FMO DATABASE

FMODB ID: 2LLLR

Calculation Name: 3V5N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V5N

Chain ID: A

ChEMBL ID:

UniProt ID: Q92LX1

Base Structure: X-ray

Registration Date: 2023-09-27

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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5687467.005128
FMO2-HF: Nuclear repulsion	5548129.955583
FMO2-HF: Total energy	-139337.049545
FMO2-MP2: Total energy	-139741.291505

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-24.462	-19.008	8.942	-5.674	-8.721	0.029

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.033

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	14	ARG	1	0.878	0.917	3.538	0.507	3.520	0.000	-1.517	-1.496	0.007
4	A	15	ILE	0	-0.011	0.003	5.201	1.161	1.161	0.000	0.000	0.000	0.000
5	A	16	ARG	1	0.884	0.962	6.980	-2.391	-2.391	0.000	0.000	0.000	0.000
6	A	17	LEU	0	0.004	0.000	10.364	0.057	0.057	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.012	-0.005	12.852	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	19	MET	0	-0.037	-0.012	16.575	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	20	VAL	0	0.017	0.003	19.552	0.009	0.009	0.000	0.000	0.000	0.000
10	A	21	GLY	0	0.009	0.010	23.013	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.059	0.008	24.303	0.009	0.009	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.059	0.028	25.291	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.022	-0.031	27.173	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	25	GLY	0	-0.004	0.022	28.987	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.030	-0.027	28.041	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	27	PHE	0	0.077	0.046	27.204	0.001	0.001	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.018	0.020	24.531	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.050	0.002	23.141	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.030	-0.011	21.909	0.000	0.000	0.000	0.000	0.000	0.000
20	A	31	VAL	0	0.006	0.014	21.652	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	32	HIS	0	0.035	0.038	18.793	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.939	0.970	17.305	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.036	-0.014	16.835	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.021	-0.012	16.370	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	36	ALA	0	-0.011	-0.002	12.825	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.920	0.941	11.877	0.093	0.093	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.039	0.018	12.880	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.758	-0.852	9.892	-0.876	-0.876	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.848	-0.894	8.829	-1.600	-1.600	0.000	0.000	0.000	0.000
30	A	41	HIS	0	0.049	0.045	5.841	-0.688	-0.688	0.000	0.000	0.000	0.000
31	A	42	TYR	0	-0.059	-0.061	6.645	0.647	0.647	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.903	-0.953	9.082	0.124	0.124	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.035	-0.006	11.298	0.191	0.191	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.011	0.000	13.283	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.011	0.000	15.990	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	47	GLY	0	-0.013	-0.017	18.776	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.018	0.035	21.500	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.031	-0.023	22.535	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.010	-0.015	26.040	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.017	0.017	29.645	0.012	0.012	0.000	0.000	0.000	0.000
