FMO DATABASE

FMODB ID: K9N83

Calculation Name: 1SPX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SPX

Chain ID: A

ChEMBL ID:

UniProt ID: Q18946

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	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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2742801.786441
FMO2-HF: Nuclear repulsion	2655513.122754
FMO2-HF: Total energy	-87288.663687
FMO2-MP2: Total energy	-87546.178814

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-28.737	-27.885	18.679	-9.551	-9.982	-0.085

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.035

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	4	PHE	0	-0.024	-0.035	3.253	-4.471	-2.624	0.059	-0.973	-0.933	0.000
4	A	5	ALA	0	0.086	0.057	3.079	-0.147	0.753	0.034	-0.389	-0.545	0.002
5	A	6	GLU	-1	-0.956	-0.976	4.442	0.541	0.685	-0.001	-0.015	-0.128	0.000
6	A	7	LYS	1	0.816	0.926	7.298	1.458	1.458	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.014	0.012	8.948	-0.272	-0.272	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.003	-0.006	11.311	0.098	0.098	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.012	0.015	13.050	0.051	0.051	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.001	0.003	12.574	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.025	0.016	16.658	0.071	0.071	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.039	0.024	19.871	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.001	-0.020	17.533	0.027	0.027	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.011	0.014	19.373	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.042	-0.034	21.430	0.044	0.044	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.086	0.035	20.276	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.042	0.039	17.908	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.064	0.045	16.492	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.851	0.922	15.741	0.378	0.378	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.011	0.006	14.432	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.009	-0.018	12.172	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.009	-0.001	10.863	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.021	0.007	10.581	-0.268	-0.268	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.073	-0.024	6.985	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.037	-0.006	6.431	-0.777	-0.777	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.004	0.006	6.081	-1.115	-1.115	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.914	0.958	5.270	1.396	1.396	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.844	-0.904	2.205	-10.675	-7.378	4.709	-3.666	-4.341	-0.029
29	A	30	GLY	0	0.018	0.027	1.736	-14.729	-20.173	13.878	-4.486	-3.948	-0.058
30	A	31	ALA	0	-0.041	-0.010	3.739	1.650	1.758	0.000	-0.022	-0.087	0.000
31	A	32	LYS	1	0.840	0.930	6.638	1.809	1.809	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.003	-0.007	9.720	0.042	0.042	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.025	0.012	12.308	0.164	0.164	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.025	-0.004	15.085	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.009	-0.016	17.704	0.072	0.072	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.005	-0.013	21.451	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.864	0.913	24.709	0.251	0.251	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.006	0.011	26.905	0.014	0.014	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.067	0.021	26.011	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.892	-0.942	25.113	-0.258	-0.258	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.930	0.957	24.480	0.258	0.258	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.007	0.006	20.102	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.809	-0.881	20.342	-0.475	-0.475	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.873	-0.919	20.377	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.061	-0.046	16.419	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.847	0.916	16.086	0.348	0.348	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.019	-0.027	15.960	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.046	-0.041	15.283	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.025	-0.011	10.926	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.024	-0.010	11.681	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.012	-0.003	13.545	0.047	0.047	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.077	-0.032	9.584	0.048	0.048	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.004	0.004	9.172	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.065	-0.016	7.546	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.027	0.004	