FMO DATABASE

FMODB ID: LJ1Y9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2992073.875593
FMO2-HF: Nuclear repulsion	2898688.330366
FMO2-HF: Total energy	-93385.545228
FMO2-MP2: Total energy	-93658.178913

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.
-16.784	-9.401	13.462	-8.215	-12.627	-0.06

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 : 0.003 / q_NPA : 0.008

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	-0.874	-0.944	3.869	-0.020	2.055	-0.013	-0.947	-1.114	0.006
4	A	4	GLU	-1	-0.818	-0.906	5.359	0.051	0.194	-0.001	-0.003	-0.139	0.000
5	A	5	ALA	0	-0.018	-0.014	5.105	0.247	0.247	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.044	0.022	2.290	-0.693	-0.050	1.177	-0.488	-1.331	-0.003
7	A	7	ARG	1	0.780	0.868	5.455	0.126	0.126	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	-0.004	8.745	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.012	0.002	6.752	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.820	-0.897	8.028	1.485	1.485	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.940	-0.938	10.667	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.024	-0.016	13.277	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.014	0.002	9.860	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.905	0.964	14.075	-0.341	-0.341	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.058	-0.018	16.390	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.025	-0.006	17.621	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.721	0.831	17.575	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.036	0.010	14.694	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.000	0.002	14.958	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.013	0.031	11.466	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.019	-0.009	16.441	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.714	-0.843	17.712	-0.155	-0.155	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.015	-0.031	17.784	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.702	-0.791	15.000	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.026	0.006	13.342	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.801	0.861	13.062	0.121	0.121	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.040	-0.013	12.606	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.016	0.017	7.828	-0.129	-0.129	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.015	-0.020	9.315	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.886	0.942	11.678	0.213	0.213	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.030	0.006	7.961	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.027	-0.052	2.813	-1.142	0.093	0.325	-0.679	-0.881	-0.002
33	A	33	GLY	0	-0.012	0.005	9.121	0.078	0.078	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.010	0.003	12.013	0.083	0.083	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.013	0.013	14.509	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.001	15.937	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.023	0.019	18.671	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.823	-0.917	20.484	-0.232	-0.232	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.874	-0.928	21.410	-0.169	-0.169	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.794	0.893	22.175	0.139	0.139	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.045	-0.014	21.504	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.021	24.380	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.867	0.916	22.858	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.045	-0.047	28.958	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.018	-0.001	32.500	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.872	-0.944	35.071	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.695	-0.827	28.629	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.031	-0.016	31.034	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.063	-0.031	32.054	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.946	-0.968	32.739	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.031	-0.009	27.586	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	-0.002	30.368	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.807	0.887	32.493	0.054	0.054	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.898	-0.925	27.456	-0.127	-0.127	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.053	-0.029	27.136	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.010	0.018	30.248	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.040	-0.017	33.053	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.035	-0.021	35.475	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.002	-0.002	31.444	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.044	-0.018	28.518	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.013	0.003	29.655	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.820	0.874	23.812	0.139	0.139	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.021	-0.003	26.816	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.060	-0.012	22.727	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.019	-0.017	25.154	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.032	0.018	21.775	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.013	0.019	23.389	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.061	-0.034	26.202	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.061	0.033	21.142	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.030	0.025	24.686	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.863	0.892	23.392	0.112	0.112	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.009	0.013	28.568	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.872	-0.902	31.031	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.028	0.016	31.500	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.822	0.907	33.319	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.008	0.009	29.440	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	-0.002	28.299	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.019	0.011	31.160	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.034	0.006	30.737	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.005	-0.038	33.976	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.012	0.013	33.754	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.905	0.913	36.785	0.051	0.051	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.002	-0.008	39.559	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.709	-0.833	38.972	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.806	-0.913	40.037	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.880	-0.898	39.108	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.041	0.015	33.528	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.813	0.891	37.303	0.040	0.040	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.951	0.985	39.370	0.045	0.045	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.771	0.847	36.236	0.049	0.049	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.078	0.033	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.915	-0.947	35.822	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.810	-0.892	38.023	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.032	0.000	31.351	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.844	0.913	31.605	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.799	-0.888	35.325	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.061	-0.038	35.845	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.003	32.402	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.834	0.910	33.984	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.795	0.878	36.560	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.072	-0.040	30.190	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.819	0.866	28.036	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.002	0.015	33.358	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.793	-0.865	30.897	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.024	-0.008	29.443	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.853	-0.928	23.725	0.050	0.050	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.042	-0.031	26.693	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.029	0.026	21.000	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.012	24.847	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.083	-0.041	26.884	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.005	0.014	21.782	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.001	-0.002	25.460	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.036	0.015	25.354	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.085	0.035	25.918	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.031	0.001	28.696	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.020	-0.001	24.756	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.827	0.922	29.230	0.156	0.156	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.036	0.025	29.779	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.018	