FMO DATABASE

FMODB ID: 85ZJY

Calculation Name: 2QKW-B-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 2QKW

Chain ID: B

ChEMBL ID:

UniProt ID: Q40234

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	292
LigandCharge	TPO=-2,SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4288840.971832
FMO2-HF: Nuclear repulsion	4171210.888518
FMO2-HF: Total energy	-117630.083314
FMO2-MP2: Total energy	-117970.57359

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(B:30:PRO)

Summations of interaction energy for fragment #1(B:30:PRO)

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.
-10.274	-6.094	3.181	-2.53	-4.828	-0.004

Interaction energy analysis for fragmet #1(B:30:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / 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	B	32	VAL	0	-0.039	-0.033	3.814	-1.682	0.081	-0.017	-0.815	-0.931	0.004
4	B	33	ASP	-1	-0.913	-0.961	2.975	-5.778	-4.188	0.199	-0.659	-1.130	-0.005
5	B	34	LEU	0	0.004	0.014	4.004	0.130	0.320	-0.001	-0.005	-0.184	0.000
6	B	35	GLU	-1	-0.962	-0.983	5.308	0.391	0.391	0.000	0.000	0.000	0.000
7	B	36	GLU	-1	-0.947	-0.964	8.548	-0.639	-0.639	0.000	0.000	0.000	0.000
8	B	37	ALA	0	-0.063	-0.026	11.054	0.067	0.067	0.000	0.000	0.000	0.000
9	B	38	THR	0	-0.020	-0.036	14.275	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	39	ASN	0	-0.079	-0.070	17.430	0.055	0.055	0.000	0.000	0.000	0.000
11	B	40	ASN	0	-0.026	0.009	20.714	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	41	PHE	0	-0.021	-0.005	22.414	0.000	0.000	0.000	0.000	0.000	0.000
13	B	42	ASP	-1	-0.915	-0.955	25.758	-0.050	-0.050	0.000	0.000	0.000	0.000
14	B	43	HIS	0	-0.024	-0.002	23.357	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	44	LYS	1	1.000	1.005	27.716	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	45	PHE	0	-0.008	-0.028	28.595	0.008	0.008	0.000	0.000	0.000	0.000
17	B	46	LEU	0	-0.040	-0.029	28.496	0.004	0.004	0.000	0.000	0.000	0.000
18	B	47	ILE	0	-0.041	-0.019	23.718	0.001	0.001	0.000	0.000	0.000	0.000
19	B	48	GLY	0	0.032	0.032	26.389	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	49	HIS	0	0.029	0.009	26.481	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	50	GLY	0	0.022	0.014	24.542	0.013	0.013	0.000	0.000	0.000	0.000
22	B	51	VAL	0	-0.034	-0.019	25.484	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	52	PHE	0	0.060	0.038	22.204	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	53	GLY	0	0.032	0.022	22.013	0.002	0.002	0.000	0.000	0.000	0.000
25	B	54	LYS	1	0.846	0.928	23.447	0.019	0.019	0.000	0.000	0.000	0.000
26	B	55	VAL	0	0.022	-0.003	20.866	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	56	TYR	0	-0.003	0.017	22.683	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	57	LYS	1	0.807	0.906	22.691	-0.099	-0.099	0.000	0.000	0.000	0.000
