FMO DATABASE

FMODB ID: LZ4N9

Calculation Name: 4PSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PSJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3102352.650683
FMO2-HF: Nuclear repulsion	3006339.046477
FMO2-HF: Total energy	-96013.604206
FMO2-MP2: Total energy	-96300.855047

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:9:THR)

Summations of interaction energy for fragment #1(A:9: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.
-2.373	-0.020999999999999	11.887	-5.978	-8.26	-0.026

Interaction energy analysis for fragmet #1(A:9:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.019

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	11	THR	0	0.006	-0.011	3.776	-0.749	1.655	-0.005	-1.189	-1.210	0.006
4	A	12	VAL	0	0.003	0.005	5.715	0.899	0.899	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.020	-0.006	8.515	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.007	-0.008	8.792	0.016	0.016	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.017	-0.017	10.761	0.084	0.084	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.061	0.041	11.607	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.808	0.890	11.954	0.322	0.322	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.047	-0.021	11.741	0.096	0.096	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.039	-0.004	6.316	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	20	PHE	0	-0.005	-0.003	8.252	0.039	0.039	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.016	0.007	11.545	0.065	0.065	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.735	-0.855	14.433	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.801	-0.911	16.655	-0.288	-0.288	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.037	0.034	19.031	0.005	0.005	0.000	0.000	0.000	0.000
17	A	25	PHE	0	0.014	0.009	11.153	0.024	0.024	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.014	0.002	14.552	0.001	0.001	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.795	-0.885	15.582	-0.162	-0.162	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.021	-0.018	16.312	0.030	0.030	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.000	0.001	11.401	0.046	0.046	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.774	0.882	14.647	0.177	0.177	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.009	0.009	16.936	0.015	0.015	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.068	-0.035	14.940	0.028	0.028	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.029	0.013	10.939	0.013	0.013	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.808	0.906	15.640	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.795	0.902	13.999	0.355	0.355	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.885	0.915	18.753	0.291	0.291	0.000	0.000	0.000	0.000
29	A	37	SER	0	0.004	-0.014	19.946	0.021	0.021	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.070	0.035	16.943	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.003	0.002	16.152	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.812	-0.891	16.723	-0.352	-0.352	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.015	-0.005	12.995	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.005	0.007	8.905	0.160	0.160	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.002	-0.035	8.221	-0.268	-0.268	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.055	-0.002	2.342	-3.645	-2.410	3.871	-2.578	-2.528	-0.021
37	A	45	ASN	0	-0.005	-0.006	5.380	0.522	0.600	-0.001	-0.001	-0.075	0.000
38	A	46	GLU	-1	-0.741	-0.825	8.662	-0.323	-0.323	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.020	0.024	4.795	0.028	0.073	-0.001	-0.004	-0.040	0.000
40	A	48	ASN	0	0.022	0.007	5.057	0.616	0.616	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.067	-0.033	7.863	0.006	0.006	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.027	-0.008	10.182	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.756	-0.861	12.173	0.518	0.518	0.000	0.000	0.000	0.000
44	A	52	GLN	0	-0.066	-0.033	14.315	0.024	0.024	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.005	0.000	12.849	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.042	-0.034	17.443	0.014	0.014	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.052	0.037	19.168	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.051	0.023	21.147	0.002	0.002	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.058	-0.027	24.033	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.012	0.005	21.749	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.815	-0.894	22.897	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.025	0.004	17.458	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.813	0.884	19.403	0.151	0.151	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.005	-0.008	14.918	0.013	0.013	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.031	0.015	13.097	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.041	0.032	7.929	0.257	0.257	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.059	0.015	6.980	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.024	-0.022	6.630	0.101	0.101	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.048	0.013	5.339	0.082	0.082	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.053	-0.009	2.246	-0.181	-1.798	8.024	-2.182	-4.225	-0.011
61	A	69	LEU	0	-0.023	-0.001	4.087	-0.426	-0.279	0.000	-0.017	-0.130	0.000
62	A	70	PRO	0	0.028	0.015	4.737	-0.325	-0.265	-0.001	-0.007	-0.052	0.000
63	A	71	ASN	0	0.000	-0.008	7.410	-0.118	-0.118	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.025	-0.003	10.527	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.890	0.929	13.022	-0.326	-0.326	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.012	0.005	16.077	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.023	0.013	14.688	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.056	-0.024	18.260	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.045	0.024	16.185	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.034	0.043	20.856	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.004	-0.017	24.536	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	80	ASN	0	-0.104	-0.056	21.890	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.806	0.869	22.807	0.057	0.057	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.002	0.016	17.651	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	83	HIS	0	-0.042	-0.025	20.393	0.006	0.006	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.779	-0.869	15.971	0.073	0.073	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.024	-0.025	16.105	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.018	-0.035	14.296	0.067	0.067	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.051	-0.022	10.257	0.086	0.086	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.007	