FMO DATABASE

FMODB ID: G5Q71

Calculation Name: 3P0L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P0L

Chain ID: A

ChEMBL ID:

UniProt ID: P49675

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2520365.532245
FMO2-HF: Nuclear repulsion	2435348.37664
FMO2-HF: Total energy	-85017.155605
FMO2-MP2: Total energy	-85260.183538

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:64:SER)

Summations of interaction energy for fragment #1(A:64:SER)

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.
-1.553	0.904	-0.014	-1.262	-1.181	0.007

Interaction energy analysis for fragmet #1(A:64:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.016

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	66	THR	0	-0.005	-0.007	3.740	-2.644	-0.187	-0.014	-1.262	-1.181	0.007
4	A	67	LEU	0	-0.042	-0.024	6.225	0.252	0.252	0.000	0.000	0.000	0.000
5	A	68	TYR	0	-0.004	-0.004	8.767	-0.098	-0.098	0.000	0.000	0.000	0.000
6	A	69	SER	0	-0.003	0.011	13.075	0.077	0.077	0.000	0.000	0.000	0.000
7	A	70	ASP	-1	-0.820	-0.932	16.410	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	71	GLN	0	-0.012	-0.006	19.284	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	72	GLU	-1	-0.891	-0.950	14.313	-0.397	-0.397	0.000	0.000	0.000	0.000
10	A	73	LEU	0	0.053	0.008	14.369	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	74	ALA	0	0.023	0.036	17.594	0.008	0.008	0.000	0.000	0.000	0.000
12	A	75	TYR	0	-0.014	-0.030	19.514	0.002	0.002	0.000	0.000	0.000	0.000
13	A	76	LEU	0	-0.063	-0.041	13.740	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	77	GLN	0	0.020	0.023	18.295	0.010	0.010	0.000	0.000	0.000	0.000
15	A	78	GLN	0	0.087	0.071	20.964	0.004	0.004	0.000	0.000	0.000	0.000
16	A	79	GLY	0	-0.029	-0.014	20.664	0.010	0.010	0.000	0.000	0.000	0.000
17	A	80	GLU	-1	-0.988	-1.015	18.025	-0.259	-0.259	0.000	0.000	0.000	0.000
18	A	81	GLU	-1	-0.944	-0.977	22.097	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	82	ALA	0	-0.043	-0.025	25.189	0.013	0.013	0.000	0.000	0.000	0.000
20	A	83	MET	0	-0.027	-0.016	21.987	0.003	0.003	0.000	0.000	0.000	0.000
21	A	84	GLN	0	0.005	-0.009	23.847	0.019	0.019	0.000	0.000	0.000	0.000
22	A	85	LYS	1	0.929	0.972	26.885	0.081	0.081	0.000	0.000	0.000	0.000
23	A	86	ALA	0	0.024	0.016	28.947	0.008	0.008	0.000	0.000	0.000	0.000
24	A	87	LEU	0	-0.009	-0.015	25.517	0.006	0.006	0.000	0.000	0.000	0.000
25	A	88	GLY	0	0.014	0.016	30.098	0.007	0.007	0.000	0.000	0.000	0.000
26	A	89	ILE	0	-0.067	-0.028	32.423	0.008	0.008	0.000	0.000	0.000	0.000
27	A	90	LEU	0	-0.039	-0.037	31.363	0.005	0.005	0.000	0.000	0.000	0.000
28	A	91	SER	0	-0.033	-0.011	32.904	0.005	0.005	0.000	0.000	0.000	0.000
29	A	92	ASN	0	-0.050	-0.021	34.804	0.006	0.006	0.000	0.000	0.000	0.000
30	A	93	GLN	0	0.046	0.012	38.155	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	94	GLU	-1	-0.946	-0.970	39.858	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	95	GLY	0	0.028	0.002	43.446	0.000	0.000	0.000	0.000	0.000	0.000
33	A	96	TRP	0	-0.082	-0.039	37.827	0.002	0.002	0.000	0.000	0.000	0.000
34	A	97	LYN	0	0.008	0.013	44.375	0.001	0.001	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.892	0.916	45.885	0.037	0.037	0.000	0.000	0.000	0.000
36	A	99	GLU	-1	-0.864	-0.921	45.761	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	100	SER	0	-0.010	-0.007	46.383	0.001	0.001	0.000	0.000	0.000	0.000