29	B	58	GLY	0	0.000	-0.006	23.350	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	59	VAL	0	-0.060	-0.022	23.069	0.018	0.018	0.000	0.000	0.000	0.000
31	B	60	LEU	0	0.053	0.037	17.719	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	61	ARG	1	0.978	0.968	20.149	0.141	0.141	0.000	0.000	0.000	0.000
33	B	62	ASP	-1	-0.853	-0.918	19.175	0.030	0.030	0.000	0.000	0.000	0.000
34	B	63	GLY	0	-0.024	-0.009	22.704	0.017	0.017	0.000	0.000	0.000	0.000
35	B	64	ALA	0	-0.007	-0.008	19.586	0.018	0.018	0.000	0.000	0.000	0.000
36	B	65	LYS	1	0.891	0.943	21.646	-0.103	-0.103	0.000	0.000	0.000	0.000
37	B	66	VAL	0	0.009	0.001	17.435	0.029	0.029	0.000	0.000	0.000	0.000
38	B	67	ALA	0	-0.027	-0.028	18.492	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	68	LEU	0	-0.004	0.003	17.837	0.008	0.008	0.000	0.000	0.000	0.000
40	B	69	LYS	1	0.812	0.888	16.188	-0.184	-0.184	0.000	0.000	0.000	0.000
41	B	70	ARG	1	0.797	0.877	18.232	0.059	0.059	0.000	0.000	0.000	0.000
42	B	71	ARG	1	0.938	0.947	15.302	-0.034	-0.034	0.000	0.000	0.000	0.000
43	B	72	THR	0	-0.002	-0.032	20.729	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	73	PRO	0	-0.108	-0.056	23.211	0.000	0.000	0.000	0.000	0.000	0.000
45	B	74	GLU	-1	-0.881	-0.938	24.992	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	75	SER	0	0.044	0.034	22.790	0.007	0.007	0.000	0.000	0.000	0.000
47	B	76	SER	0	-0.066	-0.043	23.422	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	77	GLN	0	0.032	0.008	19.335	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	78	GLY	0	0.056	0.038	19.689	0.015	0.015	0.000	0.000	0.000	0.000
50	B	79	ILE	0	-0.028	-0.030	16.028	0.008	0.008	0.000	0.000	0.000	0.000
51	B	80	GLU	-1	-0.847	-0.914	15.016	-0.062	-0.062	0.000	0.000	0.000	0.000
52	B	81	GLU	-1	-0.932	-0.949	14.284	0.057	0.057	0.000	0.000	0.000	0.000
53	B	82	PHE	0	-0.107	-0.069	12.890	0.075	0.075	0.000	0.000	0.000	0.000
54	B	83	GLU	-1	-0.867	-0.934	10.450	-0.446	-0.446	0.000	0.000	0.000	0.000
55	B	84	THR	0	0.020	0.002	9.353	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	85	GLU	-1	-0.852	-0.911	9.577	0.387	0.387	0.000	0.000	0.000	0.000
57	B	86	ILE	0	0.030	0.014	5.963	0.149	0.149	0.000	0.000	0.000	0.000
58	B	87	GLU	-1	-0.936	-0.950	4.555	-0.151	-0.080	-0.001	-0.005	-0.064	0.000
59	B	88	THR	0	-0.034	-0.019	4.727	0.962	1.050	-0.001	-0.004	-0.083	0.000
60	B	89	LEU	0	-0.056	-0.026	7.143	0.549	0.549	0.000	0.000	0.000	0.000
61	B	90	SER	0	0.060	0.020	2.082	-1.574	-1.850	2.995	-0.923	-1.795	-0.003
62	B	91	PHE	0	-0.033	-0.013	3.826	3.474	4.228	0.007	-0.119	-0.641	0.000
63	B	92	CYS	0	-0.037	0.016	5.604	-1.699	-1.699	0.000	0.000	0.000	0.000
64	B	93	ARG	1	0.929	0.938	7.469	-1.425	-1.425	0.000	0.000	0.000	0.000
65	B	94	HIS	0	0.059	0.025	9.648	-0.079	-0.079	0.000	0.000	0.000	0.000
66	B	95	PRO	0	-0.015	0.003	13.197	-0.045	-0.045	0.000	0.000	0.000	0.000
67	B	96	HIS	0	-0.033	-0.022	16.403	-0.082	-0.082	0.000	0.000	0.000	0.000