9.939	0.094	0.094	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.781	-0.906	12.064	-0.524	-0.524	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.042	-0.016	13.872	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.006	0.011	7.744	0.119	0.119	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.010	-0.004	11.439	-0.168	-0.168	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.011	-0.016	14.194	0.165	0.165	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.028	0.003	17.319	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.003	0.017	19.908	0.045	0.045	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.007	0.003	22.607	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.038	0.028	25.691	0.025	0.025	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.800	-0.862	27.372	-0.265	-0.265	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.067	0.038	24.981	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.062	-0.051	27.766	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.078	-0.043	30.978	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.841	-0.919	30.594	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.094	0.037	30.355	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.001	0.009	28.595	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.046	-0.048	25.956	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.805	-0.890	25.358	-0.291	-0.291	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.907	-0.923	25.165	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.039	-0.007	20.833	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.020	-0.004	20.999	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.012	-0.031	21.649	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.003	-0.020	21.339	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.004	0.005	16.329	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.039	-0.008	17.605	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.017	-0.004	19.841	0.014	0.014	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.865	0.926	17.317	0.492	0.492	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.023	-0.024	13.741	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.004	0.019	15.226	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.786	0.878	11.680	0.946	0.946	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.014	-0.001	15.574	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.760	-0.851	12.447	-0.880	-0.880	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.009	0.006	10.292	0.008	0.008	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.009	0.009	14.691	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.024	0.017	14.209	0.044	0.044	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.010	-0.003	17.389	0.017	0.017	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.037	-0.036	19.612	0.053	0.053	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.009	0.023	21.622	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.018	0.007	25.034	0.019	0.019	0.000	0.000	0.000	0.000
95	A	109	GLN	0	0.064	0.043	41.003	0.004	0.004	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.047	-0.044	44.152	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	111	ILE	0	0.071	0.027	43.250	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.780	-0.871	42.649	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	113	SER	0	-0.031	-0.022	39.877	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	114	TYR	0	-0.006	0.015	38.479	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	115	ASP	-1	-0.871	-0.936	38.053	-0.154	-0.154	0.000	0.000	0.000	0.000
102	A	116	ALA	0	-0.051	-0.029	36.910	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	117	THR	0	-0.040	-0.027	33.783	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.052	0.022	33.210	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	119	ASN	0	-0.003	0.001	33.201	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.008	-0.009	28.690	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	121	ASN	0	-0.041	-0.039	28.799	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.024	0.018	28.698	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	123	ARG	1	0.925	0.959	30.072	0.191	0.191	0.000	0.000	0.000	0.000
