FMO DATABASE

FMODB ID: 721YK

Calculation Name: 2PX7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PX7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLX2

Base Structure: X-ray

Registration Date: 2023-09-20

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2053377.917112
FMO2-HF: Nuclear repulsion	1980191.286732
FMO2-HF: Total energy	-73186.63038
FMO2-MP2: Total energy	-73405.373079

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.
-6.711	0.786	3.356	-4.33	-6.522	-0.025

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 : -0.008 / q_NPA : 0.002

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	VAL	0	-0.047	-0.046	3.662	-0.829	1.355	-0.006	-1.214	-0.963	0.003
4	A	4	SER	0	-0.046	-0.031	5.791	0.324	0.324	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.020	0.008	8.733	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.004	-0.002	11.254	0.176	0.176	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.029	-0.001	13.845	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.003	-0.002	17.065	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.048	-0.022	20.620	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.059	0.018	22.271	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.008	0.001	25.502	0.023	0.023	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.057	0.028	31.470	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	PRO	0	-0.025	-0.021	26.716	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.893	0.939	25.015	0.204	0.204	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.025	0.009	21.922	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.004	-0.013	22.555	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.012	0.016	25.436	0.019	0.019	0.000	0.000	0.000	0.000
18	A	25	GLN	0	0.002	-0.016	24.438	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.009	0.005	22.750	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.029	0.014	22.966	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.029	-0.004	23.399	0.011	0.011	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.914	0.966	14.371	0.057	0.057	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.041	-0.042	21.687	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.035	-0.019	20.302	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.010	0.008	17.309	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.803	-0.873	16.876	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	34	TRP	0	-0.016	-0.022	15.757	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.058	-0.026	14.313	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.029	0.002	12.454	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.047	-0.014	11.077	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.020	-0.009	9.675	0.021	0.021	0.000	0.000	0.000	0.000
32	A	39	PHE	0	0.003	-0.005	7.731	-0.132	-0.132	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.933	0.969	6.894	-0.511	-0.511	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.858	-0.915	2.214	-0.678	0.396	1.897	-0.748	-2.223	-0.004
35	A	42	ALA	0	-0.049	-0.019	2.805	-8.354	-5.372	0.613	-1.948	-1.646	-0.022
36	A	43	ALA	0	-0.031	-0.007	3.183	0.177	0.696	0.017	-0.123	-0.414	0.000
37	A	44	GLU	-1	-0.732	-0.801	4.404	-0.035	0.087	0.000	-0.017	-0.105	0.000
38	A	45	VAL	0	0.007	0.014	8.147	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.004	0.012	10.712	0.191	0.191	0.000	0.000	0.000	0.000
40	A	47	VAL	0	0.008	-0.007	14.311	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	48	ALA	0	-0.028	-0.005	17.264	0.045	0.045	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.002	-0.010	20.925	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.021	-0.001	23.646	0.002	0.002	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.045	0.018	27.402	0.007	0.007	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.019	0.005	29.136	0.007	0.007	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.078	-0.031	26.618	0.012	0.012	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.828	-0.918	26.264	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	55	PRO	0	0.000	0.007	20.753	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	56	PRO	0	-0.003	0.003	20.211	0.025	0.025	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.819	0.890	19.993	0.044	0.044	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.013	0.005	17.700	0.006	0.006	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.002	0.017	15.248	0.031	0.031	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.012	0.005	11.041	0.029	0.029	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.029	-0.024	11.071	-0.168	-0.168	0.000	0.000	0.000	0.000
55	A	62	VAL	0	0.001	0.017	13.094	0.098	0.098	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.016	-0.006	15.407	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.019	0.013	18.796	0.025	0.025	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.859	-0.929	21.584	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	66	GLY	0	-0.003	-0.003	24.499	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.053	-0.031	25.169	0.023	0.023	0.000	0.000	0.000	0.000
61	A	68	ALA	0	0.012	0.000	28.214	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.047	0.030	29.303	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.871	0.910	20.450	0.448	0.448	0.000	0.000	0.000	0.000
64	A	71	GLN	0	0.072	0.024	24.396	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.023	0.011	25.173	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.005	-0.012	22.908	0.001	0.001	0.000	0.000	0.000	0.000
