FMO DATABASE

FMODB ID: G5N71

Calculation Name: 1P32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P32

Chain ID: A

ChEMBL ID:

UniProt ID: Q07021

Base Structure: X-ray

Registration Date: 2023-09-21

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1909901.746984
FMO2-HF: Nuclear repulsion	1834737.287804
FMO2-HF: Total energy	-75164.45918
FMO2-MP2: Total energy	-75384.78194

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:74:MET)

Summations of interaction energy for fragment #1(A:74: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.
-14.637	-10.178	3.306	-2.849	-4.914	-0.008

Interaction energy analysis for fragmet #1(A:74:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / 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	76	THR	0	-0.084	-0.073	2.242	1.668	4.223	2.577	-1.725	-3.406	0.001
4	A	77	ASP	-1	-0.847	-0.931	4.291	-0.839	-0.703	0.000	-0.029	-0.107	0.000
5	A	78	GLY	0	0.006	0.005	6.813	0.048	0.048	0.000	0.000	0.000	0.000
6	A	79	ASP	-1	-0.752	-0.853	3.783	-8.098	-7.639	0.006	-0.218	-0.246	-0.001
7	A	80	LYS	1	0.837	0.910	7.091	1.660	1.660	0.000	0.000	0.000	0.000
8	A	81	ALA	0	0.012	0.012	10.030	0.207	0.207	0.000	0.000	0.000	0.000
9	A	82	PHE	0	0.012	0.015	8.453	0.169	0.169	0.000	0.000	0.000	0.000
10	A	83	VAL	0	0.015	-0.010	10.574	0.188	0.188	0.000	0.000	0.000	0.000
11	A	84	ASP	-1	-1.001	-0.991	12.876	-0.639	-0.639	0.000	0.000	0.000	0.000
12	A	85	PHE	0	0.014	0.007	14.775	0.087	0.087	0.000	0.000	0.000	0.000
13	A	86	LEU	0	0.063	0.031	13.167	0.077	0.077	0.000	0.000	0.000	0.000
14	A	87	SER	0	-0.108	-0.058	16.805	0.088	0.088	0.000	0.000	0.000	0.000
15	A	88	ASP	-1	-0.803	-0.894	18.927	-0.542	-0.542	0.000	0.000	0.000	0.000
16	A	89	GLU	-1	-0.874	-0.913	19.056	-0.536	-0.536	0.000	0.000	0.000	0.000
17	A	90	ILE	0	-0.008	0.002	18.090	0.058	0.058	0.000	0.000	0.000	0.000
18	A	91	LYS	1	0.720	0.845	22.235	0.661	0.661	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.917	-0.963	24.616	-0.348	-0.348	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.865	-0.937	23.713	-0.409	-0.409	0.000	0.000	0.000	0.000
21	A	94	ARG	1	0.753	0.832	23.657	0.556	0.556	0.000	0.000	0.000	0.000
22	A	95	LYS	1	0.866	0.932	28.139	0.380	0.380	0.000	0.000	0.000	0.000
23	A	96	ILE	0	0.066	0.036	28.718	0.032	0.032	0.000	0.000	0.000	0.000
24	A	97	GLN	0	0.046	0.037	30.329	0.045	0.045	0.000	0.000	0.000	0.000
25	A	98	LYS	1	0.939	0.989	31.925	0.317	0.317	0.000	0.000	0.000	0.000
26	A	99	HIS	0	-0.076	-0.066	33.697	0.023	0.023	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.950	0.982	34.487	0.265	0.265	0.000	0.000	0.000	0.000
28	A	101	THR	0	-0.080	-0.030	37.744	0.008	0.008	0.000	0.000	0.000	0.000
29	A	102	LEU	0	-0.005	-0.005	33.472	0.007	0.007	0.000	0.000	0.000	0.000
30	A	103	PRO	0	0.062	0.058	36.948	0.010	0.010	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.812	0.906	39.493	0.196	0.196	0.000	0.000	0.000	0.000
32	A	105	MET	0	0.045	0.041	41.627	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	106	SER	0	-0.104	-0.058	44.596	0.005	0.005	0.000	0.000	0.000	0.000
34	A	107	GLY	0	0.055	0.014	47.844	0.000	0.000	0.000	0.000	0.000	0.000
35	A	108	GLY	0	-0.093	-0.057	47.750	0.005	0.005	0.000	0.000	0.000	0.000
36	A	109	TRP	0	-0.001	0.007	43.433	0.001	0.001	0.000	0.000	0.000	0.000
37	A	110	GLU	-1	-0.970	-0.973	40.423	-0.156	-0.156	0.000	0.000	0.000	0.000
38	A	111	LEU	0	-0.016	-0.012	34.712	0.001	0.001	0.000	0.000	0.000	0.000
39	A	112	GLU	-1	-0.971	-0.985	36.258	-0.159	-0.159	0.000	0.000	0.000	0.000
40	A	113	LEU	0	-0.022	-0.017	29.994	0.005	0.005	0.000	0.000	0.000	0.000
41	A	114	ASN	0	-0.052	-0.033	28.688	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	115	GLY	0	-0.024	-0.001	26.038	0.001	0.001	0.000	0.000	0.000	0.000
43	A	116	THR	0	0.044	0.003	25.403	0.003	0.003	0.000	0.000	0.000	0.000
44	A	117	GLU	-1	-0.933	-0.950	28.170	-0.177	-0.177	0.000	0.000	0.000	0.000