68	B	97	LEU	0	0.007	0.034	11.245	-0.046	-0.046	0.000	0.000	0.000	0.000
69	B	98	VAL	0	-0.065	-0.029	14.177	0.020	0.020	0.000	0.000	0.000	0.000
70	B	99	SER	0	-0.030	-0.022	10.951	0.029	0.029	0.000	0.000	0.000	0.000
71	B	100	LEU	0	0.036	0.002	7.530	-0.129	-0.129	0.000	0.000	0.000	0.000
72	B	101	ILE	0	-0.101	-0.070	9.672	0.089	0.089	0.000	0.000	0.000	0.000
73	B	102	GLY	0	0.089	0.036	9.829	-0.054	-0.054	0.000	0.000	0.000	0.000
74	B	103	PHE	0	-0.014	-0.006	7.228	0.153	0.153	0.000	0.000	0.000	0.000
75	B	104	CYS	0	-0.087	-0.041	11.770	0.001	0.001	0.000	0.000	0.000	0.000
76	B	105	ASP	-1	-0.869	-0.928	13.736	-0.481	-0.481	0.000	0.000	0.000	0.000
77	B	106	GLU	-1	-0.685	-0.802	15.610	-0.284	-0.284	0.000	0.000	0.000	0.000
78	B	107	ARG	1	0.779	0.850	18.465	0.245	0.245	0.000	0.000	0.000	0.000
79	B	108	ASN	0	-0.020	-0.018	21.055	0.016	0.016	0.000	0.000	0.000	0.000
80	B	109	GLU	-1	-0.797	-0.835	20.098	-0.103	-0.103	0.000	0.000	0.000	0.000
81	B	110	MET	0	0.050	0.032	16.052	-0.029	-0.029	0.000	0.000	0.000	0.000
82	B	111	ILE	0	-0.053	-0.035	16.391	0.052	0.052	0.000	0.000	0.000	0.000
83	B	112	LEU	0	0.062	0.049	11.380	-0.048	-0.048	0.000	0.000	0.000	0.000
84	B	113	ILE	0	-0.028	-0.012	13.008	0.034	0.034	0.000	0.000	0.000	0.000
85	B	114	TYR	0	0.028	0.008	12.988	0.023	0.023	0.000	0.000	0.000	0.000
86	B	115	LYS	1	0.976	0.984	13.305	-0.517	-0.517	0.000	0.000	0.000	0.000
87	B	116	TYR	0	-0.017	-0.008	17.671	0.004	0.004	0.000	0.000	0.000	0.000
88	B	117	MET	0	-0.014	0.007	17.949	0.009	0.009	0.000	0.000	0.000	0.000
89	B	118	GLU	-1	-0.782	-0.899	22.735	0.112	0.112	0.000	0.000	0.000	0.000
90	B	119	ASN	0	-0.043	-0.013	26.333	-0.031	-0.031	0.000	0.000	0.000	0.000
91	B	120	GLY	0	-0.020	0.008	25.696	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	121	ASN	0	0.013	0.000	25.035	0.016	0.016	0.000	0.000	0.000	0.000
93	B	122	LEU	0	0.063	0.026	26.149	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	123	LYS	1	0.872	0.942	28.111	-0.151	-0.151	0.000	0.000	0.000	0.000
95	B	124	ARG	1	0.902	0.961	29.735	-0.139	-0.139	0.000	0.000	0.000	0.000
96	B	125	HIS	0	-0.063	-0.029	29.650	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	126	LEU	0	-0.076	-0.035	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	127	TYR	0	-0.011	-0.018	34.666	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	128	GLY	0	0.015	0.023	34.792	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	129	SER	0	-0.086	-0.073	35.730	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	130	ASP	-1	-0.901	-0.933	36.530	0.074	0.074	0.000	0.000	0.000	0.000
102	B	131	LEU	0	-0.014	-0.012	34.314	0.006	0.006	0.000	0.000	0.000	0.000
103	B	132	PRO	0	-0.001	0.009	38.371	0.003	0.003	0.000	0.000	0.000	0.000
104	B	133	THR	0	-0.025	-0.021	39.055	0.003	0.003	0.000	0.000	0.000	0.000
105	B	134	MET	0	-0.038	-0.014	40.338	0.004	0.004	0.000	0.000	0.000	0.000
