000
164	A	248	PHE	0	-0.019	-0.033	29.034	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	249	SER	0	0.003	-0.016	30.537	0.001	0.001	0.000	0.000	0.000	0.000
166	A	250	PRO	0	0.005	-0.013	30.770	0.006	0.006	0.000	0.000	0.000	0.000
167	A	251	GLU	-1	-0.857	-0.927	32.090	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	252	GLY	0	0.058	0.045	34.480	0.006	0.006	0.000	0.000	0.000	0.000
169	A	253	GLY	0	0.035	0.004	35.673	0.004	0.004	0.000	0.000	0.000	0.000
170	A	254	TYR	0	-0.064	-0.047	37.499	0.006	0.006	0.000	0.000	0.000	0.000
171	A	255	ALA	0	0.028	0.018	39.324	0.005	0.005	0.000	0.000	0.000	0.000
172	A	256	ALA	0	0.018	0.010	39.380	0.003	0.003	0.000	0.000	0.000	0.000
173	A	257	THR	0	0.004	-0.015	41.290	0.003	0.003	0.000	0.000	0.000	0.000
174	A	258	CYS	0	-0.107	-0.047	43.553	0.005	0.005	0.000	0.000	0.000	0.000
175	A	259	GLN	0	0.065	0.035	42.646	0.003	0.003	0.000	0.000	0.000	0.000
176	A	260	LEU	0	0.007	0.014	45.163	0.003	0.003	0.000	0.000	0.000	0.000
177	A	261	LEU	0	0.009	0.011	47.071	0.003	0.003	0.000	0.000	0.000	0.000
178	A	262	GLU	-1	-0.965	-0.986	48.439	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	263	SER	0	-0.030	-0.026	49.530	0.002	0.002	0.000	0.000	0.000	0.000
180	A	264	LYS	1	0.798	0.900	51.497	0.054	0.054	0.000	0.000	0.000	0.000
181	A	265	ALA	0	0.009	0.019	50.713	0.002	0.002	0.000	0.000	0.000	0.000
182	A	266	PRO	0	-0.027	-0.014	52.239	0.000	0.000	0.000	0.000	0.000	0.000
183	A	267	PHE	0	-0.014	-0.026	47.609	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	268	THR	0	0.021	0.017	51.657	0.000	0.000	0.000	0.000	0.000	0.000
185	A	269	GLY	0	-0.045	-0.008	48.203	0.001	0.001	0.000	0.000	0.000	0.000
186	A	270	LEU	0	0.006	-0.002	42.714	0.000	0.000	0.000	0.000	0.000	0.000
187	A	271	PHE	0	0.002	-0.002	37.130	0.000	0.000	0.000	0.000	0.000	0.000
188	A	272	CYS	0	-0.036	0.003	37.578	0.001	0.001	0.000	0.000	0.000	0.000
189	A	273	ALA	0	0.052	0.019	34.049	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	274	ASN	0	0.066	0.033	29.893	0.000	0.000	0.000	0.000	0.000	0.000
191	A	275	ASP	-1	-0.732	-0.846	32.730	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	276	THR	0	-0.042	-0.009	30.882	0.007	0.007	0.000	0.000	0.000	0.000
193	A	277	MET	0	-0.023	0.019	33.297	0.007	0.007	0.000	0.000	0.000	0.000
194	A	278	ALA	0	0.017	-0.001	35.879	0.007	0.007	0.000	0.000	0.000	0.000
195	A	279	VAL	0	-0.002	-0.007	36.009	0.007	0.007	0.000	0.000	0.000	0.000
196	A	280	SER	0	-0.043	-0.037	36.752	0.006	0.006	0.000	0.000	0.000	0.000
197	A	281	ALA	0	0.012	0.014	39.074	0.005	0.005	0.000	0.000	0.000	0.000
198	A	282	LEU	0	-0.039	-0.022	40.735	0.005	0.005	0.000	0.000	0.000	0.000
199	A	283	ALA	0	-0.010	0.002	40.999	0.004	0.004	0.000	0.000	0.000	0.000
200	A	284	ARG	1	0.892	0.946	43.060	0.063	0.063	0.000	0.000	0.000	0.000
201	A	285	PHE	0	0.010	-0.015	45.184	0.003	0.003	0.000	0.000	0.000	0.000