-0.015	10.354	0.161	0.161	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.800	0.902	12.884	-0.531	-0.531	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.779	-0.859	8.769	0.886	0.886	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.031	-0.003	9.317	0.271	0.271	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.006	-0.015	10.530	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.065	-0.030	10.523	-0.187	-0.187	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.033	-0.001	13.945	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.052	0.041	15.977	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	96	TRP	0	-0.051	-0.024	19.532	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.041	0.022	17.836	0.018	0.018	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.014	-0.004	20.798	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.055	0.018	18.601	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.023	-0.008	22.690	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.009	-0.004	25.953	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.058	-0.007	22.743	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.855	0.905	24.570	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	104	ILE	0	0.047	0.037	21.577	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.835	-0.924	24.831	0.012	0.012	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.860	0.919	24.980	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.032	0.014	22.134	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	PRO	0	0.005	0.000	19.611	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	109	GLN	0	0.089	0.034	21.742	0.032	0.032	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.036	0.022	20.035	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.081	-0.033	16.307	0.048	0.048	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.055	-0.012	17.222	0.045	0.045	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.905	-0.922	16.798	0.468	0.468	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.017	-0.029	13.009	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.051	-0.005	14.155	0.050	0.050	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.045	0.017	16.715	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.031	-0.014	16.678	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.068	-0.020	19.080	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	119	THR	0	0.017	-0.003	20.602	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	120	GLN	0	-0.059	-0.017	23.394	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.043	0.031	21.987	0.020	0.020	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.017	0.016	24.507	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.067	0.021	22.784	0.003	0.003	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.044	-0.020	26.373	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.015	-0.030	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.066	-0.023	25.674	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	127	GLN	0	0.039	0.017	28.616	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.013	0.019	26.200	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	THR	0	0.040	0.016	29.872	0.003	0.003	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.042	-0.021	30.971	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.011	0.000	27.864	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.004	0.005	26.058	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.029	0.016	29.075	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	GLY	0	0.106	0.053	27.829	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.100	-0.029	23.400	0.018	0.018	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.008	-0.021	23.688	0.019	0.019	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.909	-0.938	24.657	0.225	0.225	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.029	-0.002	19.952	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.072	-0.023	20.553	0.018	0.018	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.049	0.021	23.588	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.041	-0.028	22.106	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.050	-0.014	24.105	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	143	THR	0	0.002	-0.004	26.171	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.061	-0.029	27.957	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.042	0.025	27.076	0.014	0.014	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.004	0.010	28.728	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.054	0.017	27.789	0.004	0.004	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.028	-0.016	30.928	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	149	ASN	0	-0.047	-0.039	32.592	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.043	-0.012	29.675	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.044	-0.034	32.768	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	152	ILE	0	0.003	0.019	31.603	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	THR	0	0.029	-0.001	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.009	-0.011	37.249	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.017	0.005	34.214	0.004	0.004	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.012	0.008	33.240	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	157	GLN	0	0.049	0.004	35.621	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.081	0.035	34.222	0.002	0.002	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.121	-0.044	29.951	0.011	0.011	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.022	-0.018	30.248	0.010	0.010	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.898	-0.930	31.710	0.150	0.150	0.000	0.000	0.000	0.000
154	A	162	SER	0	0.037	0.004	27.218	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.069	-0.016	27.352	0.009	0.009	0.000	0.000	0.000	0.000
156	A	164	THR	0	0.038	0.012	29.874	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.052	-0.020	28.485	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.024	-0.001	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.006	-0.008	31.797	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.046	-0.022	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.054	0.032	32.529	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	ASN	0	-0.019	-0.003	33.526	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.067	0.021	33.608	0.005	0.005	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.029	-0.010	35.907	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.030	-0.020	36.951	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.035	-0.013	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	GLN	0	0.030	0.014	38.165	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.016	-0.002	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.041	0.013	40.762	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	SER	0	-0.044	-0.022	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.013	0.000	40.162	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	PRO	0	-0.003	0.005	39.202	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLN	0	-0.019	-0.023	42.236	0.005	0.005	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.109	0.065	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.075	-0.022	36.225	0.007	0.007	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.011	-0.024	36.891	0.007	0.007	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.916	-0.937	38.419	0.107	0.107	0.000	0.000	0.000	0.000