106	B	135	SER	0	0.035	0.032	38.366	0.002	0.002	0.000	0.000	0.000	0.000
107	B	136	MET	0	0.028	0.026	31.255	0.002	0.002	0.000	0.000	0.000	0.000
108	B	137	SER	0	0.025	0.002	36.205	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	138	TRP	0	0.052	0.013	35.840	0.008	0.008	0.000	0.000	0.000	0.000
110	B	139	GLU	-1	-0.815	-0.916	35.090	0.155	0.155	0.000	0.000	0.000	0.000
111	B	140	GLN	0	0.013	0.008	30.038	0.024	0.024	0.000	0.000	0.000	0.000
112	B	141	ARG	1	0.920	0.958	31.020	-0.129	-0.129	0.000	0.000	0.000	0.000
113	B	142	LEU	0	0.008	0.019	30.724	0.015	0.015	0.000	0.000	0.000	0.000
114	B	143	GLU	-1	-0.921	-0.967	28.864	0.263	0.263	0.000	0.000	0.000	0.000
115	B	144	ILE	0	-0.038	-0.015	26.170	0.030	0.030	0.000	0.000	0.000	0.000
116	B	145	CYS	0	-0.049	-0.029	25.712	0.024	0.024	0.000	0.000	0.000	0.000
117	B	146	ILE	0	0.010	0.008	25.793	0.024	0.024	0.000	0.000	0.000	0.000
118	B	147	GLY	0	0.019	-0.004	23.095	0.033	0.033	0.000	0.000	0.000	0.000
119	B	148	ALA	0	-0.009	-0.018	21.433	0.051	0.051	0.000	0.000	0.000	0.000
120	B	149	ALA	0	0.020	0.011	21.046	0.036	0.036	0.000	0.000	0.000	0.000
121	B	150	ARG	1	0.816	0.893	20.062	-0.367	-0.367	0.000	0.000	0.000	0.000
122	B	151	GLY	0	0.000	-0.003	17.087	0.069	0.069	0.000	0.000	0.000	0.000
123	B	152	LEU	0	0.023	-0.005	16.468	0.085	0.085	0.000	0.000	0.000	0.000
124	B	153	HIS	0	0.039	0.027	17.943	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	154	TYR	0	-0.057	-0.037	10.604	0.152	0.152	0.000	0.000	0.000	0.000
126	B	155	LEU	0	0.024	-0.005	12.798	0.121	0.121	0.000	0.000	0.000	0.000
127	B	156	HIS	0	0.001	-0.004	14.210	0.018	0.018	0.000	0.000	0.000	0.000
128	B	157	THR	0	-0.060	-0.019	15.113	-0.031	-0.031	0.000	0.000	0.000	0.000
129	B	158	ARG	1	0.805	0.917	6.994	-2.706	-2.706	0.000	0.000	0.000	0.000
130	B	159	ALA	0	-0.006	-0.003	11.648	0.053	0.053	0.000	0.000	0.000	0.000
131	B	160	ILE	0	-0.029	-0.004	8.826	-0.028	-0.028	0.000	0.000	0.000	0.000
132	B	161	ILE	0	-0.003	0.000	13.359	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	162	HIS	0	-0.027	-0.022	15.873	-0.035	-0.035	0.000	0.000	0.000	0.000
134	B	163	ARG	1	0.778	0.849	17.012	-0.205	-0.205	0.000	0.000	0.000	0.000
135	B	164	ASP	-1	-0.778	-0.848	19.527	0.148	0.148	0.000	0.000	0.000	0.000
136	B	165	VAL	0	0.022	0.016	20.271	0.008	0.008	0.000	0.000	0.000	0.000
137	B	166	LYS	1	0.814	0.868	22.228	-0.199	-0.199	0.000	0.000	0.000	0.000
138	B	167	SER	0	-0.040	-0.048	24.238	0.018	0.018	0.000	0.000	0.000	0.000
139	B	168	ILE	0	-0.018	-0.021	24.457	0.004	0.004	0.000	0.000	0.000	0.000
140	B	169	ASN	0	-0.015	-0.017	20.377	-0.021	-0.021	0.000	0.000	0.000	0.000
141	B	170	ILE	0	-0.003	0.014	20.515	0.045	0.045	0.000	0.000	0.000	0.000
142	B	171	LEU	0	0.007	-0.009	19.919	-0.036	-0.036	0.000	0.000	0.000	0.000
143	B	172	LEU	0	0.015	0.004	22.234	0.035	0.035	0.000	0.000	0.000	0.000
