FMO DATABASE

FMODB ID: 72G9K

Calculation Name: 3RK6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RK6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H074

Base Structure: X-ray

Registration Date: 2023-06-21

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2631349.807542
FMO2-HF: Nuclear repulsion	2543504.354748
FMO2-HF: Total energy	-87845.452794
FMO2-MP2: Total energy	-88098.763439

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:78:THR)

Summations of interaction energy for fragment #1(A:78: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.
-55.876	-58.897	34.141	-17.293	-13.826	-0.079

Interaction energy analysis for fragmet #1(A:78:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.068

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	80	SER	0	0.012	0.003	2.325	-7.257	-3.901	1.399	-2.086	-2.669	0.018
4	A	81	GLU	-1	-0.868	-0.898	1.646	-50.792	-57.941	32.731	-15.012	-10.569	-0.097
5	A	82	TYR	0	0.010	0.004	3.671	0.043	0.658	0.013	-0.183	-0.446	0.000
6	A	83	VAL	0	-0.002	-0.004	5.335	0.457	0.576	-0.001	-0.009	-0.108	0.000
7	A	84	GLN	0	-0.066	-0.041	6.983	0.148	0.148	0.000	0.000	0.000	0.000
8	A	85	ASP	-1	-0.885	-0.939	7.925	-1.830	-1.830	0.000	0.000	0.000	0.000
9	A	86	PHE	0	-0.022	-0.014	9.620	0.223	0.223	0.000	0.000	0.000	0.000
10	A	87	LEU	0	-0.014	-0.015	10.940	0.114	0.114	0.000	0.000	0.000	0.000
11	A	88	ASN	0	0.015	0.021	11.085	0.189	0.189	0.000	0.000	0.000	0.000
12	A	89	HIS	0	0.004	-0.009	13.851	0.041	0.041	0.000	0.000	0.000	0.000
13	A	90	LEU	0	-0.020	-0.003	15.616	0.070	0.070	0.000	0.000	0.000	0.000
14	A	91	THR	0	-0.100	-0.077	16.692	0.057	0.057	0.000	0.000	0.000	0.000
15	A	92	GLU	-1	-0.992	-0.987	17.524	-0.401	-0.401	0.000	0.000	0.000	0.000
16	A	93	GLN	0	-0.051	-0.026	19.127	0.048	0.048	0.000	0.000	0.000	0.000
17	A	94	PRO	0	0.012	0.010	20.897	0.006	0.006	0.000	0.000	0.000	0.000
18	A	95	GLY	0	-0.055	-0.037	22.721	0.013	0.013	0.000	0.000	0.000	0.000
19	A	96	SER	0	0.013	0.014	18.362	0.022	0.022	0.000	0.000	0.000	0.000
20	A	97	PHE	0	0.028	-0.004	19.584	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	98	GLU	-1	-0.811	-0.892	20.431	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	99	THR	0	-0.024	-0.019	20.799	0.013	0.013	0.000	0.000	0.000	0.000
23	A	100	GLU	-1	-0.852	-0.907	15.950	-0.384	-0.384	0.000	0.000	0.000	0.000
24	A	101	ILE	0	-0.043	-0.007	16.258	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	102	GLU	-1	-0.864	-0.904	16.835	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	103	GLN	0	0.009	0.006	13.514	0.024	0.024	0.000	0.000	0.000	0.000
27	A	104	PHE	0	0.064	0.043	9.772	0.042	0.042	0.000	0.000	0.000	0.000
28	A	105	ALA	0	0.000	-0.015	12.559	0.016	0.016	0.000	0.000	0.000	0.000
29	A	106	GLU	-1	-0.944	-0.960	14.620	0.063	0.063	0.000	0.000	0.000	0.000
30	A	107	THR	0	-0.017	-0.015	8.689	0.018	0.018	0.000	0.000	0.000	0.000
31	A	108	LEU	0	0.014	-0.007	9.101	0.089	0.089	0.000	0.000	0.000	0.000
32	A	109	ASN	0	-0.006	0.008	11.291	0.128	0.128	0.000	0.000	0.000	0.000
33	A	110	GLY	0	-0.039	0.004	12.419	0.043	0.043	0.000	0.000	0.000	0.000
34	A	111	CYS	0	-0.104	-0.058	7.017	0.016	0.016	0.000	0.000	0.000	0.000
35	A	112	VAL	0	-0.005	0.002	8.662	0.159	0.159	0.000	0.000	0.000	0.000
36	A	113	THR	0	0.017	0.000	10.393	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	114	THR	0	0.004	-0.001	10.776	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	115	ASP	-1	-0.822	-0.897	12.904	0.326	0.326	0.000	0.000	0.000	0.000
39	A	116	ASP	-1	-0.941	-0.974	9.678	0.796	0.796	0.000	0.000	0.000	0.000