67	A	74	VAL	0	-0.012	-0.005	19.747	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.013	0.003	20.653	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.867	0.923	22.208	0.227	0.227	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.009	-0.008	17.331	0.000	0.000	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.010	-0.007	17.024	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-1.004	-0.996	17.943	-0.312	-0.312	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.013	-0.003	17.153	0.019	0.019	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.033	0.005	13.662	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.032	-0.060	10.945	0.046	0.046	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.026	-0.001	6.339	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	84	PRO	0	-0.004	0.001	9.899	0.057	0.057	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.028	-0.004	10.004	0.068	0.068	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.013	0.005	10.783	-0.133	-0.133	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.009	0.003	9.049	0.067	0.067	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.006	0.020	13.119	0.039	0.039	0.000	0.000	0.000	0.000
82	A	89	HIS	0	0.066	0.010	14.456	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	90	ASP	-1	-0.806	-0.886	16.571	-0.362	-0.362	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.057	0.011	18.602	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	ALA	0	-0.049	-0.026	19.683	0.029	0.029	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.885	0.984	18.529	0.419	0.419	0.000	0.000	0.000	0.000
87	A	94	PRO	0	0.053	0.033	17.288	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	95	PHE	0	-0.004	0.007	15.921	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.014	0.003	12.743	0.011	0.011	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.025	-0.038	11.834	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.856	0.877	2.924	2.146	2.762	0.835	-0.280	-1.171	-0.002
92	A	99	GLY	0	0.006	0.005	7.919	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.000	0.007	10.289	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.018	0.008	7.219	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.009	0.008	6.507	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.805	0.910	8.067	0.493	0.493	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.030	-0.015	11.763	0.048	0.048	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.004	-0.010	6.313	0.059	0.059	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.841	-0.899	9.755	-0.717	-0.717	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.060	0.025	10.902	0.117	0.117	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.034	0.010	13.013	0.103	0.103	0.000	0.000	0.000	0.000
102	A	109	GLN	0	-0.029	-0.020	7.807	0.279	0.279	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.816	0.905	13.399	0.753	0.753	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.035	-0.047	16.372	0.084	0.084	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.034	0.018	17.265	0.074	0.074	0.000	0.000	0.000	0.000
106	A	113	ALA	0	-0.009	-0.020	18.580	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.023	0.010	15.981	0.049	0.049	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.029	0.004	17.412	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.011	0.031	16.484	0.045	0.045	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.011	-0.011	18.741	0.034	0.034	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.008	0.011	21.394	0.002	0.002	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.011	-0.003	24.032	0.006	0.006	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.025	0.017	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	121	PRO	0	-0.048	-0.010	28.847	0.008	0.008	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.860	-0.918	31.040	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	123	THR	0	-0.049	-0.049	34.588	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.021	0.026	34.125	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.050	-0.021	37.335	0.004	0.004	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.009	-0.004	39.969	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.007	-0.034	41.301	0.005	0.005	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.936	-0.964	44.491	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.013	0.000	47.222	0.004	0.004	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-1.036	-0.985	47.302	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	131	ALA	0	-0.029	-0.038	45.522	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	132	TYR	0	0.021	-0.031	43.380	0.002	0.002	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.094	0.084	46.106	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.967	0.994	41.938	0.119	0.119	0.000	0.000	0.000	0.000
128	A	135	VAL	0	-0.013	0.000	40.921	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.046	-0.024	37.779	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	PRO	0	0.041	0.007	38.009	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.952	0.984	32.294	0.129	0.129	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.853	-0.936	32.887	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.056	-0.012	32.679	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.016	-0.003	31.662	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.831	0.896	26.194	0.228	0.228	0.000	0.000	0.000	0.000
136	A	143	LEU	0	0.007	0.013	25.676	0.005	0.005	0.000	0.000	0.000	0.000