41	A	52	THR	0	0.033	0.017	31.866	0.003	0.003	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.065	0.016	32.060	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.899	-0.927	32.191	0.092	0.092	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.855	0.902	30.443	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	56	ALA	0	-0.039	0.004	28.154	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.784	-0.883	28.130	0.133	0.133	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.026	-0.005	28.921	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	59	SER	0	0.022	0.001	26.823	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.008	-0.003	24.364	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	61	ARG	1	0.812	0.878	24.912	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.883	-0.945	26.785	0.049	0.049	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.081	-0.040	21.162	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.001	0.020	21.581	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.066	-0.025	18.858	0.021	0.021	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.848	-0.937	20.689	0.324	0.324	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.091	0.040	22.435	0.021	0.021	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.035	-0.007	22.947	0.008	0.008	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.717	0.825	15.535	-0.673	-0.673	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.002	0.011	21.771	0.012	0.012	0.000	0.000	0.000	0.000
60	A	71	TYR	0	-0.026	-0.040	21.357	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	72	SER	0	0.058	0.010	26.290	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.851	-0.926	27.880	0.211	0.211	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.009	0.000	24.981	0.026	0.026	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.947	0.971	24.850	-0.193	-0.193	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.948	-0.970	26.350	0.279	0.279	0.000	0.000	0.000	0.000
66	A	77	MET	0	-0.058	-0.013	19.528	0.016	0.016	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.008	-0.006	21.270	0.055	0.055	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.064	-0.029	21.549	0.053	0.053	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.907	0.945	22.671	-0.372	-0.372	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.712	-0.815	17.677	0.729	0.729	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.021	0.022	17.730	0.110	0.110	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.890	0.959	18.435	-0.420	-0.420	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.021	-0.010	17.991	0.050	0.050	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.993	1.001	15.729	-1.030	-1.030	0.000	0.000	0.000	0.000
75	A	86	ASN	0	-0.024	-0.040	13.887	0.386	0.386	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.025	0.038	14.642	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.056	-0.026	13.328	0.254	0.254	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.818	-0.889	6.941	5.168	5.168	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.011	-0.006	11.492	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.009	0.015	13.206	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.036	0.026	16.432	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.060	-0.041	18.072	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.021	-0.012	21.622	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.037	-0.007	24.006	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.068	0.026	27.377	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	97	ASN	0	0.064	0.016	29.334	0.018	0.018	0.000	0.000	0.000	0.000
87	A	98	HIS	0	0.026	0.014	30.375	0.004	0.004	0.000	0.000	0.000	0.000
88	A	99	VAL	0	-0.025	-0.020	28.656	0.009	0.009	0.000	0.000	0.000	0.000
89	A	100	HIS	1	0.834	0.930	26.144	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	101	TYR	0	0.053	0.032	26.156	0.018	0.018	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.022	-0.026	27.744	0.020	0.020	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.032	0.018	24.786	0.018	0.018	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.078	0.030	22.499	0.035	0.035	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.881	0.957	22.709	-0.182	-0.182	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.799	-0.880	24.315	0.307	0.307	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.065	0.030	19.081	0.018	0.018	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.038	0.042	19.149	0.055	0.055	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.830	0.928	20.489	-0.275	-0.275	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.790	0.868	20.557	-0.414	-0.414	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.039	0.029	16.904	0.065	0.065	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.029	-0.004	14.949	0.121	0.121	0.000	0.000	0.000	0.000