144	B	173	ASP	-1	-0.772	-0.898	21.625	0.304	0.304	0.000	0.000	0.000	0.000
145	B	174	GLU	-1	-0.961	-0.975	23.796	0.186	0.186	0.000	0.000	0.000	0.000
146	B	175	ASN	0	-0.075	-0.035	24.889	-0.028	-0.028	0.000	0.000	0.000	0.000
147	B	176	PHE	0	-0.020	-0.009	26.491	0.001	0.001	0.000	0.000	0.000	0.000
148	B	177	VAL	0	0.004	0.008	21.205	0.011	0.011	0.000	0.000	0.000	0.000
149	B	178	PRO	0	-0.016	0.010	22.486	0.008	0.008	0.000	0.000	0.000	0.000
150	B	179	LYS	1	0.832	0.914	17.673	-0.402	-0.402	0.000	0.000	0.000	0.000
151	B	180	ILE	0	-0.022	-0.010	16.410	-0.057	-0.057	0.000	0.000	0.000	0.000
152	B	181	THR	0	-0.005	-0.015	15.836	0.062	0.062	0.000	0.000	0.000	0.000
153	B	182	ASP	-1	-0.852	-0.919	15.968	0.190	0.190	0.000	0.000	0.000	0.000
154	B	183	PHE	0	0.046	0.011	12.093	0.066	0.066	0.000	0.000	0.000	0.000
155	B	184	GLY	0	0.040	0.041	13.463	0.005	0.005	0.000	0.000	0.000	0.000
156	B	185	ILE	0	-0.001	0.004	15.311	-0.035	-0.035	0.000	0.000	0.000	0.000
157	B	186	SER	0	-0.056	-0.030	12.808	0.038	0.038	0.000	0.000	0.000	0.000
158	B	187	LYS	1	0.863	0.919	14.069	-0.148	-0.148	0.000	0.000	0.000	0.000
159	B	188	LYS	1	0.927	0.985	7.526	-0.994	-0.994	0.000	0.000	0.000	0.000
160	B	189	GLY	0	0.010	0.015	12.757	-0.102	-0.102	0.000	0.000	0.000	0.000
161	B	190	THR	0	-0.029	-0.041	13.283	0.066	0.066	0.000	0.000	0.000	0.000
162	B	191	GLU	-1	-0.915	-0.972	15.252	0.228	0.228	0.000	0.000	0.000	0.000
163	B	192	LEU	0	-0.101	-0.049	12.425	0.041	0.041	0.000	0.000	0.000	0.000
164	B	193	ASP	-1	-0.907	-0.938	16.349	0.382	0.382	0.000	0.000	0.000	0.000
165	B	194	GLN	0	0.014	-0.004	19.125	-0.042	-0.042	0.000	0.000	0.000	0.000
166	B	195	THR	0	-0.105	-0.034	17.282	-0.016	-0.016	0.000	0.000	0.000	0.000
167	B	196	HIS	0	-0.022	-0.019	20.493	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	197	LEU	0	-0.010	0.000	17.986	-0.020	-0.020	0.000	0.000	0.000	0.000
169	B	198	SEP	-2	-1.869	-1.927	22.119	0.160	0.160	0.000	0.000	0.000	0.000
170	B	199	TPO	-2	-1.660	-1.788	19.566	0.169	0.169	0.000	0.000	0.000	0.000
171	B	200	VAL	0	0.030	0.010	23.521	0.002	0.002	0.000	0.000	0.000	0.000
172	B	201	VAL	0	0.020	0.027	23.734	0.018	0.018	0.000	0.000	0.000	0.000
173	B	202	LYS	1	0.898	0.959	18.885	-0.070	-0.070	0.000	0.000	0.000	0.000
174	B	203	GLY	0	0.070	0.032	23.488	0.020	0.020	0.000	0.000	0.000	0.000
175	B	204	THR	0	-0.038	-0.030	24.434	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	205	LEU	0	0.014	-0.004	27.130	0.007	0.007	0.000	0.000	0.000	0.000
177	B	206	GLY	0	-0.008	-0.008	30.791	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	207	TYR	0	-0.038	-0.067	26.773	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	208	ILE	0	-0.007	0.025	26.869	0.016	0.016	0.000	0.000	0.000	0.000
180	B	209	ASP	-1	-0.705	-0.804	26.801	0.164	0.164	0.000	0.000	0.000	0.000
181	B	210	PRO	0	0.036	0.014	28.603	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	211	GLU	-1	-0.767	-0.841	29.721	0.135	0.135	0.000	0.000	0.000	0.000