45	A	118	ALA	0	0.019	0.009	31.345	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	119	LYS	1	0.872	0.918	34.254	0.181	0.181	0.000	0.000	0.000	0.000
47	A	120	LEU	0	0.016	0.027	37.689	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	121	VAL	0	-0.012	-0.009	40.765	0.011	0.011	0.000	0.000	0.000	0.000
49	A	122	ARG	1	0.936	0.969	43.380	0.109	0.109	0.000	0.000	0.000	0.000
50	A	123	LYS	1	0.921	0.965	47.032	0.108	0.108	0.000	0.000	0.000	0.000
51	A	124	VAL	0	0.031	0.020	50.169	0.000	0.000	0.000	0.000	0.000	0.000
52	A	125	ALA	0	-0.027	-0.020	53.845	0.001	0.001	0.000	0.000	0.000	0.000
53	A	126	GLY	0	-0.007	-0.007	56.214	0.001	0.001	0.000	0.000	0.000	0.000
54	A	127	GLU	-1	-0.782	-0.863	52.316	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	128	LYS	1	0.841	0.923	42.534	0.121	0.121	0.000	0.000	0.000	0.000
56	A	129	ILE	0	-0.016	-0.009	46.882	0.003	0.003	0.000	0.000	0.000	0.000
57	A	130	THR	0	0.016	-0.009	41.022	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	131	VAL	0	0.031	0.027	40.752	0.004	0.004	0.000	0.000	0.000	0.000
59	A	132	THR	0	-0.021	-0.008	36.142	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	133	PHE	0	0.051	0.032	34.407	0.007	0.007	0.000	0.000	0.000	0.000
61	A	134	ASN	0	0.037	0.025	28.934	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	135	ILE	0	0.015	0.016	27.448	0.009	0.009	0.000	0.000	0.000	0.000
63	A	136	ASN	0	-0.018	-0.003	24.934	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	137	ASN	0	-0.087	-0.052	26.931	0.011	0.011	0.000	0.000	0.000	0.000
65	A	138	SER	0	0.040	0.023	28.475	0.015	0.015	0.000	0.000	0.000	0.000
66	A	139	ILE	0	-0.020	-0.003	27.834	0.012	0.012	0.000	0.000	0.000	0.000
67	A	140	PRO	0	-0.009	0.010	30.751	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	162	LEU	0	-0.038	-0.035	29.985	0.004	0.004	0.000	0.000	0.000	0.000
69	A	163	THR	0	0.033	0.016	31.786	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	164	SER	0	-0.001	0.023	32.039	0.002	0.002	0.000	0.000	0.000	0.000
71	A	165	THR	0	0.051	0.016	33.879	0.006	0.006	0.000	0.000	0.000	0.000
72	A	166	PRO	0	-0.017	0.002	33.704	0.004	0.004	0.000	0.000	0.000	0.000
73	A	167	ASN	0	0.040	0.017	35.421	0.004	0.004	0.000	0.000	0.000	0.000
74	A	168	PHE	0	-0.045	-0.031	36.822	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	169	VAL	0	0.017	0.016	38.858	0.009	0.009	0.000	0.000	0.000	0.000
76	A	170	VAL	0	0.004	0.007	41.217	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	171	GLU	-1	-0.884	-0.926	43.586	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	172	VAL	0	-0.002	-0.006	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	173	ILE	0	-0.014	-0.008	45.685	0.005	0.005	0.000	0.000	0.000	0.000
80	A	174	LYS	1	0.885	0.928	50.187	0.073	0.073	0.000	0.000	0.000	0.000
81	A	175	ASN	0	0.040	-0.011	52.426	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	176	ASP	-1	-1.015	-0.998	53.943	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	177	ASP	-1	-0.889	-0.963	54.446	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	178	GLY	0	0.038	0.037	50.678	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	179	LYS	1	0.819	0.912	49.012	0.056	0.056	0.000	0.000	0.000	0.000
86	A	180	LYS	1	0.913	0.975	48.838	0.062	0.062	0.000	0.000	0.000	0.000
87	A	181	ALA	0	0.013	0.010	47.028	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	182	LEU	0	-0.048	-0.010	49.016	0.003	0.003	0.000	0.000	0.000	0.000
89	A	183	VAL	0	-0.004	-0.022	43.274	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	184	LEU	0	0.005	-0.012	45.810	0.005	0.005	0.000	0.000	0.000	0.000
91	A	185	ASP	-1	-0.878	-0.924	40.219	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	186	CYS	0	-0.036	-0.018	42.117	0.009	0.009	0.000	0.000	0.000	0.000
93	A	187	HIS	0	0.028	0.016	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	188	TYR	0	0.006	-0.021	38.983	0.004	0.004	0.000	0.000	0.000	0.000