110	A	124	SER	0	-0.018	-0.014	28.239	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.024	0.027	24.868	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.006	0.019	26.390	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	127	ALA	0	-0.030	-0.007	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.047	0.020	22.184	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	THR	0	0.012	-0.019	23.445	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.901	0.945	24.883	0.219	0.219	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.781	0.892	26.232	0.273	0.273	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.030	0.011	21.118	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.024	0.007	22.266	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	134	PRO	0	0.037	0.025	23.466	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	135	HIS	0	0.035	0.025	20.283	0.002	0.002	0.000	0.000	0.000	0.000
122	A	136	LEU	0	0.003	0.008	17.395	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	137	SER	0	-0.011	-0.010	19.591	0.001	0.001	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.075	-0.043	20.972	0.028	0.028	0.000	0.000	0.000	0.000
125	A	139	THR	0	-0.048	-0.038	15.659	0.027	0.027	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.878	0.942	16.371	0.149	0.149	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.036	0.034	15.610	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.830	-0.899	13.663	-0.535	-0.535	0.000	0.000	0.000	0.000
129	A	143	ILE	0	-0.024	-0.004	16.757	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.001	-0.002	15.323	0.031	0.031	0.000	0.000	0.000	0.000
131	A	145	ASN	0	-0.013	-0.023	18.521	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.003	-0.003	18.309	0.013	0.013	0.000	0.000	0.000	0.000
133	A	147	SER	0	0.011	-0.019	22.367	0.028	0.028	0.000	0.000	0.000	0.000
134	A	148	SER	0	-0.006	-0.021	25.258	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	149	ILE	0	0.005	0.013	27.109	0.012	0.012	0.000	0.000	0.000	0.000
136	A	150	ALA	0	-0.008	-0.010	29.454	0.018	0.018	0.000	0.000	0.000	0.000
137	A	151	SER	0	-0.034	-0.020	29.835	0.021	0.021	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.042	0.011	31.764	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.029	-0.012	33.250	0.004	0.004	0.000	0.000	0.000	0.000
140	A	154	HIS	1	0.837	0.909	32.888	0.162	0.162	0.000	0.000	0.000	0.000
141	A	155	ALA	0	0.030	0.023	37.739	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	156	THR	0	0.004	-0.011	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	PRO	0	0.009	0.011	37.816	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	158	ASP	-1	-0.868	-0.933	37.640	-0.130	-0.130	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.024	-0.012	33.589	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	160	PRO	0	-0.001	0.026	36.416	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.007	-0.035	37.618	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	162	TYR	0	-0.009	-0.009	27.519	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.024	-0.006	32.623	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	164	ILE	0	0.005	0.012	33.517	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	165	ALA	0	0.006	0.009	32.475	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	166	LYS	1	0.843	0.928	25.750	0.315	0.315	0.000	0.000	0.000	0.000
153	A	167	ALA	0	0.031	0.020	29.649	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.036	-0.013	32.020	0.002	0.002	0.000	0.000	0.000	0.000
155	A	169	ILE	0	0.005	0.005	25.975	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.736	-0.811	26.903	-0.272	-0.272	0.000	0.000	0.000	0.000
157	A	171	GLN	0	-0.005	0.002	28.614	0.004	0.004	0.000	0.000	0.000	0.000
158	A	172	TYR	0	0.006	-0.001	25.738	0.015	0.015	0.000	0.000	0.000	0.000
159	A	173	THR	0	0.004	0.005	23.851	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	174	ARG	1	0.839	0.907	26.627	0.185	0.185	0.000	0.000	0.000	0.000
161	A	175	ASN	0	-0.017	-0.005	28.805	0.014	0.014	0.000	0.000	0.000	0.000
162	A	176	THR	0	-0.006	-0.035	26.557	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	177	ALA	0	0.002	0.009	25.031	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.006	0.003	25.973	0.007	0.007	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.862	-0.924	29.018	-0.185	-0.185	0.000	0.000	0.000	0.000
166	A	180	LEU	0	0.007	-0.012	24.349	0.001	0.001	0.000	0.000	0.000	0.000
167	A	181	ILE	0	-0.003	0.017	22.232	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	182	GLN	0	-0.073	-0.037	24.961	0.021	0.021	0.000	0.000	0.000	0.000
169	A	183	HIS	0	-0.072	-0.027	25.393	0.011	0.011	0.000	0.000	0.000	0.000
170	A	184	GLY	0	-0.041	-0.022	22.348	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	185	ILE	0	-0.034	-0.014	20.075	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.768	0.882	15.376	0.515	0.515	0.000	0.000	0.000	0.000
173	A	187	VAL	0	0.015	0.002	19.528	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	188	ASN	0	-0.019	-0.019	18.714	0.082	0.082	0.000	0.000	0.000	0.000
175	A	189	SER	0	-0.021	-0.014	21.223	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	190	ILE	0	0.018	0.019	17.062	0.006	0.006	0.000	0.000	0.000	0.000
