FMO DATABASE

FMODB ID: 3Q6LL

Calculation Name: 1WR2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WR2

Chain ID: A

ChEMBL ID:

UniProt ID: O59452

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	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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2987740.111665
FMO2-HF: Nuclear repulsion	2894355.104388
FMO2-HF: Total energy	-93385.007278
FMO2-MP2: Total energy	-93657.672976

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:1:MET)

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

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.
-12.228	-2.598	8.52	-6.455	-11.695	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.011

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	3	GLU	-1	-0.848	-0.938	3.813	-1.005	1.182	-0.008	-0.954	-1.225	0.007
4	A	4	GLU	-1	-0.841	-0.929	5.577	0.377	0.377	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.025	-0.012	4.846	0.289	0.289	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.054	0.024	2.602	-0.605	0.119	1.099	-0.440	-1.383	-0.002
7	A	7	ARG	1	0.790	0.890	5.315	0.100	0.139	-0.001	-0.003	-0.036	0.000
8	A	8	VAL	0	-0.013	-0.012	8.790	0.062	0.062	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.002	-0.006	6.346	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.843	-0.912	8.026	1.307	1.307	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.925	-0.939	10.532	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.000	-0.004	12.987	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.024	0.011	10.376	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.915	0.972	14.452	-0.289	-0.289	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.055	-0.015	16.256	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.030	-0.015	17.861	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.742	0.840	17.696	-0.186	-0.186	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.027	0.003	15.932	0.030	0.030	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.010	0.008	15.844	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.001	0.019	11.198	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.026	-0.005	16.509	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.702	-0.839	17.622	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.003	-0.028	17.744	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.704	-0.807	14.533	0.114	0.114	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.032	0.011	13.286	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.819	0.867	13.141	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.028	0.004	12.510	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.015	0.011	7.834	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.011	-0.013	9.223	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.977	0.987	11.252	0.081	0.081	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.068	-0.002	8.000	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.000	-0.048	2.507	-1.998	-1.017	0.949	-0.795	-1.134	-0.004
33	A	33	GLY	0	-0.032	-0.014	8.801	0.070	0.070	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.023	0.001	11.727	0.052	0.052	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.016	0.008	14.153	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	0.006	15.793	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.003	0.006	18.467	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.859	-0.934	21.115	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.876	-0.928	21.496	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.814	0.911	22.462	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.028	-0.007	21.258	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.005	0.013	24.339	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.859	0.917	22.647	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.029	-0.039	28.661	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.014	-0.003	32.273	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.877	-0.948	34.861	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.738	-0.843	28.675	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.031	-0.024	30.994	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.051	-0.027	31.989	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.940	-0.963	32.607	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.038	-0.005	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.019	-0.001	30.700	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.824	0.901	32.937	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.921	-0.943	27.996	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.053	-0.034	27.245	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.009	0.016	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.069	-0.022	33.164	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.030	-0.026	35.123	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.013	0.007	31.384	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.047	-0.021	29.012	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.013	0.004	29.862	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.837	0.888	24.170	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.023	0.000	26.866	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.052	-0.004	22.595	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.031	-0.014	24.444	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.022	0.018	21.435	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.023	0.020	22.987	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.067	-0.032	25.870	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.049	0.029	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.024	0.019	24.434	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.870	0.895	23.307	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.007	0.001	28.394	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.906	-0.922	30.650	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.020	0.013	31.059	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.899	0.954	32.789	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.018	0.007	29.145	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.001	28.346	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.043	-0.003	31.153	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.031	0.001	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.011	-0.039	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.010	0.020	34.199	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.918	0.922	36.846	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.019	-0.017	39.498	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.722	-0.846	39.255	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.819	-0.920	40.329	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.885	-0.923	39.371	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.050	0.018	33.922	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.841	0.912	37.216	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.937	0.990	39.449	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.795	0.860	36.359	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.067	0.039	31.108	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.916	-0.954	35.724	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.801	-0.885	38.052	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.037	-0.003	31.240	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.866	0.921	31.498	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.842	-0.894	34.945	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.097	-0.067	35.480	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.029	0.015	31.894	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.825	0.912	33.597	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.814	0.879	36.193	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.034	30.130	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.837	0.879	28.610	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.012	0.006	32.959	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.791	-0.860	31.512	0.056	0.056	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.036	-0.010	29.143	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.901	-0.943	24.052	0.093	0.093	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.049	-0.038	26.689	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.033	0.019	20.833	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.018	0.013	24.873	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.087	-0.046	26.670	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.001	0.009	22.158	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.004	-0.004	25.686	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.030	0.016	25.489	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.091	0.035	25.763	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.013	0.014	28.520	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.005	24.699	