183	B	212	TYR	0	-0.010	-0.023	23.063	0.002	0.002	0.000	0.000	0.000	0.000
184	B	213	PHE	0	-0.059	-0.028	28.189	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	214	ILE	0	-0.073	-0.052	30.492	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	215	LYS	1	0.866	0.937	30.930	-0.100	-0.100	0.000	0.000	0.000	0.000
187	B	216	GLY	0	0.068	0.056	28.081	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	217	ARG	1	0.849	0.914	26.318	-0.140	-0.140	0.000	0.000	0.000	0.000
189	B	218	LEU	0	-0.045	-0.027	19.413	0.009	0.009	0.000	0.000	0.000	0.000
190	B	219	THR	0	0.037	0.004	22.466	0.009	0.009	0.000	0.000	0.000	0.000
191	B	220	GLU	-1	-0.814	-0.928	19.465	0.336	0.336	0.000	0.000	0.000	0.000
192	B	221	LYS	1	0.881	0.938	21.116	-0.218	-0.218	0.000	0.000	0.000	0.000
193	B	222	SER	0	-0.035	-0.055	23.095	-0.017	-0.017	0.000	0.000	0.000	0.000
194	B	223	ASP	-1	-0.739	-0.844	19.111	0.383	0.383	0.000	0.000	0.000	0.000
195	B	224	VAL	0	-0.025	-0.005	22.770	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	225	TYR	0	0.021	0.023	25.562	-0.011	-0.011	0.000	0.000	0.000	0.000
197	B	226	SER	0	-0.016	-0.017	24.301	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	227	PHE	0	-0.019	-0.032	24.119	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	228	GLY	0	0.028	-0.004	26.164	-0.007	-0.007	0.000	0.000	0.000	0.000
200	B	229	VAL	0	-0.006	0.001	29.369	-0.012	-0.012	0.000	0.000	0.000	0.000
201	B	230	VAL	0	-0.012	0.001	25.751	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	231	LEU	0	-0.029	0.002	29.041	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	232	PHE	0	0.076	0.019	31.134	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	233	GLU	-1	-0.785	-0.804	30.185	0.152	0.152	0.000	0.000	0.000	0.000
205	B	234	VAL	0	-0.031	-0.031	30.022	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	235	LEU	0	-0.035	-0.006	33.116	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	236	CYS	0	0.051	0.008	36.452	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	237	ALA	0	-0.014	0.009	36.124	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	238	ARG	1	0.867	0.952	37.188	-0.101	-0.101	0.000	0.000	0.000	0.000
210	B	239	SER	0	-0.033	-0.062	32.192	0.004	0.004	0.000	0.000	0.000	0.000
211	B	240	ALA	0	-0.050	-0.037	33.554	0.001	0.001	0.000	0.000	0.000	0.000
212	B	241	ILE	0	-0.021	-0.021	31.055	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	242	VAL	0	0.031	0.036	33.756	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	243	GLN	0	-0.027	-0.019	36.126	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	244	SER	0	0.031	0.010	39.468	0.000	0.000	0.000	0.000	0.000	0.000
216	B	245	LEU	0	-0.017	-0.020	41.810	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	246	PRO	0	-0.049	-0.020	43.416	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	247	ARG	1	0.960	0.971	46.263	-0.061	-0.061	0.000	0.000	0.000	0.000
