FMO DATABASE

FMODB ID: K2353

Calculation Name: 3QHA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2023-09-26

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3102789.492999
FMO2-HF: Nuclear repulsion	3000561.892187
FMO2-HF: Total energy	-102227.600813
FMO2-MP2: Total energy	-102523.341628

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:11:GLN)

Summations of interaction energy for fragment #1(A:11:GLN)

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.
-9.983	-2.471	4.22	-3.837	-7.895	0.022

Interaction energy analysis for fragmet #1(A:11:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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	13	LYS	1	0.959	1.002	3.780	-0.154	2.047	-0.015	-1.020	-1.166	0.005
4	A	14	LEU	0	-0.027	-0.020	6.006	0.014	0.014	0.000	0.000	0.000	0.000
5	A	15	GLY	0	0.055	0.022	8.383	0.068	0.068	0.000	0.000	0.000	0.000
6	A	16	TYR	0	-0.035	-0.049	12.169	0.023	0.023	0.000	0.000	0.000	0.000
7	A	17	ILE	0	0.017	0.021	14.852	0.010	0.010	0.000	0.000	0.000	0.000
8	A	18	GLY	0	0.025	0.016	18.555	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.027	-0.027	17.549	0.021	0.021	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.030	0.011	21.203	0.002	0.002	0.000	0.000	0.000	0.000
11	A	21	ASN	0	0.018	-0.010	23.009	0.024	0.024	0.000	0.000	0.000	0.000
12	A	22	MET	0	-0.039	-0.015	20.771	0.009	0.009	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.026	0.007	18.874	0.024	0.024	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.061	0.041	17.913	0.040	0.040	0.000	0.000	0.000	0.000
15	A	25	PRO	0	-0.005	0.009	17.952	0.058	0.058	0.000	0.000	0.000	0.000
16	A	26	MET	0	-0.014	0.002	15.032	0.047	0.047	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.030	0.019	13.727	0.118	0.118	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.012	-0.020	13.394	0.120	0.120	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.801	0.924	10.037	-0.640	-0.640	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.058	-0.029	9.431	0.214	0.214	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.049	-0.029	8.789	0.463	0.463	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.846	-0.911	9.042	1.157	1.157	0.000	0.000	0.000	0.000
23	A	33	TRP	0	-0.119	-0.052	2.598	-0.548	2.206	1.052	-0.963	-2.843	-0.006
24	A	34	PRO	0	0.026	0.003	2.471	-2.791	-1.407	2.980	-1.505	-2.859	0.021
25	A	35	GLY	0	-0.020	0.010	3.070	-4.161	-3.122	0.186	-0.350	-0.875	0.002
26	A	36	GLY	0	0.015	0.012	3.691	-2.309	-2.175	0.017	0.001	-0.152	0.000
27	A	37	VAL	0	-0.030	-0.038	7.352	-0.436	-0.436	0.000	0.000	0.000	0.000
28	A	38	THR	0	-0.008	0.002	10.086	0.009	0.009	0.000	0.000	0.000	0.000
29	A	39	VAL	0	-0.015	-0.009	13.214	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.039	0.011	16.078	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.779	-0.882	19.561	0.108	0.108	0.000	0.000	0.000	0.000
32	A	42	ILE	0	0.057	0.025	22.806	0.004	0.004	0.000	0.000	0.000	0.000
33	A	43	ARG	1	0.804	0.888	24.620	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.018	0.000	25.753	0.017	0.017	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.931	-0.975	25.745	0.116	0.116	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.022	-0.003	23.583	0.015	0.015	0.000	0.000	0.000	0.000
37	A	47	MET	0	-0.016	-0.003	19.797	0.024	0.024	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.009	0.002	21.135	0.026	0.026	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.047	0.028	21.638	0.025	0.025	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.022	-0.007	15.748	0.046	0.046	0.000	0.000	0.000	0.000
41	A	51	ALA	0	-0.004	0.014	16.930	0.076	0.076	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.962	-0.984	18.290	0.329	0.329	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.069	-0.026	15.825	0.024	0.024	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.007	0.009	14.219	0.136	0.136	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.050	-0.027	13.260	0.123	0.123	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.058	-0.031	12.932	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.002	-0.008	15.010	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.015	0.009	17.402	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.887	-0.947	19.057	0.043	0.043	0.000	0.000	0.000	0.000
50	A	60	SER	0	-0.078	-0.054	21.349	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.037	0.000	20.417	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.026	0.016	19.505	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.880	-0.932	18.739	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	64	VAL	0	-0.035	-0.014	14.517	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	65	ALA	0	-0.010	-0.006	14.568	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.016	0.022	13.581	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.054	-0.019	10.250	-0.218	-0.218	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.798	-0.882	6.291	-2.964	-2.964	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.057	-0.026	7.858	0.145	0.145	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.014	0.020	10.072	0.154	0.154	0.000	0.000	0.000	0.000
61	A	71	HIS	0	0.007	0.009	9.571	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	72	ILE	0	0.063	0.037	14.606	0.023	0.023	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.041	-0.024	18.404	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.007	0.004	20.861	0.018	0.018	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.048	-0.015	24.277	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.834	-0.920	27.948	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.737	-0.866	27.647	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.007	0.006	28.169	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	79	GLN	0	0.044	0.009	26.846	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.016	-0.002	22.774	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.778	0.851	24.304	0.059	0.059	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.913	-0.937	26.279	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.024	-0.016	20.956	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.028	-0.027	20.814	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	85	GLY	0	0.002	-0.003	22.558	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.877	-0.941	23.339	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	87	LEU	0	-0.043	-0.031	17.698	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.022	-0.014	20.022	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	89	GLY	0	-0.045	-0.005	21.800	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.073	-0.047	19.863	0.008	0.008	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.027	0.002	16.505	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.835	0.916	9.379	1.282	1.282	0.000	0.000	0.000	0.000