40	A	117	ALA	0	0.056	0.038	8.501	0.056	0.056	0.000	0.000	0.000	0.000
41	A	118	LEU	0	-0.013	-0.016	9.428	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	119	GLN	0	-0.037	-0.031	12.465	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	120	GLU	-1	-0.844	-0.925	4.975	2.304	2.342	-0.001	-0.003	-0.034	0.000
44	A	121	LEU	0	0.006	0.005	9.680	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	122	VAL	0	-0.030	-0.017	10.397	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	123	GLU	-1	-0.801	-0.873	11.425	0.238	0.238	0.000	0.000	0.000	0.000
47	A	124	LEU	0	-0.009	0.003	6.754	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	125	ILE	0	0.018	0.006	11.200	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	126	TYR	0	-0.050	-0.045	14.027	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	127	GLN	0	0.007	-0.008	13.406	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	128	GLN	0	0.030	0.043	13.835	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	129	ALA	0	-0.033	-0.023	15.634	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	130	THR	0	-0.081	-0.041	18.532	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	131	SER	0	-0.070	-0.036	17.298	0.000	0.000	0.000	0.000	0.000	0.000
55	A	132	ILE	0	0.000	-0.007	16.243	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	133	PRO	0	0.015	0.009	19.598	0.010	0.010	0.000	0.000	0.000	0.000
57	A	134	ASN	0	-0.067	-0.040	22.485	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	135	PHE	0	0.130	0.062	16.905	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	136	SER	0	-0.031	-0.008	21.339	0.007	0.007	0.000	0.000	0.000	0.000
60	A	137	TYR	0	0.052	0.027	23.660	0.004	0.004	0.000	0.000	0.000	0.000
61	A	138	MET	0	0.002	0.021	19.515	0.011	0.011	0.000	0.000	0.000	0.000
62	A	139	GLY	0	0.068	0.030	18.954	0.000	0.000	0.000	0.000	0.000	0.000
63	A	140	ALA	0	0.000	0.012	20.006	0.015	0.015	0.000	0.000	0.000	0.000
64	A	141	ARG	1	0.785	0.883	22.788	0.098	0.098	0.000	0.000	0.000	0.000
65	A	142	LEU	0	0.028	0.010	15.043	0.007	0.007	0.000	0.000	0.000	0.000
66	A	143	CYS	0	-0.050	-0.033	19.000	0.022	0.022	0.000	0.000	0.000	0.000
67	A	144	ASN	0	-0.004	-0.019	19.987	0.024	0.024	0.000	0.000	0.000	0.000
68	A	145	TYR	0	-0.026	-0.040	18.875	0.011	0.011	0.000	0.000	0.000	0.000
69	A	146	LEU	0	0.036	0.004	14.994	0.008	0.008	0.000	0.000	0.000	0.000
70	A	147	SER	0	-0.120	-0.063	18.805	0.023	0.023	0.000	0.000	0.000	0.000
71	A	148	HIS	0	-0.050	-0.039	21.157	0.019	0.019	0.000	0.000	0.000	0.000
72	A	149	HIS	1	0.868	0.940	19.694	0.013	0.013	0.000	0.000	0.000	0.000
73	A	150	LEU	0	-0.010	0.022	14.311	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	151	THR	0	-0.002	-0.011	17.522	0.009	0.009	0.000	0.000	0.000	0.000
75	A	152	ILE	0	-0.034	0.004	14.062	0.000	0.000	0.000	0.000	0.000	0.000
76	A	153	SER	0	-0.015	-0.025	17.663	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	154	PRO	0	-0.013	0.008	16.948	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	155	GLN	0	-0.026	-0.028	19.773	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	156	SER	0	-0.074	-0.055	18.813	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	157	GLY	0	0.010	0.008	21.094	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	158	ASN	0	0.035	0.005	19.388	0.014	0.014	0.000	0.000	0.000	0.000
82	A	159	PHE	0	0.081	0.034	14.754	0.001	0.001	0.000	0.000	0.000	0.000
83	A	160	ARG	1	0.943	0.968	18.549	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	161	GLN	0	-0.068	-0.020	21.880	0.006	0.006	0.000	0.000	0.000	0.000
