FMO DATABASE

FMODB ID: 89JKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2520787.746789
FMO2-HF: Nuclear repulsion	2435768.998724
FMO2-HF: Total energy	-85018.748065
FMO2-MP2: Total energy	-85261.603644

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.
-1.229	1.173	-0.019	-1.267	-1.115	0.006

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 : 0.027 / q_NPA : 0.014

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	-0.009	-0.005	3.789	-2.473	-0.071	-0.019	-1.267	-1.115	0.006
4	A	67	LEU	0	-0.025	-0.020	6.290	0.362	0.362	0.000	0.000	0.000	0.000
5	A	68	TYR	0	-0.028	-0.015	8.587	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	69	SER	0	-0.005	-0.025	13.136	0.101	0.101	0.000	0.000	0.000	0.000
7	A	70	ASP	-1	-0.854	-0.946	16.462	-0.200	-0.200	0.000	0.000	0.000	0.000
8	A	71	GLN	0	0.009	0.004	19.332	0.011	0.011	0.000	0.000	0.000	0.000
9	A	72	GLU	-1	-0.858	-0.902	15.115	-0.552	-0.552	0.000	0.000	0.000	0.000
10	A	73	LEU	0	0.036	0.009	14.587	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	74	ALA	0	0.030	0.036	17.988	0.020	0.020	0.000	0.000	0.000	0.000
12	A	75	TYR	0	-0.034	-0.048	19.949	0.007	0.007	0.000	0.000	0.000	0.000
13	A	76	LEU	0	-0.030	-0.027	14.031	0.002	0.002	0.000	0.000	0.000	0.000
14	A	77	GLN	0	-0.038	-0.017	18.679	0.015	0.015	0.000	0.000	0.000	0.000
15	A	78	GLN	0	0.100	0.078	21.230	0.016	0.016	0.000	0.000	0.000	0.000
16	A	79	GLY	0	-0.026	-0.010	20.953	0.014	0.014	0.000	0.000	0.000	0.000
17	A	80	GLU	-1	-0.897	-0.969	18.191	-0.263	-0.263	0.000	0.000	0.000	0.000
18	A	81	GLU	-1	-0.907	-0.947	22.195	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	82	ALA	0	-0.026	-0.020	25.372	0.017	0.017	0.000	0.000	0.000	0.000
20	A	83	MET	0	-0.028	-0.016	22.121	0.007	0.007	0.000	0.000	0.000	0.000
21	A	84	GLN	0	0.004	-0.007	22.785	0.027	0.027	0.000	0.000	0.000	0.000
22	A	85	LYS	1	0.881	0.934	26.809	0.085	0.085	0.000	0.000	0.000	0.000
23	A	86	ALA	0	-0.001	0.009	28.945	0.009	0.009	0.000	0.000	0.000	0.000
24	A	87	LEU	0	0.015	-0.005	25.483	0.008	0.008	0.000	0.000	0.000	0.000
25	A	88	GLY	0	0.017	0.018	29.971	0.009	0.009	0.000	0.000	0.000	0.000
26	A	89	ILE	0	-0.049	-0.025	32.271	0.008	0.008	0.000	0.000	0.000	0.000
27	A	90	LEU	0	-0.055	-0.034	31.113	0.005	0.005	0.000	0.000	0.000	0.000
28	A	91	SER	0	-0.019	-0.010	32.639	0.005	0.005	0.000	0.000	0.000	0.000
29	A	92	ASN	0	-0.054	-0.007	34.545	0.007	0.007	0.000	0.000	0.000	0.000
30	A	93	GLN	0	0.071	0.015	37.935	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	94	GLU	-1	-0.928	-0.962	39.613	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	95	GLY	0	0.020	-0.004	43.242	0.000	0.000	0.000	0.000	0.000	0.000
33	A	96	TRP	0	-0.048	-0.019	37.640	0.001	0.001	0.000	0.000	0.000	0.000
34	A	97	LYN	0	0.006	0.007	44.289	0.001	0.001	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.864	0.894	45.839	0.036	0.036	0.000	0.000	0.000	0.000
36	A	99	GLU	-1	-0.836	-0.894	45.701	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	100	SER	0	-0.006	-0.005	46.365	0.001	0.001	0.000	0.000	0.000	0.000
38	A	101	GLN	0	-0.031	-0.021	47.095	0.000	0.000	0.000	0.000	0.000	0.000
39	A	102	GLN	0	0.005	0.008	45.709	0.002	0.002	0.000	0.000	0.000	0.000
40	A	103	ASP	-1	-0.821	-0.905	48.261	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	104	ASN	0	-0.055	-0.026	44.855	0.002	0.002	0.000	0.000	0.000	0.000
42	A	105	GLY	0	-0.009	0.001	45.152	0.000	0.000	0.000	0.000	0.000	0.000
