FMO DATABASE

FMODB ID: 892KY

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	OptAll
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	-1912766.841107
FMO2-HF: Nuclear repulsion	1837601.661224
FMO2-HF: Total energy	-75165.179883
FMO2-MP2: Total energy	-75385.456363

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.
-17.782	-13.737	6.629	-4.513	-6.162	-0.022

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 : -0.028 / q_NPA : -0.015

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	-0.044	-0.053	2.406	1.488	4.910	1.075	-1.657	-2.841	0.002
4	A	77	ASP	-1	-0.845	-0.936	4.482	-1.175	-1.088	-0.001	-0.016	-0.071	0.000
5	A	78	GLY	0	0.023	0.022	6.715	0.201	0.201	0.000	0.000	0.000	0.000
6	A	79	ASP	-1	-0.765	-0.854	3.269	-10.400	-9.058	0.055	-0.714	-0.683	-0.006
7	A	80	LYS	1	0.796	0.888	6.592	1.986	1.986	0.000	0.000	0.000	0.000
8	A	81	ALA	0	0.017	0.007	9.643	0.235	0.235	0.000	0.000	0.000	0.000
9	A	82	PHE	0	0.003	0.009	8.145	0.210	0.210	0.000	0.000	0.000	0.000
10	A	83	VAL	0	0.020	0.002	10.094	0.216	0.216	0.000	0.000	0.000	0.000
11	A	84	ASP	-1	-0.985	-0.973	12.420	-0.715	-0.715	0.000	0.000	0.000	0.000
12	A	85	PHE	0	0.034	0.018	14.388	0.088	0.088	0.000	0.000	0.000	0.000
13	A	86	LEU	0	0.052	0.016	12.728	0.105	0.105	0.000	0.000	0.000	0.000
14	A	87	SER	0	-0.128	-0.077	16.347	0.088	0.088	0.000	0.000	0.000	0.000
15	A	88	ASP	-1	-0.841	-0.910	18.409	-0.588	-0.588	0.000	0.000	0.000	0.000
16	A	89	GLU	-1	-0.855	-0.915	18.478	-0.605	-0.605	0.000	0.000	0.000	0.000
17	A	90	ILE	0	-0.007	0.006	17.738	0.062	0.062	0.000	0.000	0.000	0.000
18	A	91	LYS	1	0.707	0.844	21.959	0.695	0.695	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.881	-0.956	24.593	-0.376	-0.376	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.839	-0.915	23.726	-0.423	-0.423	0.000	0.000	0.000	0.000
21	A	94	ARG	1	0.806	0.872	23.394	0.573	0.573	0.000	0.000	0.000	0.000
22	A	95	LYS	1	0.817	0.917	27.936	0.404	0.404	0.000	0.000	0.000	0.000
23	A	96	ILE	0	0.024	0.010	28.301	0.034	0.034	0.000	0.000	0.000	0.000
24	A	97	GLN	0	0.087	0.043	29.755	0.050	0.050	0.000	0.000	0.000	0.000
25	A	98	LYS	1	0.944	0.974	31.717	0.329	0.329	0.000	0.000	0.000	0.000
26	A	99	HIS	0	-0.076	-0.046	33.453	0.027	0.027	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.966	0.984	34.383	0.272	0.272	0.000	0.000	0.000	0.000
28	A	101	THR	0	-0.092	-0.027	37.195	0.011	0.011	0.000	0.000	0.000	0.000
29	A	102	LEU	0	0.003	-0.002	32.956	0.007	0.007	0.000	0.000	0.000	0.000
30	A	103	PRO	0	0.072	0.066	36.561	0.012	0.012	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.767	0.870	39.209	0.202	0.202	0.000	0.000	0.000	0.000
32	A	105	MET	0	0.048	0.041	41.499	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	106	SER	0	-0.069	-0.052	44.283	0.006	0.006	0.000	0.000	0.000	0.000
34	A	107	GLY	0	0.024	-0.005	47.342	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	108	GLY	0	-0.069	-0.040	47.572	0.005	0.005	0.000	0.000	0.000	0.000
36	A	109	TRP	0	-0.004	0.004	43.131	0.002	0.002	0.000	0.000	0.000	0.000
37	A	110	GLU	-1	-0.967	-0.972	40.381	-0.153	-0.153	0.000	0.000	0.000	0.000
38	A	111	LEU	0	-0.017	-0.016	35.077	0.001	0.001	0.000	0.000	0.000	0.000
39	A	112	GLU	-1	-0.942	-0.961	36.211	-0.157	-0.157	0.000	0.000	0.000	0.000
40	A	113	LEU	0	-0.007	-0.014	30.021	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	114	ASN	0	-0.077	-0.045	28.803	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	115	GLY	0	-0.008	0.005	25.998	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	116	THR	0	0.062	0.026	24.782	0.011	0.011	0.000	0.000	0.000	0.000
44	A	117	GLU	-1	-0.910	-0.922	27.716	-0.178	-0.178	0.000	0.000	0.000	0.000
45	A	118	ALA	0	0.015	0.009	31.019	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	119	LYS	1	0.846	0.893	34.058	0.178	0.178	0.000	0.000	0.000	0.000