38	A	101	GLN	0	-0.068	-0.058	47.099	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	102	GLN	0	0.028	0.024	45.708	0.003	0.003	0.000	0.000	0.000	0.000
40	A	103	ASP	-1	-0.839	-0.913	48.256	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	104	ASN	0	-0.046	-0.021	44.642	0.002	0.002	0.000	0.000	0.000	0.000
42	A	105	GLY	0	-0.018	-0.005	45.250	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	106	ASP	-1	-0.819	-0.911	42.848	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.898	0.952	42.527	0.050	0.050	0.000	0.000	0.000	0.000
45	A	108	VAL	0	0.036	0.035	41.919	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	109	MET	0	-0.020	-0.003	41.480	0.004	0.004	0.000	0.000	0.000	0.000
47	A	110	SER	0	0.015	0.002	42.070	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	111	LYS	1	0.947	0.986	40.344	0.053	0.053	0.000	0.000	0.000	0.000
49	A	112	VAL	0	-0.022	-0.002	42.112	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	113	VAL	0	-0.053	-0.026	37.233	0.002	0.002	0.000	0.000	0.000	0.000
51	A	114	PRO	0	-0.015	-0.014	40.141	0.000	0.000	0.000	0.000	0.000	0.000
52	A	115	ASP	-1	-0.848	-0.925	35.987	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.021	0.001	35.331	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	117	GLY	0	0.103	0.038	38.228	0.003	0.003	0.000	0.000	0.000	0.000
55	A	118	LYS	1	0.754	0.896	40.992	0.048	0.048	0.000	0.000	0.000	0.000
56	A	119	VAL	0	-0.008	0.010	37.220	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	120	PHE	0	0.000	0.000	38.703	0.005	0.005	0.000	0.000	0.000	0.000
58	A	121	ARG	1	0.872	0.958	36.647	0.058	0.058	0.000	0.000	0.000	0.000
59	A	122	LEU	0	0.029	0.032	37.130	0.004	0.004	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.894	-0.975	37.247	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	124	VAL	0	0.058	0.021	37.300	0.004	0.004	0.000	0.000	0.000	0.000
62	A	125	VAL	0	-0.040	-0.007	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	126	VAL	0	0.027	0.010	34.716	0.003	0.003	0.000	0.000	0.000	0.000
64	A	127	ASP	-1	-0.905	-0.958	37.122	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	128	GLN	0	0.016	0.003	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	129	PRO	0	0.041	0.015	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	130	MET	0	0.035	0.025	25.220	0.001	0.001	0.000	0.000	0.000	0.000
68	A	131	GLU	-1	-0.931	-0.980	22.478	-0.160	-0.160	0.000	0.000	0.000	0.000
69	A	132	ARG	1	0.937	0.971	26.274	0.072	0.072	0.000	0.000	0.000	0.000
70	A	133	LEU	0	0.017	0.003	28.710	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	134	TYR	0	0.009	0.007	19.629	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.858	-0.939	24.125	-0.119	-0.119	0.000	0.000	0.000	0.000
73	A	136	GLU	-1	-0.916	-0.988	25.089	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	137	LEU	0	-0.047	-0.011	27.441	0.004	0.004	0.000	0.000	0.000	0.000
75	A	138	VAL	0	-0.081	-0.060	22.395	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	139	GLU	-1	-0.977	-0.968	21.119	-0.177	-0.177	0.000	0.000	0.000	0.000
77	A	140	ARG	1	0.917	0.969	22.807	0.105	0.105	0.000	0.000	0.000	0.000
78	A	141	MET	0	-0.015	0.004	23.981	0.009	0.009	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.924	-0.968	24.967	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	143	ALA	0	0.000	0.014	27.873	0.007	0.007	0.000	0.000	0.000	0.000
81	A	144	MET	0	-0.023	-0.030	30.314	0.006	0.006	0.000	0.000	0.000	0.000