95	A	189	PRO	0	-0.037	-0.011	40.692	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	190	GLU	-1	-0.926	-0.962	38.409	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	191	ASP	-1	-0.893	-0.931	40.190	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	192	GLU	-1	-0.983	-0.995	41.753	-0.116	-0.116	0.000	0.000	0.000	0.000
99	A	193	VAL	0	-0.072	-0.022	43.681	0.004	0.004	0.000	0.000	0.000	0.000
100	A	194	GLY	0	-0.081	-0.054	46.680	0.006	0.006	0.000	0.000	0.000	0.000
101	A	195	GLN	0	-0.068	-0.051	44.761	0.005	0.005	0.000	0.000	0.000	0.000
102	A	196	GLU	-1	-0.914	-0.950	49.138	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	197	ASP	-1	-0.965	-0.977	49.965	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	198	GLU	-1	-0.974	-0.973	51.971	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	199	ALA	0	-0.053	-0.043	54.186	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	200	GLU	-1	-1.029	-1.013	54.854	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	201	SER	0	0.005	0.003	50.363	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	202	ASP	-1	-0.866	-0.908	49.450	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	203	ILE	0	-0.037	-0.029	44.472	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	204	PHE	0	-0.032	-0.031	44.263	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	205	SER	0	0.018	0.014	45.038	0.007	0.007	0.000	0.000	0.000	0.000
112	A	206	ILE	0	0.025	-0.002	45.271	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	207	ARG	1	0.906	0.966	42.806	0.108	0.108	0.000	0.000	0.000	0.000
114	A	208	GLU	-1	-0.883	-0.948	43.470	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	209	VAL	0	-0.009	0.006	46.284	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	210	SER	0	0.011	0.017	46.099	0.004	0.004	0.000	0.000	0.000	0.000
117	A	211	PHE	0	-0.043	-0.019	48.547	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	212	GLN	0	0.046	0.023	44.116	0.004	0.004	0.000	0.000	0.000	0.000
119	A	213	SER	0	-0.045	-0.054	45.747	0.003	0.003	0.000	0.000	0.000	0.000
120	A	214	THR	0	-0.038	-0.046	44.560	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	215	GLY	0	-0.021	-0.006	40.849	0.002	0.002	0.000	0.000	0.000	0.000
122	A	216	GLU	-1	-0.872	-0.915	41.401	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	217	SER	0	-0.064	-0.036	38.207	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	218	GLU	-1	-0.925	-0.977	34.484	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	219	TRP	0	0.014	0.017	38.445	0.004	0.004	0.000	0.000	0.000	0.000
126	A	220	LYS	1	0.879	0.938	40.421	0.063	0.063	0.000	0.000	0.000	0.000
127	A	221	ASP	-1	-0.852	-0.931	40.641	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	222	THR	0	-0.121	-0.059	43.575	0.003	0.003	0.000	0.000	0.000	0.000
129	A	223	ASN	0	-0.048	-0.001	46.538	0.009	0.009	0.000	0.000	0.000	0.000
130	A	224	TYR	0	-0.023	-0.023	47.724	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	225	THR	0	0.012	0.004	44.987	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	226	LEU	0	-0.064	-0.022	48.300	0.003	0.003	0.000	0.000	0.000	0.000
133	A	227	ASN	0	0.017	-0.001	45.552	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	228	THR	0	-0.038	-0.064	48.378	0.004	0.004	0.000	0.000	0.000	0.000
135	A	229	ASP	-1	-0.851	-0.908	47.143	-0.084	-0.084	0.000	0.000	0.000	0.000
136	A	230	SER	0	-0.112	-0.057	50.284	0.003	0.003	0.000	0.000	0.000	0.000
137	A	231	LEU	0	-0.041	-0.008	52.826	0.004	0.004	0.000	0.000	0.000	0.000