47	A	120	LEU	0	0.031	0.037	37.530	0.000	0.000	0.000	0.000	0.000	0.000
48	A	121	VAL	0	-0.016	-0.007	40.452	0.010	0.010	0.000	0.000	0.000	0.000
49	A	122	ARG	1	0.872	0.933	42.983	0.109	0.109	0.000	0.000	0.000	0.000
50	A	123	LYS	1	0.922	0.954	46.736	0.107	0.107	0.000	0.000	0.000	0.000
51	A	124	VAL	0	0.040	0.027	50.003	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	125	ALA	0	-0.038	-0.027	53.742	0.002	0.002	0.000	0.000	0.000	0.000
53	A	126	GLY	0	0.002	0.006	56.202	0.001	0.001	0.000	0.000	0.000	0.000
54	A	127	GLU	-1	-0.783	-0.858	52.107	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	128	LYS	1	0.791	0.892	42.582	0.115	0.115	0.000	0.000	0.000	0.000
56	A	129	ILE	0	-0.014	0.001	46.533	0.003	0.003	0.000	0.000	0.000	0.000
57	A	130	THR	0	-0.009	-0.037	40.534	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	131	VAL	0	0.041	0.032	40.130	0.006	0.006	0.000	0.000	0.000	0.000
59	A	132	THR	0	-0.017	-0.001	35.705	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	133	PHE	0	0.038	0.019	33.987	0.006	0.006	0.000	0.000	0.000	0.000
61	A	134	ASN	0	0.014	-0.008	28.694	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	135	ILE	0	0.032	0.038	26.614	0.007	0.007	0.000	0.000	0.000	0.000
63	A	136	ASN	0	-0.041	-0.016	24.353	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	137	ASN	0	-0.066	-0.046	26.349	0.012	0.012	0.000	0.000	0.000	0.000
65	A	138	SER	0	0.034	0.044	27.902	0.022	0.022	0.000	0.000	0.000	0.000
66	A	139	ILE	0	-0.027	0.003	27.660	0.013	0.013	0.000	0.000	0.000	0.000
67	A	140	PRO	0	-0.012	0.010	30.535	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	162	LEU	0	0.015	0.001	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	163	THR	0	-0.017	-0.021	31.397	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	164	SER	0	-0.022	-0.015	31.648	0.005	0.005	0.000	0.000	0.000	0.000
71	A	165	THR	0	0.053	0.007	33.378	0.006	0.006	0.000	0.000	0.000	0.000
72	A	166	PRO	0	-0.029	-0.004	33.183	0.005	0.005	0.000	0.000	0.000	0.000
73	A	167	ASN	0	0.003	-0.010	34.970	0.003	0.003	0.000	0.000	0.000	0.000
74	A	168	PHE	0	-0.048	-0.036	36.314	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	169	VAL	0	0.011	0.012	38.266	0.010	0.010	0.000	0.000	0.000	0.000
76	A	170	VAL	0	0.001	0.000	40.571	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	171	GLU	-1	-0.833	-0.890	43.213	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	172	VAL	0	0.025	-0.003	45.145	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	173	ILE	0	-0.027	-0.001	45.552	0.006	0.006	0.000	0.000	0.000	0.000
80	A	174	LYS	1	0.881	0.917	49.902	0.071	0.071	0.000	0.000	0.000	0.000
81	A	175	ASN	0	0.000	-0.025	52.368	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	176	ASP	-1	-0.948	-0.977	53.730	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	177	ASP	-1	-0.890	-0.938	54.430	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	178	GLY	0	0.074	0.045	50.647	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	179	LYS	1	0.812	0.909	49.019	0.052	0.052	0.000	0.000	0.000	0.000
86	A	180	LYS	1	0.862	0.937	48.508	0.059	0.059	0.000	0.000	0.000	0.000
87	A	181	ALA	0	0.018	0.012	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	182	LEU	0	-0.034	-0.003	48.556	0.003	0.003	0.000	0.000	0.000	0.000
89	A	183	VAL	0	-0.013	-0.018	42.958	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	184	LEU	0	0.021	-0.003	45.012	0.005	0.005	0.000	0.000	0.000	0.000
91	A	185	ASP	-1	-0.848	-0.909	39.645	-0.139	-0.139	0.000	0.000	0.000	0.000
92	A	186	CYS	0	-0.046	-0.009	41.492	0.010	0.010	0.000	0.000	0.000	0.000
93	A	187	HIS	0	0.048	0.038	39.324	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	188	TYR	0	0.027	-0.012	38.534	0.004	0.004	0.000	0.000	0.000	0.000
95	A	189	PRO	0	-0.027	-0.009	40.562	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	190	GLU	-1	-0.943	-0.961	38.119	-0.147	-0.147	0.000	0.000	0.000	0.000