137	A	144	VAL	0	0.043	0.025	22.801	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	145	GLN	0	-0.056	-0.052	19.541	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.064	-0.029	17.580	0.014	0.014	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.044	0.004	12.209	0.057	0.057	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.053	-0.054	15.261	0.019	0.019	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.027	0.014	14.376	-0.074	-0.074	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.018	-0.007	15.086	0.122	0.122	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.036	0.049	14.856	-0.124	-0.124	0.000	0.000	0.000	0.000
145	A	152	THR	0	-0.029	-0.044	13.316	0.070	0.070	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.007	-0.016	16.187	0.072	0.072	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.013	0.030	19.116	0.053	0.053	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.021	0.015	18.361	0.048	0.048	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.878	0.931	16.374	0.585	0.585	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.894	-0.944	22.015	-0.271	-0.271	0.000	0.000	0.000	0.000
151	A	158	ALA	0	-0.015	-0.002	23.882	0.032	0.032	0.000	0.000	0.000	0.000
152	A	159	HIS	0	-0.010	-0.026	22.883	0.057	0.057	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.036	-0.010	25.822	0.030	0.030	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.038	-0.037	27.944	0.036	0.036	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.028	0.010	28.708	0.019	0.019	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.946	0.972	25.696	0.288	0.288	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.917	0.960	30.615	0.235	0.235	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.897	0.962	33.777	0.194	0.194	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.017	0.028	34.526	0.009	0.009	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.056	-0.010	30.927	0.005	0.005	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.899	-0.956	31.175	-0.228	-0.228	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.006	-0.004	28.804	0.012	0.012	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.012	0.000	27.649	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	171	ASP	-1	-0.857	-0.913	23.205	-0.400	-0.400	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.728	-0.865	21.193	-0.481	-0.481	0.000	0.000	0.000	0.000
166	A	173	ALA	0	0.030	0.015	22.446	0.005	0.005	0.000	0.000	0.000	0.000
167	A	174	GLN	0	-0.042	-0.051	23.747	0.038	0.038	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.036	-0.009	25.118	0.022	0.022	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.000	-0.004	22.228	0.013	0.013	0.000	0.000	0.000	0.000
170	A	177	GLN	0	0.012	0.011	25.658	0.011	0.011	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.042	-0.014	28.366	0.020	0.020	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.060	-0.026	25.629	0.018	0.018	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.029	-0.003	29.724	0.013	0.013	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.071	-0.056	21.546	0.014	0.014	0.000	0.000	0.000	0.000
175	A	182	PRO	0	-0.025	-0.004	24.862	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	VAL	0	0.012	-0.007	21.700	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.001	0.015	19.771	0.035	0.035	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.022	-0.018	20.753	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.008	-0.006	15.667	0.007	0.007	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.872	-0.935	17.228	-0.346	-0.346	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.038	-0.002	17.269	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.757	-0.871	14.815	-0.437	-0.437	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.004	0.009	18.878	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	191	THR	0	0.033	0.010	17.129	0.015	0.015	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.017	0.016	16.979	0.004	0.004	0.000	0.000	0.000	0.000
186	A	193	PHE	0	-0.023	-0.013	18.794	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.855	0.907	21.811	0.297	0.297	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.017	0.005	23.069	0.022	0.022	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.097	-0.052	25.800	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	197	HIS	0	0.013	0.003	29.007	0.014	0.014	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.026	-0.006	30.927	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	199	GLN	0	0.016	-0.003	32.132	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.730	-0.848	27.473	-0.163	-0.163	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.002	0.001	27.107	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.011	0.007	27.913	0.005	0.005	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.004	0.007	26.331	0.009	0.009	0.000	0.000	0.000	0.000
197	A	204	ALA	0	-0.027	-0.021	23.844	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	GLU	-1	-0.822	-0.933	24.016	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.075	-0.016	26.108	0.016	0.016	0.000	0.000	0.000	0.000
200	A	207	LEU	0	-0.004	-0.006	19.788	0.011	0.011	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.001	0.008	20.880	0.007	0.007	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.852	0.922	21.369	0.049	0.049	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.021	0.011	18.405	0.016	0.016	0.000	0.000	0.000	0.000

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