102	A	113	HIS	0	0.055	0.041	10.147	-0.428	-0.428	0.000	0.000	0.000	0.000
103	A	114	VAL	0	-0.013	-0.007	14.955	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.001	0.010	12.664	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	116	CYS	0	-0.026	-0.021	17.297	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.691	-0.839	21.061	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.821	0.947	23.414	0.051	0.051	0.000	0.000	0.000	0.000
108	A	119	PRO	0	0.037	0.012	26.458	0.003	0.003	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.022	0.002	25.519	0.012	0.012	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.047	-0.046	27.964	0.017	0.017	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.055	0.037	30.753	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	123	THR	0	0.047	0.007	34.200	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	124	LEU	0	0.084	0.039	34.483	0.007	0.007	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.013	0.001	35.062	0.004	0.004	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.833	-0.906	32.301	0.103	0.103	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.006	0.004	30.666	0.011	0.011	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.961	0.973	30.299	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.840	0.916	31.134	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.002	-0.001	24.712	0.016	0.016	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.832	0.911	25.885	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.866	0.933	26.195	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.034	-0.032	25.645	0.014	0.014	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.034	-0.041	22.423	0.025	0.025	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.864	-0.922	21.815	0.122	0.122	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.899	-0.925	22.868	0.199	0.199	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.068	-0.046	19.519	0.048	0.048	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.837	-0.920	16.198	0.449	0.449	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.081	-0.025	15.002	0.067	0.067	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.003	-0.006	11.317	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	141	PHE	0	0.007	-0.020	15.620	0.038	0.038	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.015	0.001	14.543	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.019	0.007	17.930	0.023	0.023	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.005	-0.023	18.404	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	145	HIS	0	0.030	0.012	21.006	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	146	ASN	0	0.019	-0.001	21.204	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	147	TYR	0	0.067	0.034	22.280	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.045	-0.012	22.112	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.003	-0.015	19.799	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.016	-0.005	19.988	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.030	0.015	20.479	0.013	0.013	0.000	0.000	0.000	0.000
141	A	152	MET	0	0.000	0.015	22.265	0.008	0.008	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.002	0.008	24.649	0.013	0.013	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.836	0.897	16.370	0.403	0.403	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.013	-0.005	23.462	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.014	0.000	25.403	0.011	0.011	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.818	0.896	23.493	0.208	0.208	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.797	-0.870	23.333	-0.346	-0.346	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.012	0.015	26.162	0.010	0.010	0.000	0.000	0.000	0.000