97	A	191	ASP	-1	-0.891	-0.932	39.325	-0.158	-0.158	0.000	0.000	0.000	0.000
98	A	192	GLU	-1	-0.965	-0.987	41.421	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	193	VAL	0	-0.068	-0.020	43.272	0.004	0.004	0.000	0.000	0.000	0.000
100	A	194	GLY	0	-0.081	-0.054	46.227	0.006	0.006	0.000	0.000	0.000	0.000
101	A	195	GLN	0	-0.080	-0.062	44.385	0.006	0.006	0.000	0.000	0.000	0.000
102	A	196	GLU	-1	-0.906	-0.951	48.649	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	197	ASP	-1	-0.960	-0.973	49.817	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	198	GLU	-1	-0.961	-0.971	51.711	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	199	ALA	0	-0.062	-0.045	53.804	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	200	GLU	-1	-1.010	-0.998	54.185	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	201	SER	0	-0.023	-0.014	49.764	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	202	ASP	-1	-0.870	-0.908	48.976	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	203	ILE	0	-0.038	-0.030	44.168	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	204	PHE	0	-0.038	-0.038	43.917	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	205	SER	0	0.028	0.021	44.608	0.008	0.008	0.000	0.000	0.000	0.000
112	A	206	ILE	0	0.033	0.006	44.692	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	207	ARG	1	0.855	0.931	42.404	0.108	0.108	0.000	0.000	0.000	0.000
114	A	208	GLU	-1	-0.866	-0.934	43.442	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	209	VAL	0	-0.011	0.003	45.627	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	210	SER	0	0.009	0.018	45.457	0.005	0.005	0.000	0.000	0.000	0.000
117	A	211	PHE	0	-0.041	-0.024	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	212	GLN	0	0.048	0.026	43.576	0.004	0.004	0.000	0.000	0.000	0.000
119	A	213	SER	0	-0.034	-0.046	45.492	0.002	0.002	0.000	0.000	0.000	0.000
120	A	214	THR	0	-0.051	-0.051	44.499	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	215	GLY	0	-0.020	-0.008	40.712	0.003	0.003	0.000	0.000	0.000	0.000
122	A	216	GLU	-1	-0.860	-0.916	40.914	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	217	SER	0	-0.058	-0.034	37.728	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	218	GLU	-1	-0.922	-0.964	34.364	-0.111	-0.111	0.000	0.000	0.000	0.000
125	A	219	TRP	0	0.005	0.008	37.939	0.003	0.003	0.000	0.000	0.000	0.000
126	A	220	LYS	1	0.879	0.938	40.148	0.057	0.057	0.000	0.000	0.000	0.000
127	A	221	ASP	-1	-0.857	-0.933	40.560	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	222	THR	0	-0.087	-0.047	43.405	0.002	0.002	0.000	0.000	0.000	0.000
129	A	223	ASN	0	-0.074	-0.014	45.662	0.009	0.009	0.000	0.000	0.000	0.000
130	A	224	TYR	0	-0.021	-0.017	47.463	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	225	THR	0	0.014	-0.004	44.849	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	226	LEU	0	-0.076	-0.028	48.214	0.004	0.004	0.000	0.000	0.000	0.000
133	A	227	ASN	0	0.006	-0.012	45.307	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	228	THR	0	-0.008	-0.036	47.942	0.005	0.005	0.000	0.000	0.000	0.000
135	A	229	ASP	-1	-0.839	-0.895	46.301	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	230	SER	0	-0.138	-0.082	49.672	0.004	0.004	0.000	0.000	0.000	0.000
137	A	231	LEU	0	-0.043	0.001	52.496	0.004	0.004	0.000	0.000	0.000	0.000