138	A	232	ASP	-1	-0.898	-0.957	55.052	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	233	TRP	0	0.045	-0.005	56.391	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	234	ALA	0	0.049	0.047	58.227	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	235	LEU	0	-0.075	-0.041	56.404	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	236	TYR	0	0.042	0.013	50.085	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	237	ASP	-1	-0.851	-0.931	54.804	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	238	HIS	0	-0.038	-0.021	56.881	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	239	LEU	0	-0.077	-0.027	52.223	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	240	MET	0	0.027	0.021	49.841	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	241	ASP	-1	-0.879	-0.927	53.373	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	242	PHE	0	-0.082	-0.044	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	243	LEU	0	0.010	0.002	48.429	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	244	ALA	0	0.070	0.044	51.775	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	245	ASP	-1	-0.961	-0.968	53.433	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	246	ARG	1	0.670	0.809	51.120	0.085	0.085	0.000	0.000	0.000	0.000
153	A	247	GLY	0	-0.084	-0.049	50.550	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	248	VAL	0	-0.015	-0.001	46.297	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	249	ASP	-1	-0.749	-0.871	48.861	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	250	ASN	0	0.025	-0.009	48.118	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	251	THR	0	-0.031	-0.017	47.535	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	252	PHE	0	-0.006	-0.004	43.054	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	253	ALA	0	0.011	0.002	43.643	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	254	ASP	-1	-0.876	-0.922	42.658	-0.157	-0.157	0.000	0.000	0.000	0.000
161	A	255	GLU	-1	-0.787	-0.900	42.364	-0.153	-0.153	0.000	0.000	0.000	0.000
162	A	256	LEU	0	-0.069	-0.027	38.324	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	257	VAL	0	0.045	0.039	37.918	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	258	GLU	-1	-0.896	-0.934	37.206	-0.206	-0.206	0.000	0.000	0.000	0.000
165	A	259	LEU	0	-0.072	-0.057	36.298	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	260	SER	0	0.020	-0.008	33.648	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	261	THR	0	0.008	-0.006	32.658	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	262	ALA	0	-0.076	-0.039	31.971	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	263	LEU	0	-0.043	-0.033	31.179	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	264	GLU	-1	-0.850	-0.919	26.750	-0.400	-0.400	0.000	0.000	0.000	0.000
171	A	265	HIS	0	-0.011	-0.015	27.125	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	266	GLN	0	-0.092	-0.054	26.682	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	267	GLU	-1	-0.825	-0.934	25.046	-0.403	-0.403	0.000	0.000	0.000	0.000
174	A	268	TYR	0	0.011	0.031	20.594	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	269	ILE	0	-0.031	-0.032	21.788	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	270	THR	0	-0.012	-0.011	21.199	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	271	PHE	0	0.044	0.035	15.996	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	272	LEU	0	-0.004	-0.001	17.281	-0.153	-0.153	0.000	0.000	0.000	0.000
179	A	273	GLU	-1	-0.845	-0.903	16.558	-0.764	-0.764	0.000	0.000	0.000	0.000
180	A	274	ASP	-1	-0.891	-0.944	15.614	-0.936	-0.936	0.000	0.000	0.000	0.000
181	A	275	LEU	0	-0.042	-0.007	11.791	-0.248	-0.248	0.000	0.000	0.000	0.000
182	A	276	LYS	1	0.900	0.931	11.740	0.677	0.677	0.000	0.000	0.000	0.000
183	A	277	SER	0	-0.075	-0.044	11.660	-0.324	-0.324	0.000	0.000	0.000	0.000
184	A	278	PHE	0	-0.020	-0.008	7.668	-0.303	-0.303	0.000	0.000	0.000	0.000
185	A	279	VAL	0	-0.012	0.001	7.243	-0.717	-0.717	0.000	0.000	0.000	0.000
186	A	280	LYS	1	0.916	0.958	7.154	0.564	0.564	0.000	0.000	0.000	0.000
187	A	281	SER	0	-0.105	-0.033	6.966	0.146	0.146	0.000	0.000	0.000	0.000
188	A	282	GLN	0	0.034	0.005	2.446	-4.361	-3.052	0.723	-0.877	-1.155	-0.008

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:MET)