202	A	286	GLN	0	0.022	0.022	46.379	0.002	0.002	0.000	0.000	0.000	0.000
203	A	287	GLN	0	0.018	0.024	44.113	0.002	0.002	0.000	0.000	0.000	0.000
204	A	288	LEU	0	-0.073	-0.037	48.963	0.002	0.002	0.000	0.000	0.000	0.000
205	A	289	GLY	0	-0.019	0.007	51.447	0.002	0.002	0.000	0.000	0.000	0.000
206	A	290	ILE	0	-0.047	-0.009	50.303	0.001	0.001	0.000	0.000	0.000	0.000
207	A	291	SER	0	-0.030	-0.047	50.160	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	292	VAL	0	-0.011	0.023	45.617	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	293	PRO	0	-0.063	-0.049	48.669	0.001	0.001	0.000	0.000	0.000	0.000
210	A	294	GLY	0	-0.056	-0.029	49.882	0.000	0.000	0.000	0.000	0.000	0.000
211	A	295	ASP	-1	-0.840	-0.882	52.826	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	296	VAL	0	-0.020	-0.018	47.509	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	297	SER	0	-0.040	-0.013	47.620	0.000	0.000	0.000	0.000	0.000	0.000
214	A	298	VAL	0	0.020	0.002	41.626	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	299	ILE	0	-0.027	0.015	40.084	0.002	0.002	0.000	0.000	0.000	0.000
216	A	300	GLY	0	0.028	0.006	37.249	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	301	TYR	0	-0.013	-0.050	31.469	0.007	0.007	0.000	0.000	0.000	0.000
218	A	302	ASP	-1	-0.863	-0.932	29.637	-0.167	-0.167	0.000	0.000	0.000	0.000
219	A	303	ASP	-1	-0.740	-0.813	31.323	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	304	ASP	-1	-0.725	-0.833	28.290	-0.153	-0.153	0.000	0.000	0.000	0.000
221	A	305	TYR	0	-0.046	-0.036	29.984	0.011	0.011	0.000	0.000	0.000	0.000
222	A	306	SER	0	-0.018	-0.014	31.867	0.007	0.007	0.000	0.000	0.000	0.000
223	A	307	ALA	0	-0.031	-0.013	33.517	0.006	0.006	0.000	0.000	0.000	0.000
224	A	308	ALA	0	-0.027	-0.023	36.051	0.006	0.006	0.000	0.000	0.000	0.000
225	A	309	TYR	0	-0.047	-0.026	34.793	0.007	0.007	0.000	0.000	0.000	0.000
226	A	310	ALA	0	0.007	0.031	38.380	0.001	0.001	0.000	0.000	0.000	0.000
227	A	311	ALA	0	-0.032	0.002	39.818	0.004	0.004	0.000	0.000	0.000	0.000
228	A	312	PRO	0	-0.015	-0.025	43.497	0.000	0.000	0.000	0.000	0.000	0.000
229	A	313	ALA	0	0.044	0.011	41.402	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	314	LEU	0	0.008	-0.001	36.835	0.002	0.002	0.000	0.000	0.000	0.000
231	A	315	THR	0	-0.005	0.004	39.325	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	316	SER	0	-0.023	-0.042	35.444	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	317	VAL	0	0.028	0.027	35.079	0.004	0.004	0.000	0.000	0.000	0.000
234	A	318	HIS	0	-0.077	-0.066	31.670	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	319	ILE	0	0.035	0.012	28.244	0.001	0.001	0.000	0.000	0.000	0.000
236	A	320	PRO	0	0.037	0.049	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	321	THR	0	0.015	-0.014	23.461	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	322	ALA	0	-0.017	-0.002	23.235	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	323	GLU	-1	-0.843	-0.928	22.854	-0.172	-0.172	0.000	0.000	0.000	0.000
