FMO DATABASE

FMODB ID: 2LK9R

Calculation Name: 1RXM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RXM

Chain ID: A

ChEMBL ID:

UniProt ID: O29912

Base Structure: X-ray

Registration Date: 2023-09-26

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3069646.404029
FMO2-HF: Nuclear repulsion	2974188.183228
FMO2-HF: Total energy	-95458.220801
FMO2-MP2: Total energy	-95737.074834

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.
-25.054	-19.63	16.868	-9.531	-12.761	-0.088

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 : -0.075 / q_NPA : -0.038

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	ASH	0	-0.077	-0.070	2.413	-1.233	1.429	0.523	-0.924	-2.261	-0.001
4	A	4	VAL	0	0.014	0.025	4.429	0.320	0.487	0.000	-0.035	-0.132	0.000
5	A	5	ILE	0	0.001	0.000	8.101	0.076	0.076	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.021	0.026	10.562	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.059	0.029	14.090	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.044	0.009	17.324	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.946	-0.987	18.782	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.030	0.038	16.923	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.029	0.007	14.291	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.803	0.873	17.733	0.117	0.117	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.031	-0.014	20.934	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.026	0.007	17.354	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.012	0.008	18.169	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.963	0.997	20.586	0.075	0.075	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.003	0.002	23.452	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.020	0.005	19.214	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.016	0.000	22.237	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.061	-0.007	24.489	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.085	-0.040	26.498	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.049	-0.036	22.737	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.009	-0.016	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.904	-0.959	19.872	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.028	-0.032	18.414	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.853	0.940	15.644	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.022	-0.001	12.775	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.019	-0.040	12.343	0.087	0.087	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.022	0.009	8.790	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.032	0.010	10.085	0.067	0.067	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.835	-0.926	11.291	-0.573	-0.573	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.913	0.945	12.436	0.133	0.133	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.010	0.009	13.819	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	0.018	12.540	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.022	-0.002	14.638	0.047	0.047	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.024	-0.026	16.033	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.800	0.886	18.539	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.030	0.000	21.655	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.033	0.015	24.088	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.679	-0.828	27.510	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.045	-0.036	28.975	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.000	0.016	31.177	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.104	-0.047	32.597	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.020	-0.002	33.506	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.006	-0.001	31.772	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.035	-0.014	26.131	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.018	0.019	24.043	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.039	-0.034	23.068	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.009	-0.010	19.465	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.838	-0.906	19.335	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.016	-0.006	15.965	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	0.019	16.504	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.900	0.939	13.504	0.429	0.429	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.937	-0.960	15.205	-0.268	-0.268	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.082	-0.058	17.671	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.085	-0.046	12.187	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.838	-0.897	13.682	-0.196	-0.196	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.039	-0.028	8.605	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.026	-0.039	9.172	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.021	0.000	5.660	0.179	0.179	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.014	-0.008	4.414	-0.878	-0.718	-0.001	-0.071	-0.088	0.000
62	A	62	ASP	-1	-0.852	-0.912	1.858	-19.939	-21.326	13.062	-6.548	-5.128	-0.070
63	A	63	GLU	-1	-0.991	-1.001	4.118	1.218	1.421	-0.001	-0.018	-0.184	0.000
64	A	64	GLU	-1	-0.874	-0.919	6.388	-0.124	-0.124	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.832	0.921	6.008	-0.912	-0.912	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.009	-0.022	8.267	-0.272	-0.272	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.030	-0.007	8.187	0.138	0.138	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.053	0.018	11.230	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.002	-0.001	12.868	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.730	-0.846	15.389	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.013	-0.015	17.944	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.795	-0.866	19.964	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.810	0.888	19.404	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.002	-0.001	15.052	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.006	0.006	18.508	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.877	-0.922	21.682	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.020	0.011	16.526	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.025	-0.024	18.912	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.810	0.896	19.829	0.047	0.047	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.039	-0.018	20.504	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.013	0.030	15.987	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.008	-0.007	19.929	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.024	-0.004	20.700	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.937	0.957	21.551	0.073	0.073	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.879	-0.922	18.069	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.003	0.004	14.520	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.018	-0.031	12.427	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.820	-0.891	6.314	-0.567	-0.567	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.040	-0.005	8.437	0.087	0.087	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.016	-0.020	3.031	-0.994	-0.247	0.148	-0.164	-0.731	0.000
91	A	91	VAL	0	0.011	-0.003	4.184	0.168	0.508	-0.001	-0.050	-0.289	0.000
92	A	92	GLU	-1	-0.835	-0.884	2.265	-3.577	-1.309	3.129	-1.889	-3.507	-0.016
93	A	93	ASP	-1	-0.817	-0.886	3.379	0.687	0.951	0.009	0.168	-0.441	-0.001
94	A	94	GLU	-1	-0.854	-0.937	6.125	0.804	0.804	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.063	-0.047	7.873	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.081	-0.041	9.269	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.011	0.011	8.452	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.805	0.870	5.554	0.269	0.269	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.021	-0.012	8.839	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.851	0.909	6.250	0.469	0.469	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.068	0.040	11.459	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.047	0.039	14.640	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.074	-0.045	15.810	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.026	-0.010	16.118	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.809	-0.905	9.226	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.029	-0.006	12.914	0.037	0.037	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.887	0.933	9.848	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.028	-0.011	12.481	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.016	0.023	12.969	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.021	-0.011	8.584	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.046	-0.028	13.179	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.791	-0.871	14.391	0.246	0.246	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.059	0.023	13.020	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.161	-0.101	15.974	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.024	-0.026	18.635	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.022	0.043	17.263	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.900	0.945	20.928	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.909	0.946	22.101	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.763	