82	A	145	GLY	0	-0.023	-0.022	32.063	0.004	0.004	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.952	-0.964	33.834	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	147	TRP	0	-0.051	-0.003	31.874	0.007	0.007	0.000	0.000	0.000	0.000
85	A	148	ASN	0	0.043	-0.003	35.343	0.006	0.006	0.000	0.000	0.000	0.000
86	A	149	PRO	0	0.052	0.030	37.974	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	150	ASN	0	-0.069	-0.041	38.887	0.000	0.000	0.000	0.000	0.000	0.000
88	A	151	VAL	0	-0.030	0.001	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.951	0.980	36.927	0.065	0.065	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.942	-0.986	32.239	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	154	ILE	0	0.001	0.018	27.966	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	155	LYS	1	0.997	0.999	27.549	0.112	0.112	0.000	0.000	0.000	0.000
93	A	156	VAL	0	-0.022	-0.016	21.006	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.036	-0.006	23.770	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	158	GLN	0	0.040	0.008	17.087	0.022	0.022	0.000	0.000	0.000	0.000
96	A	159	LYS	1	0.944	0.979	15.915	0.283	0.283	0.000	0.000	0.000	0.000
97	A	160	ILE	0	0.001	0.005	14.051	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	161	GLY	0	0.032	0.035	10.650	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	162	LYS	1	0.872	0.920	7.393	1.184	1.184	0.000	0.000	0.000	0.000
100	A	163	ASP	-1	-0.779	-0.896	12.515	-0.378	-0.378	0.000	0.000	0.000	0.000
101	A	164	THR	0	0.023	0.005	15.816	0.035	0.035	0.000	0.000	0.000	0.000
102	A	165	PHE	0	-0.001	-0.009	16.948	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	166	ILE	0	0.000	0.015	19.551	0.021	0.021	0.000	0.000	0.000	0.000
104	A	167	THR	0	-0.042	-0.022	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	168	HIS	0	-0.011	-0.039	25.844	0.002	0.002	0.000	0.000	0.000	0.000
106	A	169	GLU	-1	-0.940	-0.964	29.399	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	170	LEU	0	0.020	0.004	31.693	0.006	0.006	0.000	0.000	0.000	0.000
108	A	171	ALA	0	0.018	0.009	35.138	0.000	0.000	0.000	0.000	0.000	0.000
109	A	172	ALA	0	-0.029	-0.009	37.682	0.002	0.002	0.000	0.000	0.000	0.000
110	A	173	GLU	-1	-0.961	-0.985	41.167	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	174	ALA	0	0.059	0.021	43.548	0.001	0.001	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.079	-0.032	45.290	0.002	0.002	0.000	0.000	0.000	0.000
113	A	176	GLY	0	0.027	0.018	47.480	0.002	0.002	0.000	0.000	0.000	0.000
114	A	177	ASN	0	0.026	0.007	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	178	LEU	0	-0.043	-0.021	50.356	0.001	0.001	0.000	0.000	0.000	0.000
116	A	179	VAL	0	-0.066	-0.021	44.874	0.000	0.000	0.000	0.000	0.000	0.000
117	A	180	GLY	0	0.009	0.005	46.286	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	181	PRO	0	0.063	0.012	42.570	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	182	ARG	1	0.882	0.934	39.265	0.058	0.058	0.000	0.000	0.000	0.000
120	A	183	ASP	-1	-0.753	-0.850	34.980	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	184	PHE	0	-0.018	-0.021	32.257	0.002	0.002	0.000	0.000	0.000	0.000
122	A	185	VAL	0	0.044	0.029	28.008	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	186	SER	0	-0.030	-0.023	27.690	0.006	0.006	0.000	0.000	0.000	0.000
124	A	187	VAL	0	0.024	0.041	21.507	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	188	ARG	1	0.900	0.944	22.419	0.167	0.167	0.000	0.000	0.000	0.000