240	A	324	LEU	0	0.042	0.031	23.347	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	325	THR	0	-0.013	-0.007	18.074	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	326	GLN	0	-0.065	-0.031	18.639	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	327	ASN	0	-0.022	-0.036	18.767	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	328	ALA	0	0.044	0.030	18.184	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	329	VAL	0	0.012	-0.015	13.224	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	330	ARG	1	0.831	0.899	14.064	0.138	0.138	0.000	0.000	0.000	0.000
247	A	331	TRP	0	-0.043	-0.032	15.175	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	332	LEU	0	0.022	0.014	10.560	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	333	ILE	0	0.019	0.010	10.498	-0.098	-0.098	0.000	0.000	0.000	0.000
250	A	334	ASN	0	-0.016	0.020	11.111	0.084	0.084	0.000	0.000	0.000	0.000
251	A	335	GLN	0	-0.023	-0.002	11.860	0.091	0.091	0.000	0.000	0.000	0.000
252	A	336	CYS	0	-0.110	-0.033	6.919	-0.067	-0.067	0.000	0.000	0.000	0.000
253	A	337	TYR	0	-0.077	-0.098	4.186	0.728	0.855	-0.001	-0.018	-0.108	0.000
254	A	338	GLY	0	0.004	0.023	9.023	0.167	0.167	0.000	0.000	0.000	0.000
255	A	339	THR	0	-0.022	-0.026	12.560	0.038	0.038	0.000	0.000	0.000	0.000
256	A	340	LYS	1	0.874	0.918	14.648	0.010	0.010	0.000	0.000	0.000	0.000
257	A	341	TRP	0	0.000	0.011	15.335	0.037	0.037	0.000	0.000	0.000	0.000
258	A	342	GLU	-1	-0.928	-0.951	19.430	-0.096	-0.096	0.000	0.000	0.000	0.000
259	A	343	ILE	0	-0.072	-0.039	18.349	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	344	PHE	0	-0.023	-0.013	22.424	0.013	0.013	0.000	0.000	0.000	0.000
261	A	345	ARG	1	0.885	0.931	20.651	0.267	0.267	0.000	0.000	0.000	0.000
262	A	346	GLU	-1	-0.917	-0.938	26.332	-0.160	-0.160	0.000	0.000	0.000	0.000
263	A	347	PHE	0	-0.018	-0.018	25.834	0.009	0.009	0.000	0.000	0.000	0.000
264	A	348	PRO	0	-0.026	-0.005	31.079	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	349	VAL	0	0.037	0.032	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	350	THR	0	-0.061	-0.040	34.831	0.009	0.009	0.000	0.000	0.000	0.000
267	A	351	VAL	0	0.034	0.016	37.031	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	352	SER	0	-0.023	-0.023	36.231	0.006	0.006	0.000	0.000	0.000	0.000
269	A	353	MET	0	-0.037	-0.026	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	354	ARG	1	0.760	0.838	36.048	0.085	0.085	0.000	0.000	0.000	0.000
271	A	355	ALA	0	-0.031	-0.013	43.383	0.003	0.003	0.000	0.000	0.000	0.000
272	A	356	SER	0	0.020	0.011	43.154	0.002	0.002	0.000	0.000	0.000	0.000
273	A	357	VAL	0	-0.010	-0.008	44.455	0.000	0.000	0.000	0.000	0.000	0.000
274	A	358	ALA	0	0.044	0.024	47.103	0.002	0.002	0.000	0.000	0.000	0.000
275	A	359	ARG	1	0.857	0.941	50.851	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:LEU)