43	A	106	ASP	-1	-0.804	-0.869	42.645	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.909	0.957	42.482	0.047	0.047	0.000	0.000	0.000	0.000
45	A	108	VAL	0	0.029	0.031	41.859	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	109	MET	0	-0.010	-0.003	41.562	0.004	0.004	0.000	0.000	0.000	0.000
47	A	110	SER	0	0.055	0.026	42.113	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	111	LYS	1	0.865	0.943	40.310	0.051	0.051	0.000	0.000	0.000	0.000
49	A	112	VAL	0	-0.005	0.003	42.188	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	113	VAL	0	-0.037	-0.014	37.217	0.003	0.003	0.000	0.000	0.000	0.000
51	A	114	PRO	0	-0.005	-0.008	40.311	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	115	ASP	-1	-0.818	-0.903	36.372	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.019	-0.001	35.309	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	117	GLY	0	0.105	0.044	38.414	0.002	0.002	0.000	0.000	0.000	0.000
55	A	118	LYS	1	0.699	0.857	41.122	0.055	0.055	0.000	0.000	0.000	0.000
56	A	119	VAL	0	-0.016	0.005	37.214	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	120	PHE	0	0.011	-0.002	38.849	0.006	0.006	0.000	0.000	0.000	0.000
58	A	121	ARG	1	0.823	0.918	36.589	0.054	0.054	0.000	0.000	0.000	0.000
59	A	122	LEU	0	0.029	0.028	37.138	0.005	0.005	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.851	-0.908	37.220	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	124	VAL	0	0.061	0.026	37.175	0.004	0.004	0.000	0.000	0.000	0.000
62	A	125	VAL	0	-0.019	-0.008	36.934	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	126	VAL	0	0.029	0.014	34.738	0.002	0.002	0.000	0.000	0.000	0.000
64	A	127	ASP	-1	-0.878	-0.933	36.968	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	128	GLN	0	-0.002	-0.011	34.232	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	129	PRO	0	0.041	0.017	30.952	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	130	MET	0	0.010	0.019	25.009	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	131	GLU	-1	-0.906	-0.974	22.523	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	132	ARG	1	0.896	0.947	26.249	0.072	0.072	0.000	0.000	0.000	0.000
70	A	133	LEU	0	0.024	0.005	28.780	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	134	TYR	0	0.003	0.006	19.828	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.834	-0.907	24.304	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	136	GLU	-1	-0.834	-0.919	25.244	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	137	LEU	0	-0.060	-0.025	27.601	0.003	0.003	0.000	0.000	0.000	0.000
75	A	138	VAL	0	-0.055	-0.046	22.589	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	139	GLU	-1	-0.990	-0.977	20.800	-0.220	-0.220	0.000	0.000	0.000	0.000
77	A	140	ARG	1	0.782	0.867	23.070	0.121	0.121	0.000	0.000	0.000	0.000
78	A	141	MET	0	0.018	0.017	24.547	0.010	0.010	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.821	-0.894	25.107	-0.194	-0.194	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.010	0.008	28.056	0.007	0.007	0.000	0.000	0.000	0.000
81	A	144	MET	0	-0.024	-0.015	30.561	0.009	0.009	0.000	0.000	0.000	0.000
82	A	145	GLY	0	-0.013	-0.016	32.308	0.006	0.006	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.902	-0.921	33.791	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	147	TRP	0	-0.073	-0.032	32.203	0.009	0.009	0.000	0.000	0.000	0.000