178	A	186	SER	0	0.026	-0.007	34.172	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	187	LEU	0	-0.060	-0.012	33.450	0.005	0.005	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.055	0.019	36.437	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.078	-0.034	34.768	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.016	0.005	35.223	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	THR	0	0.000	-0.009	36.913	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	192	GLN	0	-0.034	-0.017	37.069	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.053	0.034	37.443	0.006	0.006	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.018	0.003	38.262	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.059	0.016	38.517	0.004	0.004	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.020	-0.013	40.949	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	197	ASN	0	-0.012	-0.009	41.500	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.025	-0.001	39.182	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.002	-0.009	42.996	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	200	ILE	0	0.001	0.008	42.393	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	THR	0	0.043	0.014	46.262	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	SER	0	-0.045	-0.022	48.872	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.018	0.004	46.272	0.003	0.003	0.000	0.000	0.000	0.000
196	A	204	PRO	0	0.004	0.018	46.729	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.027	-0.007	48.605	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.089	0.047	47.809	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.054	-0.004	42.352	0.004	0.004	0.000	0.000	0.000	0.000
200	A	208	PHE	0	0.040	-0.014	43.215	0.004	0.004	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.929	-0.948	44.873	0.074	0.074	0.000	0.000	0.000	0.000
202	A	210	SER	0	0.017	-0.012	41.034	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.049	-0.006	39.690	0.004	0.004	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.032	0.012	42.583	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.020	-0.020	40.394	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.057	-0.013	40.662	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.065	-0.049	41.624	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.001	0.000	41.752	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.061	0.041	42.275	0.005	0.005	0.000	0.000	0.000	0.000
210	A	218	ASN	0	-0.006	0.012	42.736	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.064	0.021	43.397	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.034	-0.021	45.977	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.059	-0.049	45.929	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.035	-0.007	44.065	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	GLN	0	-0.016	-0.006	47.782	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.011	0.009	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.013	-0.002	51.973	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.050	-0.024	54.873	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	LEU	0	0.022	0.002	51.891	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	PRO	0	-0.007	0.013	52.875	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	229	GLN	0	0.025	-0.006	55.317	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.048	0.021	55.465	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.079	-0.028	49.097	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.042	-0.005	48.330	0.003	0.003	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.820	-0.878	50.784	0.055	0.055	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.023	-0.005	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.039	-0.009	45.346	0.004	0.004	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.007	-0.011	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ASN	0	-0.011	-0.003	45.263	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.004	0.017	46.806	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.808	0.887	44.978	-0.078	-0.078	0.000	0.000	0.000	0.000
232	A	240	GLN	0	-0.039	-0.023	45.448	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	LEU	0	0.062	0.035	46.942	0.003	0.003	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.001	0.021	46.743	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.089	0.035	48.153	0.002	0.002	0.000	0.000	0.000	0.000
236	A	244	SER	0	-0.003	-0.014	50.152	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.015	0.007	50.452	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	ASN	0	-0.043	-0.023	49.157	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	GLN	0	-0.074	-0.046	52.741	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	248	ILE	0	0.030	0.024	54.066	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.039	-0.018	57.481	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.005	-0.005	59.294	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.009	-0.001	56.280	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.014	0.007	60.217	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	GLN	0	-0.033	-0.019	57.946	0.002	0.002	0.000	0.000	0.000	0.000
246	A	254	GLY	0	0.051	0.027	56.450	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.036	0.017	50.890	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	HIS	0	0.049	0.031	54.640	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.860	-0.933	57.049	0.041	0.041	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.055	-0.048	55.719	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.049	0.025	53.578	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	THR	0	-0.023	-0.033	56.496	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.088	-0.028	59.923	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.050	-0.029	54.820	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.092	-0.050	56.795	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:9:THR)