138	A	232	ASP	-1	-0.891	-0.961	54.673	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	233	TRP	0	0.017	0.010	56.148	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	234	ALA	0	0.054	0.044	57.429	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	235	LEU	0	-0.061	-0.043	55.930	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	236	TYR	0	0.023	0.007	49.525	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	237	ASP	-1	-0.846	-0.929	54.114	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	238	HIS	0	-0.054	-0.035	56.066	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	239	LEU	0	-0.062	-0.030	51.899	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	240	MET	0	0.008	0.025	48.914	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	241	ASP	-1	-0.882	-0.941	52.757	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	242	PHE	0	-0.093	-0.050	51.933	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	243	LEU	0	0.018	0.006	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	244	ALA	0	0.051	0.029	51.109	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	245	ASP	-1	-0.908	-0.948	52.834	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	246	ARG	1	0.670	0.817	50.492	0.084	0.084	0.000	0.000	0.000	0.000
153	A	247	GLY	0	-0.056	-0.021	50.101	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	248	VAL	0	-0.039	-0.016	45.604	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	249	ASP	-1	-0.735	-0.859	48.142	-0.113	-0.113	0.000	0.000	0.000	0.000
156	A	250	ASN	0	0.021	-0.005	47.528	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	251	THR	0	-0.040	-0.035	47.007	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	252	PHE	0	-0.015	-0.016	42.560	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	253	ALA	0	0.025	0.013	43.241	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	254	ASP	-1	-0.869	-0.920	42.191	-0.164	-0.164	0.000	0.000	0.000	0.000
161	A	255	GLU	-1	-0.815	-0.895	41.800	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	256	LEU	0	-0.046	-0.016	37.881	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	257	VAL	0	0.056	0.050	37.535	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	258	GLU	-1	-0.924	-0.940	36.636	-0.234	-0.234	0.000	0.000	0.000	0.000
165	A	259	LEU	0	-0.054	-0.048	35.963	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	260	SER	0	0.021	-0.010	33.161	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	261	THR	0	-0.008	-0.014	32.202	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	262	ALA	0	-0.067	-0.045	31.595	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	263	LEU	0	-0.045	-0.022	30.728	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	264	GLU	-1	-0.833	-0.918	26.510	-0.407	-0.407	0.000	0.000	0.000	0.000
171	A	265	HIS	0	-0.024	-0.021	26.607	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	266	GLN	0	-0.087	-0.050	26.476	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	267	GLU	-1	-0.858	-0.947	24.673	-0.415	-0.415	0.000	0.000	0.000	0.000
174	A	268	TYR	0	0.003	0.020	20.353	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	269	ILE	0	-0.017	-0.021	21.407	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	270	THR	0	-0.021	-0.031	20.708	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	271	PHE	0	0.024	0.023	15.632	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	272	LEU	0	-0.003	-0.001	17.015	-0.162	-0.162	0.000	0.000	0.000	0.000
179	A	273	GLU	-1	-0.834	-0.886	16.326	-0.787	-0.787	0.000	0.000	0.000	0.000
180	A	274	ASP	-1	-0.884	-0.944	15.132	-0.983	-0.983	0.000	0.000	0.000	0.000
181	A	275	LEU	0	-0.048	-0.008	11.379	-0.268	-0.268	0.000	0.000	0.000	0.000
182	A	276	LYS	1	0.898	0.935	11.461	0.711	0.711	0.000	0.000	0.000	0.000
183	A	277	SER	0	-0.073	-0.041	11.419	-0.322	-0.322	0.000	0.000	0.000	0.000
184	A	278	PHE	0	-0.006	-0.004	7.106	-0.316	-0.316	0.000	0.000	0.000	0.000
185	A	279	VAL	0	0.003	0.023	6.776	-0.771	-0.771	0.000	0.000	0.000	0.000
186	A	280	LYS	1	0.921	0.961	6.938	0.542	0.542	0.000	0.000	0.000	0.000
187	A	281	SER	0	-0.097	-0.042	6.261	0.253	0.253	0.000	0.000	0.000	0.000
188	A	282	GLN	0	0.002	-0.001	2.077	-5.034	-5.840	5.500	-2.126	-2.567	-0.018

Top

Graph

Manual

About

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