FMO DATABASE

FMODB ID: MVQRZ

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	OptH
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	-2051256.125552
FMO2-HF: Nuclear repulsion	1978070.613334
FMO2-HF: Total energy	-73185.512218
FMO2-MP2: Total energy	-73404.286266

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.
-7.934	-3.049	12.507	-7.827	-9.565	-0.054

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 : -0.088 / q_NPA : -0.027

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	-0.030	-0.046	3.828	2.053	3.800	-0.009	-0.847	-0.891	0.003
4	A	4	SER	0	-0.032	-0.004	6.280	-0.124	-0.124	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.022	0.014	8.734	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.005	-0.005	11.218	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.022	-0.001	13.639	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.004	-0.002	17.036	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.054	-0.025	20.667	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.062	0.018	22.247	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.014	-0.001	25.479	0.008	0.008	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.022	-0.002	31.465	0.001	0.001	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.006	0.008	26.689	0.000	0.000	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.913	0.955	24.617	0.073	0.073	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.023	0.005	21.787	0.000	0.000	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.003	-0.009	22.462	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.014	0.016	25.177	0.008	0.008	0.000	0.000	0.000	0.000
18	A	25	GLN	0	-0.009	-0.019	24.241	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.032	0.017	22.347	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.025	0.013	22.611	0.000	0.000	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.013	0.002	23.108	0.007	0.007	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.938	0.979	14.364	0.011	0.011	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.008	0.011	21.318	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.024	-0.012	19.863	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.013	0.005	17.269	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.880	-0.943	16.654	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	34	TRP	0	-0.030	-0.030	15.327	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.044	-0.016	13.816	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.044	0.009	12.116	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.072	-0.028	10.923	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.032	-0.014	9.285	0.038	0.038	0.000	0.000	0.000	0.000
32	A	39	PHE	0	0.004	-0.006	7.446	0.037	0.037	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.963	0.981	7.076	-0.384	-0.384	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.863	-0.935	2.148	-0.589	1.905	3.473	-2.347	-3.620	-0.019
35	A	42	ALA	0	-0.050	-0.021	2.740	-9.144	-5.861	0.753	-2.139	-1.897	-0.025
36	A	43	ALA	0	-0.041	-0.011	3.753	-0.381	0.140	0.007	-0.144	-0.384	0.000
37	A	44	GLU	-1	-0.775	-0.878	4.384	-0.179	-0.074	-0.001	-0.013	-0.091	0.000
38	A	45	VAL	0	0.007	0.017	8.127	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.004	0.010	10.692	0.067	0.067	0.000	0.000	0.000	0.000
40	A	47	VAL	0	0.010	-0.004	14.289	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	48	ALA	0	-0.026	-0.007	17.244	0.020	0.020	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.004	-0.012	20.904	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.026	-0.004	23.629	0.004	0.004	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.061	0.025	27.385	0.000	0.000	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.006	0.008	29.121	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.076	-0.031	26.611	0.003	0.003	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.915	-0.968	26.257	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	55	PRO	0	-0.022	-0.003	20.815	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	56	PRO	0	-0.010	0.003	20.086	0.008	0.008	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.945	0.958	20.000	0.065	0.065	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.004	-0.001	17.720	0.004	0.004	0.000	0.000	0.000	0.000
52	A	59	LEU	0	0.000	0.014	15.259	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.009	0.006	11.054	0.010	0.010	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.026	-0.023	11.072	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	62	VAL	0	0.004	0.020	13.092	0.042	0.042	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.010	-0.007	15.400	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.035	0.009	18.427	0.014	0.014	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.922	-0.946	21.568	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	66	GLY	0	-0.010	-0.014	24.474	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.058	-0.034	25.145	0.008	0.008	0.000	0.000	0.000	0.000
61	A	68	ALA	0	0.015	0.002	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.061	0.033	29.270	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.901	0.935	20.325	0.145	0.145	0.000	0.000	0.000	0.000
64	A	71	GLN	0	0.069	0.030	24.360	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.016	0.010	25.135	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	SER	0	0.000	-0.011	22.812	0.000	0.000	0.000	0.000	0.000	0.000
67	A	74	VAL	0	-0.007	0.002	19.911	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.022	-0.003	20.647	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.903	0.949	22.348	0.081	0.081	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.003	-0.003	17.286	0.003	0.003	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.009	-0.005	17.500	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-1.010	-0.999	18.320	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.011	-0.002	17.173	0.012	0.012	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.026	0.009	13.968	0.005	0.005	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.027	-0.027	11.544	0.055	0.055	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.030	0.003	7.245	0.067	0.067	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.000	0.010	10.820	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.021	-0.003	10.213	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.002	0.003	11.336	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.003	-0.001	8.758	0.004	0.004	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.006	0.024	12.838	0.010	0.010	0.000	0.000	0.000	0.000
82	A	89	HIS	0	0.059	0.007	14.287	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	90	ASP	-1	-0.828	-0.898	16.374	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.049	0.003	18.336	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	ALA	0	-0.056	-0.029	19.375	0.011	0.011	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.892	0.964	18.038	0.134	0.134	0.000	0.000	0.000	0.000
87	A	94	PRO	0	0.055	0.035	16.832	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	95	PHE	0	-0.015	0.006	15.521	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.010	0.002	11.832	0.012	0.012	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.014	-0.044	11.590	0.008	0.008	0.000	0.000	0.000	0.000
91	A	98	ARG	1	1.006	0.972	1.609	0.559	-2.706	8.284	-2.337	-2.682	-0.013
92	A	99	GLY	0	-0.013	-0.003	7.744	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.001	0.014	10.200	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.031	0.012	7.085	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.016	0.013	6.427	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.887	0.945	7.831	0.020	0.020	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.033	-0.014	11.483	0.002	0.002	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.007	-0.012	6.194	0.041	0.041	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.853	-0.914	9.693	-0.221	-0.221	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.040	0.012	10.687	0.056	0.056	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.032	0.000	12.803	0.044	0.044	0.000	0.000	0.000	0.000