149	A	160	ILE	0	-0.069	-0.032	29.556	0.016	0.016	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.863	-0.914	25.641	-0.190	-0.190	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.066	-0.028	27.297	0.005	0.005	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.004	0.011	30.802	0.008	0.008	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.837	-0.931	31.869	-0.187	-0.187	0.000	0.000	0.000	0.000
154	A	165	ILE	0	-0.041	-0.026	34.632	0.006	0.006	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.048	-0.031	36.797	0.010	0.010	0.000	0.000	0.000	0.000
156	A	167	ALA	0	0.044	0.037	36.930	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.036	0.011	34.953	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.911	0.952	38.333	0.087	0.087	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.034	-0.022	40.277	0.006	0.006	0.000	0.000	0.000	0.000
160	A	171	VAL	0	0.025	0.021	34.949	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.029	0.008	37.919	0.009	0.009	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.064	-0.020	34.660	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.825	-0.909	36.431	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	175	TYR	0	-0.024	-0.040	31.326	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.005	0.035	36.625	0.007	0.007	0.000	0.000	0.000	0.000
166	A	177	GLN	0	0.008	-0.020	34.208	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.840	-0.897	39.096	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	179	TRP	0	0.018	0.010	36.683	0.007	0.007	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.078	-0.028	40.013	0.005	0.005	0.000	0.000	0.000	0.000
170	A	181	THR	0	0.034	-0.006	43.368	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.930	-0.954	46.280	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.033	-0.017	43.897	0.005	0.005	0.000	0.000	0.000	0.000
173	A	204	GLY	0	-0.053	-0.045	36.411	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	GLY	0	0.059	0.048	37.338	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.019	-0.024	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	207	THR	0	-0.018	-0.041	36.908	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	208	GLY	0	-0.030	-0.036	35.028	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-0.975	-0.975	32.996	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	210	ILE	0	-0.002	0.001	32.238	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	211	GLY	0	0.060	0.016	33.481	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	212	THR	0	-0.052	-0.031	31.083	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	213	HIS	0	-0.028	-0.006	26.212	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	214	ALA	0	0.051	0.034	30.212	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	215	TYR	0	-0.006	-0.004	31.919	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	216	ASN	0	-0.033	-0.027	25.662	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	217	LEU	0	0.000	-0.004	27.551	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.050	0.014	29.097	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	219	CYS	0	-0.062	-0.015	29.814	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	220	PHE	0	-0.018	0.005	21.649	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	221	VAL	0	0.010	0.000	27.197	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	222	SER	0	-0.020	-0.031	28.863	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	223	GLY	0	0.043	0.028	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.062	-0.023	30.416	0.008	0.008	0.000	0.000	0.000	0.000
194	A	225	GLU	-1	-0.824	-0.895	32.433	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	226	LEU	0	-0.039	-0.022	34.357	0.001	0.001	0.000	0.000	0.000	0.000
196	A	227	GLU	-1	-0.871	-0.901	36.795	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	228	GLU	-1	-0.828	-0.920	39.713	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	229	LEU	0	-0.043	-0.028	39.277	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.013	0.001	42.855	0.004	0.004	0.000	0.000	0.000	0.000