85	A	162	LEU	0	0.056	0.019	16.167	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	163	LEU	0	0.044	0.033	18.494	0.001	0.001	0.000	0.000	0.000	0.000
87	A	164	LEU	0	-0.019	-0.021	19.927	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	165	GLN	0	-0.015	-0.009	21.326	0.002	0.002	0.000	0.000	0.000	0.000
89	A	166	ARG	1	0.827	0.899	16.757	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	167	CYS	0	-0.038	-0.027	20.693	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	168	ARG	1	0.848	0.923	23.430	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	169	THR	0	0.026	0.018	21.548	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	170	GLU	-1	-0.774	-0.862	21.426	0.112	0.112	0.000	0.000	0.000	0.000
94	A	171	TYR	0	-0.065	-0.033	24.762	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	172	GLU	-1	-0.922	-0.954	27.673	0.064	0.064	0.000	0.000	0.000	0.000
96	A	173	VAL	0	-0.032	-0.009	26.869	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	174	LYS	1	0.852	0.915	29.755	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	175	ASP	-1	-0.837	-0.905	31.300	0.031	0.031	0.000	0.000	0.000	0.000
99	A	176	GLN	0	-0.009	-0.015	31.613	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	177	ALA	0	0.003	0.006	29.000	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	178	ALA	0	-0.004	0.013	30.735	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.839	0.918	33.668	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	180	GLY	0	0.051	0.035	32.552	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	181	ASP	-1	-0.824	-0.906	31.224	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	182	GLU	-1	-0.848	-0.926	31.791	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	183	VAL	0	-0.020	-0.018	27.412	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	184	THR	0	0.000	-0.024	27.160	0.002	0.002	0.000	0.000	0.000	0.000
108	A	185	ARG	1	0.786	0.869	27.243	0.012	0.012	0.000	0.000	0.000	0.000
109	A	186	LYS	1	0.804	0.902	26.754	0.047	0.047	0.000	0.000	0.000	0.000
110	A	187	ARG	1	0.925	0.972	17.956	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	188	PHE	0	0.043	0.015	24.680	0.006	0.006	0.000	0.000	0.000	0.000
112	A	189	HIS	1	0.820	0.881	27.192	0.011	0.011	0.000	0.000	0.000	0.000
113	A	190	ALA	0	0.031	0.043	23.274	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	191	PHE	0	0.034	0.006	23.180	0.000	0.000	0.000	0.000	0.000	0.000
115	A	192	VAL	0	-0.016	-0.012	24.849	0.002	0.002	0.000	0.000	0.000	0.000
116	A	193	LEU	0	-0.026	-0.024	27.370	0.001	0.001	0.000	0.000	0.000	0.000
117	A	194	PHE	0	0.007	0.019	20.332	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	195	LEU	0	0.008	-0.001	24.624	0.003	0.003	0.000	0.000	0.000	0.000
119	A	196	GLY	0	-0.004	-0.011	26.888	0.001	0.001	0.000	0.000	0.000	0.000
120	A	197	GLU	-1	-0.843	-0.948	26.188	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.015	0.001	22.990	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	199	TYR	0	-0.054	-0.038	26.447	0.001	0.001	0.000	0.000	0.000	0.000
123	A	200	LEU	0	-0.044	-0.020	29.913	0.001	0.001	0.000	0.000	0.000	0.000
124	A	201	ASN	0	-0.060	-0.045	26.984	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	202	LEU	0	-0.010	0.013	23.800	0.001	0.001	0.000	0.000	0.000	0.000
126	A	203	GLU	-1	-0.888	-0.913	27.010	0.011	0.011	0.000	0.000	0.000	0.000
127	A	204	ILE	0	-0.036	-0.027	27.614	0.009	0.009	0.000	0.000	0.000	0.000