85	A	148	ASN	0	0.016	-0.012	35.990	0.007	0.007	0.000	0.000	0.000	0.000
86	A	149	PRO	0	0.060	0.034	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	150	ASN	0	-0.068	-0.030	39.113	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	151	VAL	0	-0.052	-0.020	34.628	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.951	0.985	37.183	0.091	0.091	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.917	-0.976	32.397	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	154	ILE	0	-0.017	0.004	28.325	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	155	LYS	1	0.878	0.942	27.722	0.163	0.163	0.000	0.000	0.000	0.000
93	A	156	VAL	0	-0.030	-0.037	21.165	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.036	-0.002	23.877	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	158	GLN	0	0.034	0.010	17.139	0.026	0.026	0.000	0.000	0.000	0.000
96	A	159	LYS	1	0.944	0.975	16.235	0.379	0.379	0.000	0.000	0.000	0.000
97	A	160	ILE	0	0.004	0.009	14.301	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	161	GLY	0	0.035	0.032	10.995	0.014	0.014	0.000	0.000	0.000	0.000
99	A	162	LYS	1	0.895	0.932	7.689	1.346	1.346	0.000	0.000	0.000	0.000
100	A	163	ASP	-1	-0.762	-0.858	12.847	-0.366	-0.366	0.000	0.000	0.000	0.000
101	A	164	THR	0	0.019	0.007	16.108	0.052	0.052	0.000	0.000	0.000	0.000
102	A	165	PHE	0	-0.013	-0.022	17.307	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	166	ILE	0	-0.002	0.016	19.876	0.031	0.031	0.000	0.000	0.000	0.000
104	A	167	THR	0	-0.060	-0.021	23.155	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	168	HIS	0	0.005	-0.038	26.104	0.002	0.002	0.000	0.000	0.000	0.000
106	A	169	GLU	-1	-0.854	-0.909	29.628	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	170	LEU	0	0.037	0.012	31.960	0.008	0.008	0.000	0.000	0.000	0.000
108	A	171	ALA	0	0.015	0.004	35.372	0.001	0.001	0.000	0.000	0.000	0.000
109	A	172	ALA	0	-0.011	0.003	37.957	0.002	0.002	0.000	0.000	0.000	0.000
110	A	173	GLU	-1	-0.901	-0.953	41.422	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	174	ALA	0	0.013	0.004	44.321	0.001	0.001	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.060	-0.028	45.729	0.002	0.002	0.000	0.000	0.000	0.000
113	A	176	GLY	0	0.032	0.027	47.883	0.003	0.003	0.000	0.000	0.000	0.000
114	A	177	ASN	0	-0.032	-0.027	48.724	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	178	LEU	0	-0.020	-0.014	50.648	0.001	0.001	0.000	0.000	0.000	0.000
116	A	179	VAL	0	-0.069	-0.023	45.182	0.000	0.000	0.000	0.000	0.000	0.000
117	A	180	GLY	0	0.017	0.008	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	181	PRO	0	0.058	0.017	42.411	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	182	ARG	1	0.843	0.916	39.391	0.076	0.076	0.000	0.000	0.000	0.000
120	A	183	ASP	-1	-0.766	-0.841	35.266	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	184	PHE	0	-0.012	-0.008	32.539	0.003	0.003	0.000	0.000	0.000	0.000
122	A	185	VAL	0	0.037	0.021	28.297	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	186	SER	0	-0.020	-0.006	28.045	0.009	0.009	0.000	0.000	0.000	0.000
124	A	187	VAL	0	0.014	0.027	21.900	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	188	ARG	1	0.829	0.896	22.808	0.202	0.202	0.000	0.000	0.000	0.000
126	A	189	CYS	0	0.001	0.014	19.130	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	190	ALA	0	0.011	0.023	19.460	0.033	0.033	0.000	0.000	0.000	0.000
128	A	191	LYS	1	0.867	0.924	16.163	0.294	0.294	0.000	0.000	0.000	0.000