-0.841	18.889	0.026	0.026	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.024	0.023	22.993	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.961	0.959	24.686	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.018	0.006	23.002	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.006	0.008	27.179	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.917	-0.951	30.719	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.066	-0.043	33.248	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.940	-0.954	35.832	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.062	-0.046	37.626	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.011	0.001	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.012	0.021	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.861	0.908	36.517	0.046	0.046	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.015	-0.015	39.615	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.013	0.032	35.794	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.009	0.001	37.545	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.709	-0.860	36.568	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.021	-0.010	33.470	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.009	0.002	35.482	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.856	-0.918	37.231	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.035	0.012	36.621	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.833	0.904	33.368	0.054	0.054	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.807	0.892	38.355	0.041	0.041	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.011	0.014	41.769	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.008	-0.005	39.108	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.005	0.002	41.032	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.013	-0.009	42.637	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.029	0.003	44.785	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.867	-0.935	42.878	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.797	0.905	44.091	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.055	-0.012	48.133	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.009	-0.001	48.247	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.783	-0.861	45.271	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.004	-0.006	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.013	0.006	43.124	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.076	-0.041	45.258	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.001	0.008	39.208	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.832	0.857	45.108	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.006	-0.012	45.818	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.748	-0.838	47.939	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.842	0.895	49.974	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.933	-0.940	52.124	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.003	-0.008	48.851	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.038	-0.022	42.045	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.829	0.875	46.800	0.022	0.022	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.007	0.024	42.134	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.819	-0.850	46.468	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.060	0.021	48.012	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.833	0.898	49.916	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.087	0.056	52.758	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.954	-0.982	54.662	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.090	-0.047	57.734	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.934	-0.957	55.255	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.014	-0.014	53.961	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.005	0.013	49.335	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.016	-0.026	50.443	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.005	0.007	43.922	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.019	-0.040	48.444	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	MET	0	0.008	0.031	43.998	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.017	-0.018	48.010	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.926	-0.983	46.691	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.055	-0.030	46.683	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.881	-0.915	46.494	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.092	-0.022	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.012	-0.001	37.564	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.838	-0.907	38.372	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.006	-0.003	41.563	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.020	0.011	43.009	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.040	0.028	45.169	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.009	0.005	45.955	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.893	-0.963	46.943	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.077	-0.026	44.937	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.851	0.898	46.842	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.012	0.014	43.249	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.007	0.014	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.002	0.006	39.648	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.022	0.016	39.213	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.033	-0.004	39.942	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.851	-0.924	38.731	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.053	-0.041	33.286	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.035	0.024	34.940	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.822	0.907	35.877	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.817	-0.902	31.520	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.017	0.010	31.278	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	CYS	0	0.003	-0.006	31.160	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.733	0.868	31.040	0.034	0.034	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.072	-0.034	25.633	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.048	0.042	28.216	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.045	-0.036	30.894	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.028	-0.031	33.352	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.053	-0.015	33.783	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.810	-0.893	29.482	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.013	0.009	31.337	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.021	-0.007	31.793	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.013	0.006	33.368	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.030	34.611	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.002	0.009	33.543	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.008	-0.004	37.880	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.105	0.035	40.925	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.035	-0.027	43.120	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.046	-0.022	44.842	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.007	0.008	39.643	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.002	-0.008	36.283	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.033	0.007	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.837	0.896	30.581	0.045	0.045	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.004	-0.006	33.051	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.003	-0.017	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.043	0.014	28.723	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.947	-0.961	27.098	-0.089	-0.089	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.029	-0.022	25.229	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.021	-0.014	22.028	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.023	0.007	24.408	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.003	0.008	26.279	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.805	0.904	18.724	0.180	0.180	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.001	0.006	20.915	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.906	0.970	22.350	0.098	0.098	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.032	-0.021	23.461	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.831	-0.904	25.526	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.012	-0.006	27.464	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.032	-0.015	30.109	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.046	-0.012	32.327	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.034	0.019	35.142	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.016	-0.011	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.793	0.856	41.303	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.029	-0.027	44.130	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.776	-0.867	47.049	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.019	-0.022	50.733	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.979	-0.975	53.058	-0.006	-0.006	0.000	0.000	0.000	0.000

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