FMO DATABASE

FMODB ID: 828RY

Calculation Name: 1WR2-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2989353.263346
FMO2-HF: Nuclear repulsion	2895950.80124
FMO2-HF: Total energy	-93402.462106
FMO2-MP2: Total energy	-93675.257744

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.
-9.425	-1.328	12.911	-7.477	-13.531	-0.041

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 : 0.027 / q_NPA : 0.022

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	-0.845	-0.939	3.813	-1.080	1.176	-0.005	-0.998	-1.253	0.007
4	A	4	GLU	-1	-0.924	-0.978	5.538	0.300	0.300	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.000	0.000	4.790	0.212	0.293	0.000	-0.005	-0.076	0.000
6	A	6	VAL	0	0.056	0.028	2.560	-0.614	0.093	1.130	-0.482	-1.355	-0.002
7	A	7	ARG	1	0.909	0.970	5.240	0.132	0.179	0.000	-0.005	-0.042	0.000
8	A	8	VAL	0	-0.030	-0.013	8.674	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.012	-0.001	6.149	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.900	-0.959	8.022	1.307	1.307	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.973	-0.980	10.482	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.005	-0.003	12.964	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.020	0.004	10.225	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.921	0.977	14.367	-0.284	-0.284	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.082	-0.046	16.247	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.033	-0.014	17.803	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.777	0.870	17.581	-0.236	-0.236	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.010	0.000	15.737	0.034	0.034	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.002	0.010	15.849	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.003	0.014	11.506	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.044	-0.018	16.565	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.731	-0.894	17.663	0.024	0.024	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.032	-0.006	17.656	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.715	-0.824	14.486	0.161	0.161	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.030	0.011	13.304	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.842	0.890	13.187	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.033	-0.007	12.538	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.027	0.019	8.015	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.010	-0.019	9.199	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.990	0.993	11.236	0.076	0.076	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.082	-0.014	7.893	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.031	-0.051	2.528	-1.839	-0.688	0.528	-0.663	-1.016	-0.004
33	A	33	GLY	0	-0.035	-0.018	8.790	0.074	0.074	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.025	-0.001	11.674	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.006	0.004	14.143	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	0.009	15.798	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.017	-0.005	18.449	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.885	-0.947	21.093	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.872	-0.936	21.666	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.871	0.952	22.433	0.069	0.069	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	-0.004	21.280	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.012	0.017	24.302	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.906	0.949	23.103	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.002	0.002	28.609	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.027	0.002	32.227	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.873	-0.944	34.821	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.800	-0.899	28.528	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.037	-0.028	30.957	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.048	-0.027	31.951	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.921	-0.956	32.385	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.058	0.004	26.640	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.028	-0.006	30.653	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.900	0.950	32.910	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.969	-0.981	28.778	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.080	-0.041	27.304	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.007	0.018	30.377	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.058	-0.020	33.141	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.053	-0.039	34.882	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.032	0.016	31.301	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.048	-0.019	29.035	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.025	-0.004	29.869	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.894	0.943	24.360	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.007	0.009	26.884	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.049	-0.007	22.590	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.034	-0.011	24.476	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.014	0.017	21.613	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.019	0.023	23.024	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.052	-0.025	25.912	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.045	0.024	21.172	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.036	0.028	24.513	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.874	0.922	23.308	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.031	-0.015	28.469	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.869	-0.930	30.763	0.055	0.055	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.007	0.000	31.179	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.907	0.962	32.878	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.019	0.027	29.138	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	-0.003	28.273	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.052	-0.012	31.205	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.026	-0.004	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.011	-0.036	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.005	0.039	34.012	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.960	0.955	36.822	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.006	0.003	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.834	-0.926	39.238	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.885	-0.946	40.309	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.949	-0.990	39.247	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.036	0.010	33.996	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.958	0.975	37.211	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.946	1.000	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.803	0.868	36.309	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.053	0.029	31.017	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.929	-0.967	35.727	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.781	-0.871	38.033	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.055	-0.007	31.283	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.872	0.926	31.888	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.922	-0.953	34.958	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.094	-0.082	35.324	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.032	0.015	31.958	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.884	0.963	33.635	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.935	36.223	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.001	30.200	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.847	0.905	28.649	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.056	-0.023	32.992	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.814	-0.899	31.705	0.080	0.080	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.049	-0.018	29.104	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.908	-0.949	23.994	0.112	0.112	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.061	-0.041	26.695	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.028	0.009	20.801	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	0.001	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.080	-0.041	26.646	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.004	0.004	21.860	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.009	-0.001	25.685	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.024	0.010	25.398	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.084	0.033	25.682	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.013	0.013	28.498	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.005	0.000	24.631	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.982	0.997	29.081	0.049	0.049	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.034	0.042	29.649	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.053	0.015	