102	A	109	GLN	0	-0.024	-0.019	7.625	0.150	0.150	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.840	0.927	13.250	0.255	0.255	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.038	-0.037	16.234	0.036	0.036	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.040	0.015	17.078	0.027	0.027	0.000	0.000	0.000	0.000
106	A	113	ALA	0	-0.005	-0.018	18.386	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.028	0.006	15.706	0.016	0.016	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.033	0.006	17.128	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.007	0.030	16.128	0.019	0.019	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.009	-0.008	18.423	0.008	0.008	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.007	0.008	21.159	0.005	0.005	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.011	0.000	23.770	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.019	0.013	27.316	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	PRO	0	-0.036	-0.009	28.715	0.003	0.003	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.861	-0.917	30.802	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	123	THR	0	-0.050	-0.050	34.329	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.021	0.026	33.755	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.025	-0.015	37.024	0.001	0.001	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.021	-0.011	39.606	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	127	PRO	0	0.001	-0.052	40.859	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.954	-0.969	44.106	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.012	-0.006	46.781	0.001	0.001	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-1.015	-0.897	46.889	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	131	ALA	0	-0.195	-0.129	45.341	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	TYR	0	0.038	-0.079	43.426	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.240	0.172	45.746	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.951	0.990	41.627	0.028	0.028	0.000	0.000	0.000	0.000
128	A	135	VAL	0	-0.008	0.000	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.052	-0.025	37.372	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	PRO	0	0.043	0.007	37.675	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.958	0.985	32.139	0.018	0.018	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.881	-0.947	32.634	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.051	-0.018	32.464	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.022	-0.006	31.362	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.843	0.917	25.899	0.051	0.051	0.000	0.000	0.000	0.000
136	A	143	LEU	0	0.006	0.012	25.417	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	144	VAL	0	0.033	0.018	22.519	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	145	GLN	0	-0.042	-0.030	19.012	0.000	0.000	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.059	-0.027	16.810	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.026	-0.005	11.774	0.027	0.027	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.044	-0.039	14.933	0.015	0.015	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.026	0.017	14.097	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.008	-0.006	14.804	0.043	0.043	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.041	0.049	15.307	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	152	THR	0	-0.027	-0.051	14.013	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.003	-0.010	16.898	0.010	0.010	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.020	0.033	19.933	0.009	0.009	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.022	0.017	18.691	0.009	0.009	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.876	0.927	17.492	0.080	0.080	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.915	-0.950	22.606	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	158	ALA	0	-0.008	-0.004	24.354	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	HIS	0	-0.026	-0.037	22.907	0.015	0.015	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.056	-0.018	26.190	0.007	0.007	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.012	-0.027	28.461	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.027	0.010	29.043	0.004	0.004	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.954	0.979	26.205	0.070	0.070	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.909	0.953	31.821	0.052	0.052	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.887	0.955	34.164	0.048	0.048	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.023	0.032	34.787	0.002	0.002	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.048	-0.007	31.076	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.934	-0.971	31.120	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.001	-0.002	28.533	0.004	0.004	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.046	-0.016	28.041	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	171	ASP	-1	-0.848	-0.915	22.939	-0.118	-0.118	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.735	-0.881	20.915	-0.147	-0.147	0.000	0.000	0.000	0.000
166	A	173	ALA	0	0.023	0.012	22.219	0.005	0.005	0.000	0.000	0.000	0.000
167	A	174	GLN	0	-0.038	-0.056	23.477	0.014	0.014	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.033	-0.006	25.231	0.008	0.008	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.007	-0.003	22.044	0.006	0.006	0.000	0.000	0.000	0.000
170	A	177	GLN	0	0.019	0.012	25.536	0.005	0.005	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.043	-0.017	28.077	0.006	0.006	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.055	-0.028	26.268	0.006	0.006	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.029	0.001	30.039	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.073	-0.049	21.367	0.007	0.007	0.000	0.000	0.000	0.000
175	A	182	PRO	0	-0.029	-0.005	24.569	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	VAL	0	0.019	-0.004	21.399	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.003	0.011	19.523	0.011	0.011	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.021	-0.018	20.456	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.008	-0.003	15.355	0.004	0.004	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.928	-0.962	17.401	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.033	0.003	17.062	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.809	-0.903	14.841	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.005	0.007	18.641	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	191	THR	0	0.042	0.013	16.883	0.002	0.002	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.016	0.019	16.613	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	193	PHE	0	-0.025	-0.009	18.440	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.925	0.955	21.402	0.083	0.083	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.025	0.006	22.861	0.008	0.008	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.105	-0.055	25.357	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	197	HIS	0	0.020	0.007	28.544	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.037	0.001	30.503	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	GLN	0	0.021	-0.006	31.737	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.768	-0.869	27.066	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.024	-0.011	26.793	0.000	0.000	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.025	0.015	27.550	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.003	0.005	26.074	0.005	0.005	0.000	0.000	0.000	0.000
197	A	204	ALA	0	-0.029	-0.025	23.437	0.004	0.004	0.000	0.000	0.000	0.000
198	A	205	GLU	-1	-0.867	-0.958	23.706	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.104	-0.038	25.845	0.007	0.007	0.000	0.000	0.000	0.000
200	A	207	LEU	0	-0.007	-0.007	19.575	0.007	0.007	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.005	0.010	20.613	0.009	0.009	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.901	0.957	21.146	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.023	0.009	18.236	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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