128	A	205	LYS	1	0.902	0.949	29.707	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	206	GLY	0	0.050	0.011	31.988	0.005	0.005	0.000	0.000	0.000	0.000
130	A	207	THR	0	0.006	-0.013	34.779	0.001	0.001	0.000	0.000	0.000	0.000
131	A	208	ASN	0	0.011	0.011	36.788	0.002	0.002	0.000	0.000	0.000	0.000
132	A	209	GLY	0	-0.026	-0.014	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	210	GLN	0	0.027	0.023	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	211	VAL	0	0.010	0.020	32.666	0.005	0.005	0.000	0.000	0.000	0.000
135	A	212	THR	0	0.002	0.003	33.096	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	213	ARG	1	0.910	0.964	31.674	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	214	ALA	0	0.039	0.010	28.590	0.004	0.004	0.000	0.000	0.000	0.000
138	A	215	ASP	-1	-0.832	-0.926	30.682	0.040	0.040	0.000	0.000	0.000	0.000
139	A	216	ILE	0	0.012	0.003	28.015	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	217	LEU	0	-0.019	-0.014	26.437	0.000	0.000	0.000	0.000	0.000	0.000
141	A	218	GLN	0	0.043	0.048	30.546	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	219	VAL	0	-0.007	-0.006	33.908	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	220	GLY	0	-0.014	-0.014	31.283	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	221	LEU	0	0.032	0.011	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.759	0.873	33.595	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	223	GLU	-1	-0.849	-0.932	34.641	0.028	0.028	0.000	0.000	0.000	0.000
147	A	224	LEU	0	-0.025	-0.014	29.565	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	225	LEU	0	0.003	0.006	33.983	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	226	ASN	0	-0.028	-0.018	36.953	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	227	ALA	0	0.016	0.025	34.838	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	228	LEU	0	-0.046	-0.011	32.996	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	229	PHE	0	-0.004	-0.023	36.840	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	230	SER	0	-0.046	-0.035	39.818	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	231	ASN	0	-0.014	0.005	37.621	0.001	0.001	0.000	0.000	0.000	0.000
155	A	232	PRO	0	0.048	0.043	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	233	MET	0	0.016	0.002	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	234	ASP	-1	-0.704	-0.845	39.026	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	235	ASP	-1	-0.786	-0.867	33.919	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	236	ASN	0	-0.038	-0.034	34.325	0.000	0.000	0.000	0.000	0.000	0.000
160	A	237	LEU	0	0.027	0.024	35.860	0.002	0.002	0.000	0.000	0.000	0.000
161	A	238	ILE	0	0.021	0.007	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	239	CYS	0	-0.078	-0.025	31.738	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	240	ALA	0	0.048	0.030	34.014	0.001	0.001	0.000	0.000	0.000	0.000
164	A	241	VAL	0	0.011	0.004	36.469	0.000	0.000	0.000	0.000	0.000	0.000
165	A	242	LYS	1	0.912	0.950	31.532	0.036	0.036	0.000	0.000	0.000	0.000
166	A	243	LEU	0	0.056	0.040	31.670	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	244	LEU	0	0.020	0.014	34.187	0.002	0.002	0.000	0.000	0.000	0.000
168	A	245	LYS	1	0.888	0.945	37.013	0.025	0.025	0.000	0.000	0.000	0.000
169	A	246	LEU	0	-0.034	-0.001	30.327	0.000	0.000	0.000	0.000	0.000	0.000
170	A	247	THR	0	-0.005	-0.016	32.727	0.002	0.002	0.000	0.000	0.000	0.000
171	A	248	GLY	0	0.023	0.016	35.705	0.003	0.003	0.000	0.000	0.000	0.000
172	A	249	SER	0	0.004	0.002	39.314	0.002	0.002	0.000	0.000	0.000	0.000
173	A	250	VAL	0	0.019	0.010	35.861	0.002	0.002	0.000	0.000	0.000	0.000