200	A	231	ALA	0	-0.043	-0.036	43.427	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	232	ASP	-1	-0.896	-0.942	45.404	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	233	LEU	0	-0.049	-0.041	42.404	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	234	ASP	-1	-0.766	-0.868	46.304	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	235	SER	0	-0.053	-0.025	46.355	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PHE	0	-0.037	-0.022	47.724	0.001	0.001	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.037	-0.010	47.484	0.001	0.001	0.000	0.000	0.000	0.000
207	A	238	GLY	0	0.037	0.014	49.376	0.003	0.003	0.000	0.000	0.000	0.000
208	A	239	GLY	0	-0.035	-0.020	50.862	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	ARG	1	0.754	0.879	43.814	0.014	0.014	0.000	0.000	0.000	0.000
210	A	241	GLN	0	-0.012	-0.017	46.252	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	LEU	0	-0.040	-0.012	40.293	0.001	0.001	0.000	0.000	0.000	0.000
212	A	243	ASP	-1	-0.742	-0.848	41.454	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	244	ASP	-1	-0.727	-0.847	42.018	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	245	ASN	0	0.013	0.003	43.123	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	246	ALA	0	0.026	0.020	41.270	0.004	0.004	0.000	0.000	0.000	0.000
216	A	247	HIS	0	0.013	0.018	42.855	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	248	VAL	0	0.020	-0.006	40.795	0.004	0.004	0.000	0.000	0.000	0.000
218	A	249	LEU	0	0.012	0.017	42.772	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	250	MET	0	-0.023	0.001	37.086	0.005	0.005	0.000	0.000	0.000	0.000
220	A	251	ARG	1	0.829	0.908	41.863	0.029	0.029	0.000	0.000	0.000	0.000
221	A	252	PHE	0	0.028	0.001	35.245	0.003	0.003	0.000	0.000	0.000	0.000
222	A	253	ARG	1	0.857	0.901	35.845	0.043	0.043	0.000	0.000	0.000	0.000
223	A	254	GLU	-1	-0.961	-0.982	38.781	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	255	LYS	1	0.874	0.941	32.530	0.120	0.120	0.000	0.000	0.000	0.000
225	A	256	ASP	-1	-0.846	-0.927	36.349	-0.111	-0.111	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.030	0.031	39.405	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	258	THR	0	-0.066	-0.030	41.381	0.003	0.003	0.000	0.000	0.000	0.000
228	A	259	ARG	1	0.865	0.919	41.395	0.042	0.042	0.000	0.000	0.000	0.000
229	A	260	ALA	0	-0.010	-0.007	39.199	0.003	0.003	0.000	0.000	0.000	0.000
230	A	261	LYS	1	0.895	0.943	41.267	0.056	0.056	0.000	0.000	0.000	0.000
231	A	262	GLY	0	0.055	0.018	40.109	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.062	-0.021	40.897	0.006	0.006	0.000	0.000	0.000	0.000
233	A	264	LEU	0	-0.025	-0.011	35.875	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	265	TRP	0	-0.002	0.001	39.759	0.002	0.002	0.000	0.000	0.000	0.000
235	A	266	CYS	0	-0.049	-0.019	37.693	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.029	0.003	39.500	0.005	0.005	0.000	0.000	0.000	0.000
237	A	268	GLN	0	0.026	0.002	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	269	VAL	0	-0.035	0.001	41.278	0.001	0.001	0.000	0.000	0.000	0.000
239	A	270	ALA	0	0.034	0.011	42.975	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	PRO	0	0.015	-0.018	43.474	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	272	GLY	0	-0.034	-0.003	43.550	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	HIS	0	-0.051	-0.021	39.418	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	274	GLU	-1	-0.892	-0.934	36.050	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	275	ASN	0	-0.012	-0.038	30.567	0.013	0.013	0.000	0.000	0.000	0.000
245	A	276	GLY	0	0.009	0.018	33.689	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	277	LEU	0	-0.038	0.002	29.633	0.001	0.001	0.000	0.000	0.000	0.000
247	A	278	MET	0	-0.045	-0.024	33.716	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	279	VAL	0	-0.023	-0.008	31.073	0.007	0.007	0.000	0.000	0.000	0.000
249	A	280	ARG	1	0.854	0.916	34.343	0.082	0.082	0.000	0.000	0.000	0.000
250	A	281	VAL	0	0.007	0.015	33.480	0.007	0.007	0.000	0.000	0.000	0.000
251	A	282	TYR	0	-0.043	-0.060	36.746	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	283	GLY	0	0.079	0.048	39.124	0.004	0.004	0.000	0.000	0.000	0.000
253	A	284	THR	0	-0.087	-0.050	39.974	0.004	0.004	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.878	0.943	37.484	0.133	0.133	0.000	0.000	0.000	0.000
255	A	286	GLY	0	0.053	0.036	39.497	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	287	GLY	0	-0.034	-0.012	38.188	0.004	0.004	0.000	0.000	0.000	0.000