-0.003	29.768	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.848	0.931	29.159	0.121	0.121	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.870	-0.932	27.665	-0.124	-0.124	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.065	-0.028	23.030	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.003	0.002	22.146	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.004	0.002	16.821	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.013	0.004	18.094	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.016	-0.011	12.438	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.011	0.000	15.570	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.835	-0.892	11.310	-0.157	-0.157	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.802	-0.893	14.480	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.060	-0.041	16.245	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.099	-0.052	17.899	0.021	0.021	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.063	-0.040	17.595	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.044	0.041	13.471	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.044	-0.029	9.482	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.003	0.012	13.175	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	-0.004	14.312	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.019	-0.020	17.062	0.023	0.023	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.016	0.002	19.871	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.067	0.031	22.472	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.021	-0.004	25.625	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.000	0.004	27.998	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.023	0.018	28.473	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.028	-0.032	31.354	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.010	-0.003	33.320	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.049	0.040	27.864	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.914	-0.962	31.222	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.008	-0.007	32.214	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.032	-0.024	33.127	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.848	0.938	31.145	0.060	0.060	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.823	-0.901	30.775	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.022	0.015	25.326	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.049	-0.029	24.838	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.006	-0.016	20.438	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.752	0.854	18.671	0.156	0.156	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.042	0.026	16.301	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.020	0.012	10.939	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.015	-0.015	10.694	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.006	0.003	12.706	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.027	-0.042	14.477	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.781	-0.892	17.012	-0.256	-0.256	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.927	0.963	18.589	0.148	0.148	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.808	-0.871	18.830	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.052	0.032	17.743	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.779	0.850	19.805	0.225	0.225	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.837	0.910	23.231	0.122	0.122	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.005	0.006	19.780	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.023	0.004	21.749	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.062	-0.044	25.257	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.788	-0.863	25.693	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.039	0.008	27.158	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.866	0.905	29.843	0.083	0.083	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.010	-0.008	31.824	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.046	0.036	29.111	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.023	-0.008	31.670	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.020	-0.004	33.655	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.021	-0.006	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.010	-0.004	31.277	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.042	0.038	33.121	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.019	-0.013	36.156	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.765	0.854	39.147	0.082	0.082	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.009	0.006	41.684	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.862	-0.903	37.463	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.839	-0.918	35.075	-0.109	-0.109	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.004	31.532	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.032	0.005	28.591	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.802	-0.900	25.528	-0.200	-0.200	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.004	-0.015	24.606	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.779	-0.871	22.439	-0.217	-0.217	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.053	0.034	20.560	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.022	-0.005	19.702	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.016	-0.010	18.504	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.831	-0.895	15.926	-0.515	-0.515	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.007	-0.002	14.815	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.005	0.001	14.652	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.001	-0.007	13.126	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.793	0.885	10.427	0.508	0.508	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.012	0.006	9.718	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.024	0.010	10.497	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.799	0.891	4.371	0.338	0.428	-0.001	-0.004	-0.085	0.000
200	A	200	LEU	0	-0.003	0.005	5.903	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.022	-0.006	6.089	0.035	0.035	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.844	-0.913	7.091	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.807	-0.855	2.063	-9.256	-8.847	7.951	-4.093	-4.267	-0.038
204	A	204	LEU	0	-0.002	-0.004	2.461	-4.915	-3.403	3.801	-1.776	-3.537	-0.024
205	A	205	LYS	1	0.886	0.946	4.304	0.440	0.600	-0.001	-0.011	-0.148	0.000
206	A	206	ASP	-1	-0.902	-0.953	3.993	-1.021	-0.789	0.002	-0.040	-0.193	0.000
207	A	207	TYR	0	-0.046	-0.047	3.293	-0.678	0.206	0.222	-0.174	-0.932	0.001
208	A	208	ILE	0	-0.017	-0.007	6.657	0.118	0.118	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.887	0.950	9.266	0.031	0.031	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.832	-0.911	12.488	-0.093	-0.093	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.007	0.004	12.053	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.834	-0.898	15.511	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.033	0.013	14.848	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.021	0.007	18.770	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.054	0.033	22.427	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.007	-0.025	20.319	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.012	0.013	23.432	0.015	0.015	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.007	-0.004	24.220	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.083	-0.064	26.321	0.014	0.014	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.021	0.000	28.733	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.793	0.867	26.618	0.170	0.170	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.013	-0.003	27.905	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.805	-0.895	27.425	-0.154	-0.154	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.016	-0.007	23.929	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.012	-0.021	21.922	0.015	0.015	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.011	0.003	21.733	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.002	-0.001	16.592	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.011	0.001	20.818	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.895	21.535	-0.121	-0.121	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.029	-0.037	16.572	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.785	0.876	17.899	0.139	0.139	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.040	0.000	11.115	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.048	-0.012	14.303	0.040	0.040	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.033	0.005	9.501	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.746	0.853	8.780	0.177	0.177	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.013	0.007	10.981	0.063	0.063	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.972	0.989	10.123	-0.245	-0.245	0.000	0.000	0.000	0.000

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