219	B	248	GLU	-1	-0.901	-0.931	45.814	0.060	0.060	0.000	0.000	0.000	0.000
220	B	249	MET	0	-0.004	0.016	43.360	0.000	0.000	0.000	0.000	0.000	0.000
221	B	250	VAL	0	0.029	0.027	39.582	0.004	0.004	0.000	0.000	0.000	0.000
222	B	251	ASN	0	0.037	0.001	35.792	0.009	0.009	0.000	0.000	0.000	0.000
223	B	252	LEU	0	0.016	0.014	34.178	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	253	ALA	0	0.003	-0.007	33.456	0.002	0.002	0.000	0.000	0.000	0.000
225	B	254	GLU	-1	-0.903	-0.947	35.510	0.089	0.089	0.000	0.000	0.000	0.000
226	B	255	TRP	0	0.025	-0.013	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	256	ALA	0	0.008	0.012	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	257	VAL	0	-0.016	-0.016	37.074	0.001	0.001	0.000	0.000	0.000	0.000
229	B	258	GLU	-1	-0.934	-0.958	39.878	0.079	0.079	0.000	0.000	0.000	0.000
230	B	259	SER	0	0.010	-0.018	42.594	-0.005	-0.005	0.000	0.000	0.000	0.000
231	B	260	HIS	0	-0.075	-0.035	40.387	0.001	0.001	0.000	0.000	0.000	0.000
232	B	261	ASN	0	-0.064	-0.025	39.953	0.001	0.001	0.000	0.000	0.000	0.000
233	B	262	ASN	0	-0.041	-0.052	42.610	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	263	GLY	0	0.048	0.054	46.193	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	264	GLN	0	-0.040	-0.039	46.936	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	265	LEU	0	-0.065	-0.023	42.923	0.001	0.001	0.000	0.000	0.000	0.000
237	B	266	GLU	-1	-0.838	-0.908	44.726	0.086	0.086	0.000	0.000	0.000	0.000
238	B	267	GLN	0	-0.024	-0.012	43.788	0.008	0.008	0.000	0.000	0.000	0.000
239	B	268	ILE	0	-0.021	-0.006	45.765	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	269	VAL	0	-0.018	-0.001	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	270	ASP	-1	-0.950	-0.961	40.665	0.111	0.111	0.000	0.000	0.000	0.000
242	B	271	PRO	0	-0.027	0.000	39.928	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	272	ASN	0	-0.019	-0.031	42.793	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	273	LEU	0	0.003	0.001	38.173	0.003	0.003	0.000	0.000	0.000	0.000
245	B	274	ALA	0	-0.051	-0.029	42.727	0.002	0.002	0.000	0.000	0.000	0.000
246	B	275	ASP	-1	-0.890	-0.926	46.019	0.085	0.085	0.000	0.000	0.000	0.000
247	B	276	LYS	1	0.882	0.932	42.847	-0.100	-0.100	0.000	0.000	0.000	0.000
248	B	277	ILE	0	0.009	0.018	39.950	0.006	0.006	0.000	0.000	0.000	0.000
249	B	278	ARG	1	0.888	0.964	42.309	-0.123	-0.123	0.000	0.000	0.000	0.000
250	B	279	PRO	0	0.063	0.024	42.701	0.005	0.005	0.000	0.000	0.000	0.000
251	B	280	GLU	-1	-0.936	-0.978	42.480	0.122	0.122	0.000	0.000	0.000	0.000
252	B	281	SER	0	-0.005	-0.018	38.413	0.005	0.005	0.000	0.000	0.000	0.000
253	B	282	LEU	0	0.024	0.021	38.552	0.009	0.009	0.000	0.000	0.000	0.000
254	B	283	ARG	1	0.875	0.929	39.932	-0.124	-0.124	0.000	0.000	0.000	0.000