257	A	288	LEU	0	0.005	0.002	31.835	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	289	GLU	-1	-0.854	-0.905	35.307	-0.103	-0.103	0.000	0.000	0.000	0.000
259	A	290	TRP	0	0.000	0.007	27.418	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	291	THR	0	0.082	0.030	32.720	0.014	0.014	0.000	0.000	0.000	0.000
261	A	292	GLN	0	0.020	0.011	28.906	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	293	LYS	1	0.876	0.908	29.974	0.109	0.109	0.000	0.000	0.000	0.000
263	A	294	ASP	-1	-0.867	-0.907	31.763	-0.137	-0.137	0.000	0.000	0.000	0.000
264	A	295	PRO	0	-0.002	0.018	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	296	ASN	0	-0.030	-0.031	26.140	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	297	TYR	0	0.024	0.010	28.285	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	298	LEU	0	0.004	0.007	28.858	0.007	0.007	0.000	0.000	0.000	0.000
268	A	299	TRP	0	-0.014	-0.006	31.825	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	300	TYR	0	0.037	0.005	34.086	0.002	0.002	0.000	0.000	0.000	0.000
270	A	301	THR	0	-0.026	0.002	36.125	0.004	0.004	0.000	0.000	0.000	0.000
271	A	302	PRO	0	0.043	0.042	38.484	0.002	0.002	0.000	0.000	0.000	0.000
272	A	303	PHE	0	0.006	-0.018	40.433	0.005	0.005	0.000	0.000	0.000	0.000
273	A	304	GLY	0	-0.022	-0.009	43.860	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	305	GLU	-1	-0.858	-0.907	41.564	-0.132	-0.132	0.000	0.000	0.000	0.000
275	A	306	PRO	0	-0.008	-0.013	42.995	0.002	0.002	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.873	0.929	39.540	0.110	0.110	0.000	0.000	0.000	0.000
277	A	308	ARG	1	0.841	0.888	36.183	0.155	0.155	0.000	0.000	0.000	0.000
278	A	309	LEU	0	-0.016	-0.002	34.425	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	310	LEU	0	-0.004	0.007	30.660	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	311	THR	0	0.036	0.001	29.764	0.000	0.000	0.000	0.000	0.000	0.000
281	A	312	ARG	1	0.822	0.876	21.947	0.349	0.349	0.000	0.000	0.000	0.000
282	A	313	ALA	0	-0.027	-0.008	23.204	0.006	0.006	0.000	0.000	0.000	0.000
283	A	314	GLY	0	0.008	0.013	24.969	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	ALA	0	0.016	-0.003	27.943	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	316	GLY	0	-0.026	-0.016	30.054	0.009	0.009	0.000	0.000	0.000	0.000
286	A	317	ALA	0	-0.030	0.010	24.993	0.002	0.002	0.000	0.000	0.000	0.000
287	A	318	SER	0	-0.046	-0.050	24.358	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	319	PRO	0	0.043	0.003	20.875	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	320	ALA	0	-0.014	-0.007	19.674	-0.049	-0.049	0.000	0.000	0.000	0.000
290	A	321	ALA	0	-0.029	-0.007	19.619	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.053	0.033	19.716	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	323	ARG	1	0.802	0.893	12.385	0.741	0.741	0.000	0.000	0.000	0.000
293	A	324	VAL	0	-0.072	-0.034	14.746	-0.088	-0.088	0.000	0.000	0.000	0.000
294	A	325	SER	0	-0.046	-0.034	16.723	0.077	0.077	0.000	0.000	0.000	0.000
295	A	326	ARG	1	0.766	0.853	13.970	0.575	0.575	0.000	0.000	0.000	0.000
296	A	327	ILE	0	-0.029	-0.007	17.659	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	328	PRO	0	0.054	0.036	20.958	0.006	0.006	0.000	0.000	0.000	0.000
298	A	329	SER	0	0.075	0.052	24.220	0.009	0.009	0.000	0.000	0.000	0.000
299	A	330	GLY	0	-0.009	-0.003	27.018	0.002	0.002	0.000	0.000	0.000	0.000
300	A	331	HIS	0	-0.067	-0.047	24.886	0.014	0.014	0.000	0.000	0.000	0.000
301	A	332	PRO	0	-0.018	-0.010	24.798	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	333	GLU	-1	-0.736	-0.846	19.300	-0.481	-0.481	0.000	0.000	0.000	0.000
303	A	334	GLY	0	0.036	-0.001	22.923	0.028	0.028	0.000	0.000	0.000	0.000
304	A	335	TYR	0	0.014	0.008	22.869	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	336	LEU	0	0.010	-0.001	20.474	0.003	0.003	0.000	0.000	0.000	0.000
306	A	337	GLU	-1	-0.807	-0.900	18.442	-0.323	-0.323	0.000	0.000	0.000	0.000
307	A	338	GLY	0	0.012	0.017	18.238	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	339	PHE	0	-0.031	-0.042	18.877	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	340	ALA	0	-0.004	-0.005	14.779	0.022	0.022	0.000	0.000	0.000	0.000