126	A	189	CYS	0	0.024	0.027	19.136	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	190	ALA	0	0.009	0.023	19.242	0.027	0.027	0.000	0.000	0.000	0.000
128	A	191	LYS	1	0.974	0.983	16.771	0.289	0.289	0.000	0.000	0.000	0.000
129	A	192	ARG	1	0.939	0.935	15.580	0.377	0.377	0.000	0.000	0.000	0.000
130	A	193	ARG	1	0.854	0.953	19.307	0.130	0.130	0.000	0.000	0.000	0.000
131	A	194	GLY	0	0.026	0.013	20.640	0.016	0.016	0.000	0.000	0.000	0.000
132	A	195	SER	0	0.027	0.018	21.471	0.000	0.000	0.000	0.000	0.000	0.000
133	A	196	THR	0	0.015	0.002	24.415	0.009	0.009	0.000	0.000	0.000	0.000
134	A	197	CYS	0	0.004	0.002	22.923	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	198	VAL	0	-0.035	-0.021	23.159	0.017	0.017	0.000	0.000	0.000	0.000
136	A	199	LEU	0	0.009	0.025	23.201	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	200	ALA	0	-0.031	-0.019	23.699	0.017	0.017	0.000	0.000	0.000	0.000
138	A	201	GLY	0	0.059	0.000	25.219	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	202	MET	0	-0.041	-0.004	26.433	0.012	0.012	0.000	0.000	0.000	0.000
140	A	203	ALA	0	-0.011	-0.010	27.743	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	204	THR	0	-0.037	-0.012	25.302	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	205	ASP	-1	-0.859	-0.924	27.716	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	206	PHE	0	-0.015	-0.007	22.750	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	207	GLY	0	0.038	0.007	27.412	0.005	0.005	0.000	0.000	0.000	0.000
145	A	208	ASN	0	-0.087	-0.039	25.049	0.014	0.014	0.000	0.000	0.000	0.000
146	A	209	MET	0	-0.028	0.004	28.353	0.000	0.000	0.000	0.000	0.000	0.000
147	A	210	PRO	0	0.036	0.020	30.585	0.000	0.000	0.000	0.000	0.000	0.000
148	A	211	GLU	-1	-0.916	-0.949	33.742	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	212	GLN	0	0.005	-0.015	33.890	0.004	0.004	0.000	0.000	0.000	0.000
150	A	213	LYS	1	0.934	0.956	38.822	0.050	0.050	0.000	0.000	0.000	0.000
151	A	214	GLY	0	-0.013	-0.011	42.503	0.000	0.000	0.000	0.000	0.000	0.000
152	A	215	VAL	0	-0.031	-0.001	38.801	0.002	0.002	0.000	0.000	0.000	0.000
153	A	216	ILE	0	-0.032	0.000	40.555	0.000	0.000	0.000	0.000	0.000	0.000
154	A	217	ARG	1	0.892	0.937	32.830	0.085	0.085	0.000	0.000	0.000	0.000
155	A	218	ALA	0	-0.043	0.003	37.352	0.002	0.002	0.000	0.000	0.000	0.000
156	A	219	GLU	-1	-0.834	-0.932	34.402	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	220	HIS	1	0.861	0.931	31.571	0.099	0.099	0.000	0.000	0.000	0.000
158	A	221	GLY	0	0.084	0.042	32.226	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	222	PRO	0	-0.004	-0.029	30.086	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	223	THR	0	-0.041	-0.006	29.862	0.009	0.009	0.000	0.000	0.000	0.000
161	A	224	CYS	0	-0.053	-0.015	28.247	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	225	MET	0	0.018	0.002	28.136	0.012	0.012	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.019	-0.008	27.829	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	227	LEU	0	0.012	0.012	26.845	0.009	0.009	0.000	0.000	0.000	0.000
165	A	228	HIS	0	0.017	-0.006	28.271	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	229	PRO	0	0.046	0.033	29.087	0.007	0.007	0.000	0.000	0.000	0.000
167	A	230	LEU	0	-0.027	0.001	32.066	0.003	0.003	0.000	0.000	0.000	0.000
168	A	231	ALA	0	-0.007	-0.017	35.407	0.001	0.001	0.000	0.000	0.000	0.000
169	A	232	GLY	0	0.015	0.010	37.011	0.001	0.001	0.000	0.000	0.000	0.000
170	A	233	SER	0	-0.052	-0.040	36.595	0.002	0.002	0.000	0.000	0.000	0.000