129	A	192	ARG	1	0.914	0.909	15.478	0.366	0.366	0.000	0.000	0.000	0.000
130	A	193	ARG	1	0.880	0.958	18.964	0.110	0.110	0.000	0.000	0.000	0.000
131	A	194	GLY	0	0.018	0.008	20.305	0.021	0.021	0.000	0.000	0.000	0.000
132	A	195	SER	0	0.003	0.006	21.188	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	196	THR	0	0.031	0.008	24.010	0.001	0.001	0.000	0.000	0.000	0.000
134	A	197	CYS	0	-0.005	0.006	22.892	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	198	VAL	0	-0.032	-0.029	23.088	0.017	0.017	0.000	0.000	0.000	0.000
136	A	199	LEU	0	-0.012	0.018	23.214	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	200	ALA	0	-0.031	-0.022	23.768	0.019	0.019	0.000	0.000	0.000	0.000
138	A	201	GLY	0	0.066	0.004	25.469	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	202	MET	0	-0.044	-0.004	26.725	0.018	0.018	0.000	0.000	0.000	0.000
140	A	203	ALA	0	-0.001	-0.003	28.169	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	204	THR	0	-0.029	-0.024	25.477	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	205	ASP	-1	-0.855	-0.918	28.022	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	206	PHE	0	-0.015	-0.003	22.753	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	207	GLY	0	0.042	0.011	27.631	0.007	0.007	0.000	0.000	0.000	0.000
145	A	208	ASN	0	-0.082	-0.035	25.103	0.020	0.020	0.000	0.000	0.000	0.000
146	A	209	MET	0	-0.033	0.006	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	210	PRO	0	0.048	0.029	30.707	0.002	0.002	0.000	0.000	0.000	0.000
148	A	211	GLU	-1	-0.913	-0.951	33.899	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	212	GLN	0	0.001	-0.019	34.088	0.005	0.005	0.000	0.000	0.000	0.000
150	A	213	LYS	1	0.937	0.955	38.961	0.075	0.075	0.000	0.000	0.000	0.000
151	A	214	GLY	0	-0.007	-0.005	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	215	VAL	0	-0.033	-0.008	39.105	0.003	0.003	0.000	0.000	0.000	0.000
153	A	216	ILE	0	-0.016	0.004	40.773	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	217	ARG	1	0.854	0.899	33.136	0.121	0.121	0.000	0.000	0.000	0.000
155	A	218	ALA	0	-0.030	0.011	37.672	0.004	0.004	0.000	0.000	0.000	0.000
156	A	219	GLU	-1	-0.773	-0.880	34.633	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	220	HIS	1	0.820	0.898	31.965	0.126	0.126	0.000	0.000	0.000	0.000
158	A	221	GLY	0	0.082	0.041	32.600	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	222	PRO	0	-0.003	-0.026	30.311	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	223	THR	0	-0.063	-0.013	30.080	0.012	0.012	0.000	0.000	0.000	0.000
161	A	224	CYS	0	-0.055	-0.023	28.088	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	225	MET	0	0.014	0.001	28.191	0.013	0.013	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.028	-0.010	27.826	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	227	LEU	0	0.016	0.015	26.603	0.009	0.009	0.000	0.000	0.000	0.000
165	A	228	HIS	0	0.023	-0.003	28.045	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	229	PRO	0	0.046	0.034	28.784	0.004	0.004	0.000	0.000	0.000	0.000
167	A	230	LEU	0	-0.029	-0.006	31.750	0.003	0.003	0.000	0.000	0.000	0.000
168	A	231	ALA	0	-0.008	-0.016	35.133	0.002	0.002	0.000	0.000	0.000	0.000
169	A	232	GLY	0	0.025	0.016	36.726	0.003	0.003	0.000	0.000	0.000	0.000
170	A	233	SER	0	-0.044	-0.036	36.349	0.001	0.001	0.000	0.000	0.000	0.000