310	A	341	ASN	0	-0.013	0.011	14.344	-0.107	-0.107	0.000	0.000	0.000	0.000
311	A	342	ILE	0	-0.028	-0.005	14.466	-0.034	-0.034	0.000	0.000	0.000	0.000
312	A	343	TYR	0	0.001	-0.031	12.764	0.033	0.033	0.000	0.000	0.000	0.000
313	A	344	SER	0	0.001	-0.027	10.137	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	345	GLU	-1	-0.762	-0.805	9.465	-0.889	-0.889	0.000	0.000	0.000	0.000
315	A	346	ALA	0	0.028	0.006	10.518	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	347	ALA	0	0.004	0.007	6.984	0.223	0.223	0.000	0.000	0.000	0.000
317	A	348	ARG	1	0.904	0.927	6.064	1.402	1.402	0.000	0.000	0.000	0.000
318	A	349	ALA	0	-0.017	-0.002	7.111	-0.158	-0.158	0.000	0.000	0.000	0.000
319	A	350	ILE	0	0.017	0.001	7.000	0.110	0.110	0.000	0.000	0.000	0.000
320	A	351	TYR	0	-0.062	-0.038	2.984	-3.980	-0.164	1.111	-1.488	-3.439	-0.010
321	A	352	ALA	0	-0.022	-0.009	4.540	-0.268	-0.148	-0.001	-0.011	-0.107	0.000
322	A	353	LYS	1	0.803	0.901	6.572	-0.605	-0.605	0.000	0.000	0.000	0.000
323	A	354	ARG	1	0.748	0.858	1.872	-20.670	-22.165	7.832	-2.658	-3.679	0.032
324	A	355	ASN	0	-0.062	-0.041	6.046	-0.507	-0.507	0.000	0.000	0.000	0.000
325	A	356	GLY	0	0.033	0.016	7.604	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	357	GLY	0	0.004	0.007	8.474	-0.288	-0.288	0.000	0.000	0.000	0.000
327	A	358	LYS	1	0.922	0.954	9.947	0.376	0.376	0.000	0.000	0.000	0.000
328	A	359	ALA	0	0.033	0.021	9.848	-0.207	-0.207	0.000	0.000	0.000	0.000
329	A	360	ASP	-1	-0.801	-0.891	9.793	-0.932	-0.932	0.000	0.000	0.000	0.000
330	A	361	PRO	0	0.027	0.001	11.567	0.080	0.080	0.000	0.000	0.000	0.000
331	A	362	SER	0	-0.072	-0.044	14.153	0.104	0.104	0.000	0.000	0.000	0.000
332	A	363	VAL	0	-0.106	-0.041	10.539	0.012	0.012	0.000	0.000	0.000	0.000
333	A	364	ILE	0	0.014	0.008	13.865	0.095	0.095	0.000	0.000	0.000	0.000
334	A	365	TYR	0	-0.020	-0.025	13.574	0.018	0.018	0.000	0.000	0.000	0.000
335	A	366	PRO	0	-0.015	0.012	17.496	0.020	0.020	0.000	0.000	0.000	0.000
336	A	367	THR	0	0.044	-0.003	19.695	0.041	0.041	0.000	0.000	0.000	0.000
337	A	368	ILE	0	0.045	0.019	21.506	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	369	ASP	-1	-0.796	-0.907	23.997	0.030	0.030	0.000	0.000	0.000	0.000
339	A	370	ASP	-1	-0.799	-0.845	23.360	-0.081	-0.081	0.000	0.000	0.000	0.000
340	A	371	GLY	0	0.009	0.000	25.497	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	372	MET	0	-0.046	-0.023	27.164	0.008	0.008	0.000	0.000	0.000	0.000
342	A	373	ARG	1	0.880	0.917	26.133	0.046	0.046	0.000	0.000	0.000	0.000
343	A	374	GLY	0	-0.002	0.003	29.811	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	375	MET	0	-0.002	0.000	30.887	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	376	THR	0	-0.061	-0.024	33.354	0.004	0.004	0.000	0.000	0.000	0.000
346	A	377	PHE	0	0.037	0.007	34.323	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	VAL	0	0.052	0.020	34.550	0.000	0.000	0.000	0.000	0.000	0.000
348	A	379	ASP	-1	-0.873	-0.915	37.236	0.017	0.017	0.000	0.000	0.000	0.000
349	A	380	ALA	0	0.005	0.004	39.223	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	CYS	0	-0.035	-0.011	39.140	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	382	VAL	0	0.037	0.018	41.186	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.848	0.899	41.219	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	384	SER	0	-0.038	-0.041	44.719	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	385	SER	0	0.051	0.042	45.961	0.001	0.001	0.000	0.000	0.000	0.000
355	A	386	GLU	-1	-0.882	-0.939	47.682	0.006	0.006	0.000	0.000	0.000	0.000
356	A	387	ARG	1	0.813	0.915	48.293	0.001	0.001	0.000	0.000	0.000	0.000
357	A	388	ASN	0	-0.046	-0.038	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	389	GLY	0	0.063	0.055	48.917	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	390	ALA	0	-0.075	-0.027	49.605	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	391	TRP	0	0.031	0.017	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	392	ILE	0	-0.059	-0.017	42.697	0.004	0.004	0.000	0.000	0.000	0.000
362	A	393	LYS	1	0.846	0.914	39.515	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)