255	B	284	LYS	1	0.917	0.972	35.254	-0.168	-0.168	0.000	0.000	0.000	0.000
256	B	285	PHE	0	0.014	-0.001	32.026	0.008	0.008	0.000	0.000	0.000	0.000
257	B	286	GLY	0	0.051	0.027	35.112	0.007	0.007	0.000	0.000	0.000	0.000
258	B	287	ASP	-1	-0.856	-0.921	37.181	0.145	0.145	0.000	0.000	0.000	0.000
259	B	288	THR	0	-0.033	-0.039	31.243	0.004	0.004	0.000	0.000	0.000	0.000
260	B	289	ALA	0	0.045	0.026	32.382	0.008	0.008	0.000	0.000	0.000	0.000
261	B	290	VAL	0	-0.015	-0.002	33.456	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	291	LYS	1	0.876	0.937	33.790	-0.148	-0.148	0.000	0.000	0.000	0.000
263	B	292	CYS	0	-0.055	-0.025	29.592	0.009	0.009	0.000	0.000	0.000	0.000
264	B	293	LEU	0	-0.036	-0.013	30.627	0.004	0.004	0.000	0.000	0.000	0.000
265	B	294	ALA	0	-0.003	0.026	33.018	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	295	LEU	0	0.042	0.006	33.075	0.005	0.005	0.000	0.000	0.000	0.000
267	B	296	SER	0	-0.035	-0.026	33.248	0.002	0.002	0.000	0.000	0.000	0.000
268	B	297	SER	0	-0.033	-0.072	28.057	0.006	0.006	0.000	0.000	0.000	0.000
269	B	298	GLU	-1	-0.873	-0.934	29.789	0.171	0.171	0.000	0.000	0.000	0.000
270	B	299	ASP	-1	-0.922	-0.942	31.891	0.137	0.137	0.000	0.000	0.000	0.000
271	B	300	ARG	1	0.684	0.855	27.834	-0.172	-0.172	0.000	0.000	0.000	0.000
272	B	301	PRO	0	-0.050	-0.018	29.391	0.005	0.005	0.000	0.000	0.000	0.000
273	B	302	SER	0	0.109	0.029	24.444	0.016	0.016	0.000	0.000	0.000	0.000
274	B	303	MET	0	0.058	0.021	21.644	-0.024	-0.024	0.000	0.000	0.000	0.000
275	B	304	GLY	0	0.069	0.046	23.786	0.003	0.003	0.000	0.000	0.000	0.000
276	B	305	ASP	-1	-0.919	-0.933	24.578	0.240	0.240	0.000	0.000	0.000	0.000
277	B	306	VAL	0	-0.052	-0.039	26.311	-0.018	-0.018	0.000	0.000	0.000	0.000
278	B	307	LEU	0	-0.004	0.002	23.066	-0.012	-0.012	0.000	0.000	0.000	0.000
279	B	308	TRP	0	0.011	0.010	26.713	-0.023	-0.023	0.000	0.000	0.000	0.000
280	B	309	LYS	1	0.875	0.923	29.509	-0.232	-0.232	0.000	0.000	0.000	0.000
281	B	310	LEU	0	0.020	0.017	27.547	-0.016	-0.016	0.000	0.000	0.000	0.000
282	B	311	GLU	-1	-0.803	-0.886	27.380	0.316	0.316	0.000	0.000	0.000	0.000
283	B	312	TYR	0	-0.064	-0.030	31.218	-0.014	-0.014	0.000	0.000	0.000	0.000
284	B	313	ALA	0	0.008	-0.005	34.132	-0.014	-0.014	0.000	0.000	0.000	0.000
285	B	314	LEU	0	0.002	0.004	31.701	-0.011	-0.011	0.000	0.000	0.000	0.000
286	B	315	ARG	1	0.952	0.982	33.368	-0.200	-0.200	0.000	0.000	0.000	0.000
287	B	316	LEU	0	-0.059	-0.001	36.674	-0.010	-0.010	0.000	0.000	0.000	0.000
288	B	317	GLN	0	-0.003	-0.027	38.372	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	318	GLU	-1	-0.926	-0.971	39.127	0.149	0.149	0.000	0.000	0.000	0.000
290	B	319	SER	0	0.008	0.019	43.047	-0.004	-0.004	0.000	0.000	0.000	0.000
291	B	320	VAL	0	-0.021	-0.011	45.431	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	321	ILE	0	0.021	0.020	48.983	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:30:PRO)