171	A	234	PRO	0	0.057	0.025	32.008	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	235	SER	0	-0.020	-0.005	32.829	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	236	LYS	1	0.852	0.937	35.334	0.039	0.039	0.000	0.000	0.000	0.000
174	A	237	THR	0	0.023	0.012	30.927	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	238	LYS	1	0.764	0.864	33.555	0.066	0.066	0.000	0.000	0.000	0.000
176	A	239	LEU	0	0.031	0.021	32.183	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	240	THR	0	-0.043	-0.038	32.553	0.006	0.006	0.000	0.000	0.000	0.000
178	A	241	TRP	0	0.042	0.016	32.254	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	242	LEU	0	-0.029	-0.003	32.733	0.007	0.007	0.000	0.000	0.000	0.000
180	A	243	LEU	0	0.006	0.000	33.344	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	244	SER	0	0.016	-0.001	34.624	0.007	0.007	0.000	0.000	0.000	0.000
182	A	245	ILE	0	-0.015	-0.011	35.297	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	246	ASP	-1	-0.828	-0.910	37.714	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	247	LEU	0	0.000	-0.020	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	248	LYS	1	0.880	0.958	38.459	0.085	0.085	0.000	0.000	0.000	0.000
186	A	249	GLY	0	0.001	-0.012	43.130	0.000	0.000	0.000	0.000	0.000	0.000
187	A	250	TRP	0	-0.002	-0.004	46.345	0.000	0.000	0.000	0.000	0.000	0.000
188	A	251	LEU	0	-0.052	-0.015	46.238	0.002	0.002	0.000	0.000	0.000	0.000
189	A	252	PRO	0	0.044	0.019	49.904	0.000	0.000	0.000	0.000	0.000	0.000
190	A	253	LYS	1	1.022	1.003	49.351	0.042	0.042	0.000	0.000	0.000	0.000
191	A	254	SER	0	-0.015	-0.008	49.429	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	255	ILE	0	0.060	0.018	48.979	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	256	ILE	0	0.037	0.021	44.600	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	257	ASN	0	0.000	-0.008	45.548	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	258	GLN	0	0.047	0.025	46.041	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	259	VAL	0	0.017	0.021	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	260	LEU	0	0.050	0.029	40.218	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	261	SER	0	-0.027	-0.025	41.737	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	262	GLN	0	-0.033	-0.032	43.320	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	263	THR	0	0.022	0.020	39.212	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	264	GLN	0	-0.054	-0.029	36.805	0.001	0.001	0.000	0.000	0.000	0.000
202	A	265	VAL	0	-0.018	-0.021	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	266	ASP	-1	-0.849	-0.920	42.149	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	267	PHE	0	-0.007	-0.013	32.711	0.000	0.000	0.000	0.000	0.000	0.000
205	A	268	ALA	0	-0.002	-0.002	37.880	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	269	ASN	0	-0.016	-0.006	39.188	0.001	0.001	0.000	0.000	0.000	0.000
207	A	270	HIS	0	0.030	0.005	39.036	0.002	0.002	0.000	0.000	0.000	0.000
208	A	271	LEU	0	0.042	0.033	33.078	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	272	ARG	1	0.780	0.837	36.734	0.057	0.057	0.000	0.000	0.000	0.000
210	A	273	LYS	1	0.880	0.950	38.931	0.067	0.067	0.000	0.000	0.000	0.000
211	A	274	ARG	1	0.860	0.923	33.891	0.098	0.098	0.000	0.000	0.000	0.000
212	A	275	LEU	0	-0.077	-0.033	32.845	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	276	GLU	-1	-0.851	-0.905	36.300	-0.057	-0.057	0.000	0.000	0.000	0.000

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