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.859	0.945	29.099	0.054	0.054	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.043	0.028	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.025	0.003	29.415	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.911	0.965	28.869	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.867	-0.935	27.305	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.075	-0.024	22.729	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.003	-0.002	22.292	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.003	0.004	16.612	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.009	0.008	18.530	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.006	-0.008	12.686	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.025	0.013	16.142	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.816	-0.896	11.419	0.088	0.088	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.864	-0.930	15.028	0.042	0.042	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.045	-0.036	16.147	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.071	-0.040	17.398	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.065	-0.045	17.195	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.057	0.055	13.225	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.021	-0.013	9.393	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.023	0.002	13.235	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.017	0.005	14.397	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.028	-0.030	16.940	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.020	0.001	20.051	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.069	0.034	22.450	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.043	-0.015	25.441	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.016	0.005	27.756	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.000	0.011	28.286	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.003	-0.018	31.015	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.011	-0.011	33.605	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.063	0.038	27.814	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.927	-0.968	31.287	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.038	-0.018	32.277	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.019	-0.021	33.160	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.870	0.960	31.100	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.825	-0.911	30.602	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.015	0.014	25.010	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.035	-0.018	24.895	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.005	-0.017	20.236	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.767	0.869	18.747	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.030	0.021	15.937	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.026	0.012	10.649	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.006	-0.008	10.853	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.007	-0.004	12.678	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.030	-0.041	15.026	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.770	-0.893	17.388	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.924	0.960	19.141	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.801	-0.884	19.187	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.045	0.027	18.359	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.796	0.862	20.394	0.056	0.056	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.843	0.917	23.784	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.018	-0.004	19.817	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.022	0.008	21.854	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.051	-0.041	25.365	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.810	-0.876	26.253	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.040	0.013	27.003	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.923	0.930	29.754	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.041	-0.025	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.045	0.029	29.127	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.011	-0.013	31.710	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.042	-0.019	33.356	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.031	-0.004	27.427	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.022	0.000	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.056	0.039	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.001	-0.002	36.135	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.760	0.848	39.201	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.026	0.004	41.294	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.895	-0.905	37.620	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.866	-0.929	35.211	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.002	31.935	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.006	-0.022	28.458	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.807	-0.912	25.625	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.014	-0.023	24.939	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.788	-0.888	23.149	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.049	0.041	21.147	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.027	-0.014	19.872	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.029	-0.024	19.259	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.820	-0.893	16.180	-0.172	-0.172	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.017	-0.005	15.176	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.008	0.002	14.523	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.003	-0.004	13.852	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.802	0.896	10.731	0.240	0.240	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.007	0.002	9.644	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.032	0.024	10.166	0.041	0.041	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.813	0.896	4.360	-1.174	-1.080	-0.001	-0.002	-0.090	0.000
200	A	200	LEU	0	-0.003	0.005	5.666	0.205	0.205	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.010	-0.015	5.966	0.180	0.180	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.855	-0.914	7.057	0.254	0.254	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.797	-0.848	2.250	-0.982	1.395	2.015	-1.968	-2.425	-0.010
204	A	204	LEU	0	-0.010	-0.016	2.415	-6.055	-3.993	3.878	-1.992	-3.947	-0.032
205	A	205	LYS	1	0.879	0.951	4.510	0.190	0.385	-0.001	-0.014	-0.180	0.000
206	A	206	ASP	-1	-0.906	-0.958	4.353	-1.072	-0.897	-0.001	-0.021	-0.154	0.000
207	A	207	TYR	0	-0.082	-0.057	3.221	-0.933	-0.137	0.591	-0.266	-1.121	0.002
208	A	208	ILE	0	-0.007	-0.011	7.707	-0.183	-0.183	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.876	0.951	10.098	-0.196	-0.196	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.849	-0.920	13.058	0.064	0.064	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.009	-0.002	12.120	0.039	0.039	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.829	-0.899	15.840	0.040	0.040	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.028	0.016	14.573	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.008	0.023	18.600	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.068	0.021	22.341	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.013	-0.012	19.973	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.009	-0.002	22.992	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.009	-0.021	23.770	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.080	-0.050	26.145	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.017	0.000	28.448	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.896	0.929	28.016	0.051	0.051	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.038	-0.016	27.733	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.822	-0.907	27.485	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.009	-0.002	23.686	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.019	-0.023	21.630	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.010	-0.005	21.327	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.002	0.002	16.271	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.023	-0.014	20.445	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.808	-0.896	21.481	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.045	-0.042	16.386	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.791	0.892	17.879	-0.076	-0.076	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.037	0.010	11.335	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.047	-0.016	14.953	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.036	-0.003	10.194	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.767	0.865	9.177	-0.221	-0.221	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.007	-0.004	11.861	0.066	0.066	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.977	0.998	10.247	-0.195	-0.195	0.000	0.000	0.000	0.000

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