177	A	191	SER	0	-0.002	-0.006	21.718	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	PRO	0	-0.004	0.009	22.067	0.022	0.022	0.000	0.000	0.000	0.000
179	A	193	GLY	0	0.023	-0.002	23.930	0.022	0.022	0.000	0.000	0.000	0.000
180	A	194	LEU	0	-0.017	-0.001	26.187	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	195	VAL	0	-0.001	-0.005	21.736	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.002	0.000	24.291	0.013	0.013	0.000	0.000	0.000	0.000
183	A	197	THR	0	-0.016	-0.031	21.915	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	198	GLY	0	0.000	0.011	21.468	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.039	0.008	33.480	0.002	0.002	0.000	0.000	0.000	0.000
186	A	214	TYR	0	0.061	0.016	37.526	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	215	SER	0	0.050	0.034	38.920	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	216	THR	0	0.024	0.018	35.306	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	MET	0	-0.004	-0.002	30.891	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	218	ALA	0	-0.008	0.001	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	219	THR	0	0.038	0.003	37.095	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	MET	0	-0.061	-0.013	29.027	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.842	0.891	30.305	0.092	0.092	0.000	0.000	0.000	0.000
194	A	222	GLU	-1	-0.960	-0.960	33.795	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	223	CYS	0	-0.031	-0.011	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.039	0.000	27.721	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	225	PRO	0	0.050	0.035	30.730	0.004	0.004	0.000	0.000	0.000	0.000
198	A	226	ALA	0	-0.020	0.001	25.797	0.009	0.009	0.000	0.000	0.000	0.000
199	A	227	GLY	0	-0.019	-0.003	27.469	0.004	0.004	0.000	0.000	0.000	0.000
200	A	228	VAL	0	-0.026	-0.015	23.962	0.008	0.008	0.000	0.000	0.000	0.000
201	A	229	MET	0	-0.003	0.012	25.908	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	230	GLY	0	0.081	0.052	22.641	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	231	GLN	0	-0.008	-0.010	18.758	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	232	PRO	0	-0.013	-0.020	18.065	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	233	GLN	0	0.048	0.005	14.210	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	234	ASP	-1	-0.803	-0.886	14.426	-0.437	-0.437	0.000	0.000	0.000	0.000
207	A	235	ILE	0	-0.025	-0.019	16.155	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	236	ALA	0	0.001	0.013	12.490	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	237	GLU	-1	-0.765	-0.880	9.089	-1.440	-1.440	0.000	0.000	0.000	0.000
210	A	238	VAL	0	-0.024	0.005	12.307	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	239	ILE	0	-0.015	-0.017	12.991	0.019	0.019	0.000	0.000	0.000	0.000
212	A	240	ALA	0	-0.001	-0.004	8.548	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	241	PHE	0	-0.008	-0.009	10.507	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.010	-0.003	12.207	0.081	0.081	0.000	0.000	0.000	0.000
215	A	243	ALA	0	0.008	0.021	11.068	0.084	0.084	0.000	0.000	0.000	0.000
216	A	244	ASP	-1	-0.760	-0.857	7.426	-1.089	-1.089	0.000	0.000	0.000	0.000
217	A	245	ARG	1	0.830	0.882	10.731	0.689	0.689	0.000	0.000	0.000	0.000
218	A	246	LYS	1	0.800	0.877	6.490	0.548	0.548	0.000	0.000	0.000	0.000
219	A	247	THR	0	-0.014	-0.006	9.601	0.086	0.086	0.000	0.000	0.000	0.000
220	A	248	SER	0	-0.026	-0.022	12.356	0.054	0.054	0.000	0.000	0.000	0.000
221	A	249	SER	0	0.002	-0.003	15.183	0.009	0.009	0.000	0.000	0.000	0.000
222	A	250	TYR	0	-0.019	-0.009	16.826	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	251	ILE	0	-0.036	0.001	17.827	0.010	0.010	0.000	0.000	0.000	0.000
224	A	252	ILE	0	0.020	0.012	19.812	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	253	GLY	0	0.031	0.001	22.581	0.028	0.028	0.000	0.000	0.000	0.000
226	A	254	HIS	0	0.005	0.016	21.978	0.017	0.017	0.000	0.000	0.000	0.000
227	A	255	GLN	0	-0.010	0.000	23.556	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	256	LEU	0	-0.011	-0.010	18.751	0.023	0.023	0.000	0.000	0.000	0.000
229	A	257	VAL	0	0.022	0.013	22.463	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	258	VAL	0	-0.027	-0.016	19.636	0.001	0.001	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.750	-0.870	22.853	-0.200	-0.200	0.000	0.000	0.000	0.000
232	A	260	GLY	0	0.036	0.025	25.057	0.011	0.011	0.000	0.000	0.000	0.000
233	A	261	GLY	0	0.039	0.008	26.416	0.018	0.018	0.000	0.000	0.000	0.000
234	A	262	SER	0	-0.002	-0.037	29.517	0.006	0.006	0.000	0.000	0.000	0.000
235	A	263	SER	0	-0.108	-0.076	29.703	0.009	0.009	0.000	0.000	0.000	0.000
236	A	264	LEU	0	-0.011	0.003	30.077	0.006	0.006	0.000	0.000	0.000	0.000
237	A	265	ILE	0	-0.077	-0.025	33.833	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)