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.909	0.963	28.863	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.887	-0.946	27.279	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.057	-0.014	22.706	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.001	-0.003	22.135	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.001	0.003	16.509	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.005	0.006	18.220	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.002	-0.005	12.365	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.014	-0.005	15.808	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.804	-0.911	11.987	0.404	0.404	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.862	-0.921	15.677	0.123	0.123	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.064	-0.042	16.685	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.037	-0.029	17.863	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.079	-0.054	17.577	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.048	0.050	13.653	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.037	-0.025	10.015	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.017	0.004	13.776	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	0.003	14.360	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.036	-0.033	16.681	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.030	0.004	19.936	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.067	0.034	22.448	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.049	-0.016	25.438	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.021	0.010	27.747	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.002	0.005	28.277	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.007	-0.015	31.004	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.007	-0.007	33.593	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.065	0.040	27.646	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.923	-0.969	31.069	0.050	0.050	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.043	-0.016	31.905	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.034	-0.032	33.026	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.861	0.958	30.788	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.835	-0.923	30.303	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.008	0.010	24.744	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.044	-0.025	24.670	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.004	-0.016	20.330	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.791	0.869	18.396	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.021	0.019	16.232	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.033	0.014	10.451	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.020	-0.015	10.836	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.017	0.002	12.646	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.031	-0.030	14.904	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.761	-0.877	17.272	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.911	0.953	19.041	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.833	-0.914	19.051	0.036	0.036	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.037	0.023	18.408	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.842	0.896	20.407	0.059	0.059	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.901	0.967	23.797	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.022	-0.001	19.738	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.007	0.017	21.991	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.047	-0.042	25.373	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.854	-0.911	26.349	0.028	0.028	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.048	0.010	26.967	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.973	0.960	29.757	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.037	-0.021	31.350	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.032	0.030	29.067	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.000	-0.021	31.714	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.043	-0.018	33.317	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.032	-0.007	27.445	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.015	0.007	31.467	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.054	0.039	33.391	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.005	0.001	36.137	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.758	0.863	39.239	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.028	0.002	41.703	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.916	-0.931	38.029	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.909	-0.957	35.222	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.060	-0.014	32.110	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.014	-0.011	28.428	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.837	-0.924	25.202	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.001	-0.018	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.894	-0.956	23.167	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.031	0.024	21.160	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.048	-0.020	19.874	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.029	-0.030	19.263	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.839	-0.905	16.268	-0.196	-0.196	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.016	-0.010	15.181	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.001	0.002	14.524	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.005	-0.002	13.758	0.025	0.025	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.840	0.918	10.736	0.269	0.269	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.007	0.006	9.646	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.036	0.027	10.168	0.076	0.076	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.806	0.905	4.015	-0.092	0.024	0.000	-0.006	-0.109	0.000
200	A	200	LEU	0	0.000	-0.001	5.665	0.175	0.175	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.006	-0.016	5.684	0.270	0.270	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.891	-0.951	6.839	0.565	0.565	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.812	-0.891	2.149	-2.810	-0.347	3.383	-2.640	-3.207	-0.018
204	A	204	LEU	0	-0.013	-0.024	2.366	-2.826	-1.282	4.687	-1.923	-4.308	-0.028
205	A	205	LYS	1	0.956	1.016	4.186	-0.626	-0.452	0.001	-0.010	-0.165	0.000
206	A	206	ASP	-1	-0.903	-0.951	4.801	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.061	-0.022	2.696	-0.660	-1.102	3.187	-0.745	-2.000	0.004
208	A	208	ILE	0	0.004	-0.005	7.717	-0.399	-0.399	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.927	0.981	10.144	-0.319	-0.319	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.922	-0.979	13.553	0.162	0.162	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.037	-0.015	11.527	0.049	0.049	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.887	-0.937	15.416	0.092	0.092	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.003	0.004	14.570	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.000	0.021	18.586	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.078	0.030	22.326	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.035	-0.001	20.025	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.037	-0.013	22.980	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.000	-0.018	23.809	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.116	-0.072	26.104	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.040	0.020	28.445	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.971	0.971	29.178	0.047	0.047	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.034	-0.010	27.735	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.864	-0.927	27.574	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.011	-0.006	23.682	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.018	-0.024	21.677	0.012	0.012	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.023	-0.008	21.332	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.003	0.002	16.234	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.031	-0.018	20.430	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.849	-0.915	21.516	0.050	0.050	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.067	-0.050	16.300	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.904	0.979	18.068	-0.159	-0.159	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.040	0.012	11.478	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.066	-0.021	14.814	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.040	-0.002	10.162	0.046	0.046	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.783	0.877	9.693	-0.746	-0.746	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.019	-0.002	12.182	0.066	0.066	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.898	0.946	13.285	-0.295	-0.295	0.000	0.000	0.000	0.000
238	A	238	NME	0	0.059	0.049	9.567	0.067	0.067	0.000	0.000	0.000	0.000

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