174	A	251	LEU	0	-0.018	-0.014	35.734	0.003	0.003	0.000	0.000	0.000	0.000
175	A	252	GLU	-1	-0.828	-0.899	39.209	0.002	0.002	0.000	0.000	0.000	0.000
176	A	253	ASP	-1	-0.925	-0.962	41.707	0.005	0.005	0.000	0.000	0.000	0.000
177	A	254	ALA	0	-0.027	-0.009	39.225	0.002	0.002	0.000	0.000	0.000	0.000
178	A	255	TRP	0	-0.025	-0.039	38.559	0.001	0.001	0.000	0.000	0.000	0.000
179	A	256	LYS	1	1.006	1.011	43.196	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	257	GLU	-1	-0.850	-0.892	42.908	0.025	0.025	0.000	0.000	0.000	0.000
181	A	258	LYS	1	0.763	0.858	41.944	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	259	GLY	0	-0.017	0.000	45.489	0.001	0.001	0.000	0.000	0.000	0.000
183	A	260	LYS	1	0.816	0.907	41.335	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	261	MET	0	0.048	0.023	46.438	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	262	ASP	-1	-0.794	-0.887	41.932	0.022	0.022	0.000	0.000	0.000	0.000
186	A	263	MET	0	0.010	0.014	43.130	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	264	GLU	-1	-0.893	-0.952	45.129	0.007	0.007	0.000	0.000	0.000	0.000
188	A	265	GLU	-1	-0.847	-0.903	45.280	0.018	0.018	0.000	0.000	0.000	0.000
189	A	266	ILE	0	-0.074	-0.044	40.477	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	267	ILE	0	0.022	0.016	44.306	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	268	GLN	0	0.007	0.015	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	269	ARG	1	0.914	0.954	42.609	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	270	ILE	0	-0.027	-0.012	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	271	GLU	-1	-0.899	-0.957	45.818	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	272	ASN	0	0.009	-0.002	48.296	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	273	VAL	0	0.007	0.008	43.613	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	274	VAL	0	-0.019	-0.019	46.945	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	275	LEU	0	-0.035	0.000	49.118	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	276	ASP	-1	-0.919	-0.954	49.681	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	277	ALA	0	-0.075	-0.021	45.595	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	ASN	0	-0.036	-0.028	46.950	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	279	CYS	0	-0.060	-0.007	43.506	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	280	SER	0	0.008	-0.024	43.557	0.000	0.000	0.000	0.000	0.000	0.000
204	A	281	ARG	1	0.975	0.968	45.793	0.019	0.019	0.000	0.000	0.000	0.000
205	A	282	ASP	-1	-0.877	-0.955	43.211	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	283	VAL	0	0.028	0.019	41.256	0.000	0.000	0.000	0.000	0.000	0.000
207	A	284	LYS	1	0.833	0.913	43.671	0.011	0.011	0.000	0.000	0.000	0.000
208	A	285	GLN	0	-0.002	-0.003	46.734	0.002	0.002	0.000	0.000	0.000	0.000
209	A	286	MET	0	-0.089	-0.045	40.776	0.000	0.000	0.000	0.000	0.000	0.000
210	A	287	LEU	0	0.016	-0.001	41.791	0.001	0.001	0.000	0.000	0.000	0.000
211	A	288	LEU	0	0.023	0.012	44.826	0.001	0.001	0.000	0.000	0.000	0.000
212	A	289	LYS	1	0.773	0.860	45.689	0.016	0.016	0.000	0.000	0.000	0.000
213	A	290	LEU	0	-0.043	-0.016	40.718	0.000	0.000	0.000	0.000	0.000	0.000
214	A	291	VAL	0	0.020	0.005	45.175	0.001	0.001	0.000	0.000	0.000	0.000
215	A	292	GLU	-1	-0.842	-0.886	48.283	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	293	LEU	0	-0.082	-0.036	44.480	0.000	0.000	0.000	0.000	0.000	0.000
217	A	294	ARG	1	0.845	0.924	42.470	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:THR)