171	A	234	PRO	0	0.069	0.028	32.314	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	235	SER	0	-0.025	-0.009	33.083	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	236	LYS	1	0.914	0.984	35.584	0.048	0.048	0.000	0.000	0.000	0.000
174	A	237	THR	0	0.018	0.009	30.997	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	238	LYS	1	0.807	0.904	33.788	0.067	0.067	0.000	0.000	0.000	0.000
176	A	239	LEU	0	0.010	0.008	32.147	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	240	THR	0	-0.034	-0.016	32.632	0.007	0.007	0.000	0.000	0.000	0.000
178	A	241	TRP	0	0.032	0.010	32.281	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	242	LEU	0	-0.017	-0.001	32.747	0.007	0.007	0.000	0.000	0.000	0.000
180	A	243	LEU	0	0.011	0.002	33.214	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	244	SER	0	0.005	-0.005	34.400	0.005	0.005	0.000	0.000	0.000	0.000
182	A	245	ILE	0	-0.017	-0.016	34.996	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	246	ASP	-1	-0.831	-0.908	37.373	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	247	LEU	0	-0.007	-0.029	39.437	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	248	LYS	1	0.912	0.991	38.009	0.066	0.066	0.000	0.000	0.000	0.000
186	A	249	GLY	0	0.004	-0.018	42.748	0.001	0.001	0.000	0.000	0.000	0.000
187	A	250	TRP	0	0.002	0.000	45.983	0.000	0.000	0.000	0.000	0.000	0.000
188	A	251	LEU	0	-0.065	-0.013	46.056	0.002	0.002	0.000	0.000	0.000	0.000
189	A	252	PRO	0	0.055	0.026	49.506	0.000	0.000	0.000	0.000	0.000	0.000
190	A	253	LYS	1	1.032	1.006	49.129	0.036	0.036	0.000	0.000	0.000	0.000
191	A	254	SER	0	-0.034	-0.019	49.136	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	255	ILE	0	0.069	0.023	48.330	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	256	ILE	0	0.041	0.016	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	257	ASN	0	0.003	-0.013	45.249	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	258	GLN	0	0.050	0.033	45.810	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	259	VAL	0	0.023	0.032	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	260	LEU	0	0.032	0.032	40.255	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	261	SER	0	-0.030	-0.027	41.502	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	262	GLN	0	-0.009	-0.024	43.132	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	263	THR	0	0.029	0.015	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	264	GLN	0	-0.052	-0.033	36.917	0.000	0.000	0.000	0.000	0.000	0.000
202	A	265	VAL	0	-0.042	-0.022	39.817	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	266	ASP	-1	-0.864	-0.935	41.908	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	267	PHE	0	-0.012	-0.008	32.393	0.000	0.000	0.000	0.000	0.000	0.000
205	A	268	ALA	0	0.000	-0.003	37.686	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	269	ASN	0	-0.020	-0.011	39.060	0.000	0.000	0.000	0.000	0.000	0.000
207	A	270	HIS	0	-0.012	-0.018	38.744	0.001	0.001	0.000	0.000	0.000	0.000
208	A	271	LEU	0	0.024	0.027	32.987	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	272	ARG	1	0.818	0.889	36.590	0.056	0.056	0.000	0.000	0.000	0.000
210	A	273	LYS	1	0.946	0.987	38.834	0.054	0.054	0.000	0.000	0.000	0.000
211	A	274	ARG	1	0.877	0.945	33.761	0.080	0.080	0.000	0.000	0.000	0.000
212	A	275	LEU	0	-0.095	-0.038	33.301	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	276	GLU	-1	-0.937	-0.961	36.188	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:SER)