83	A	93	PRO	0	0.019	0.004	15.212	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	94	GLY	0	0.031	0.026	12.693	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.066	-0.043	11.903	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.064	-0.036	11.052	0.102	0.102	0.000	0.000	0.000	0.000
87	A	97	ILE	0	0.032	0.015	13.132	0.007	0.007	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.017	-0.004	14.134	0.013	0.013	0.000	0.000	0.000	0.000
89	A	99	ILE	0	0.021	0.011	15.993	0.037	0.037	0.000	0.000	0.000	0.000
90	A	100	HIS	1	0.812	0.877	14.354	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	101	SER	0	0.009	0.014	19.818	0.011	0.011	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.058	-0.044	23.273	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.035	0.030	23.965	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.007	-0.005	27.586	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.833	-0.920	27.599	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	106	THR	0	0.014	-0.001	27.824	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.005	-0.020	26.166	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.008	0.014	23.541	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.030	-0.015	24.423	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.854	-0.898	26.551	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.030	0.014	23.585	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.014	-0.001	22.005	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.797	0.869	22.917	0.099	0.099	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.863	-0.908	25.943	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.003	0.006	21.067	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.924	0.964	20.433	0.232	0.232	0.000	0.000	0.000	0.000
107	A	117	ALA	0	-0.022	-0.009	21.646	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.898	0.940	21.556	0.220	0.220	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.841	-0.910	16.165	-0.488	-0.488	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.008	0.026	16.565	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	121	HIS	0	-0.079	-0.052	14.589	0.077	0.077	0.000	0.000	0.000	0.000
112	A	122	ILE	0	0.009	0.017	16.268	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.016	-0.014	15.039	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.739	-0.821	18.119	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	125	ALA	0	0.007	-0.010	16.764	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	126	PRO	0	0.031	0.038	18.613	0.035	0.035	0.000	0.000	0.000	0.000
117	A	127	VAL	0	0.007	-0.005	17.867	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.032	-0.010	20.898	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.082	0.033	21.399	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.008	0.008	23.576	0.005	0.005	0.000	0.000	0.000	0.000
121	A	131	ALA	0	0.077	0.025	21.795	0.014	0.014	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.000	-0.001	20.932	0.029	0.029	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.035	0.015	19.739	0.027	0.027	0.000	0.000	0.000	0.000
124	A	134	ALA	0	-0.002	-0.005	17.424	0.023	0.023	0.000	0.000	0.000	0.000
125	A	135	ALA	0	0.003	0.000	16.085	0.055	0.055	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.821	0.894	15.776	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.001	0.018	13.158	0.022	0.022	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.859	-0.928	14.091	0.112	0.112	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.087	-0.023	16.517	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.012	-0.002	17.234	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	141	THR	0	-0.044	-0.036	15.408	0.007	0.007	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.033	-0.012	18.858	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.003	-0.011	15.940	0.006	0.006	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.007	0.015	19.225	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.031	-0.035	16.690	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	146	ASP	-1	-0.736	-0.856	17.593	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.809	0.880	16.931	0.248	0.248	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.901	-0.943	14.300	-0.430	-0.430	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.014	-0.010	13.007	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.001	-0.008	12.166	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.842	-0.917	12.437	-0.361	-0.361	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.882	0.954	7.742	0.734	0.734	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.009	0.003	7.272	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.922	0.982	9.115	0.422	0.422	0.000	0.000	0.000	0.000
145	A	155	PRO	0	-0.004	-0.013	5.673	0.097	0.097	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.043	0.024	5.657	0.162	0.162	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.006	-0.027	6.832	0.255	0.255	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.777	0.881	9.076	0.186	0.186	0.000	0.000	0.000	0.000
149	A	159	HIS	0	-0.012	0.022	6.409	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	160	TRP	0	0.038	0.019	8.379	0.010	0.010	0.000	0.000	0.000	0.000
151	A	161	ALA	0	-0.005	0.014	11.922	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	162	ALA	0	0.080	0.041	13.100	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.030	-0.010	15.339	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.016	0.003	13.160	0.015	0.015	0.000	0.000	0.000	0.000
155	A	165	ILE	0	-0.010	-0.005	16.583	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	166	HIS	0	-0.010	-0.002	18.349	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.020	-0.019	19.770	0.007	0.007	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.016	0.005	21.958	0.011	0.011	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.868	-0.938	21.682	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	170	PRO	0	0.001	0.005	20.623	0.016	0.016	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.007	-0.001	22.875	0.007	0.007	0.000	0.000	0.000	0.000
162	A	172	ALA	0	-0.059	-0.036	24.133	0.014	0.014	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.050	0.029	22.411	0.009	0.009	0.000	0.000	0.000	0.000
164	A	174	THR	0	-0.048	-0.059	23.347	0.020	0.020	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.879	0.922	25.817	0.100	0.100	0.000	0.000	0.000	0.000
166	A	176	MET	0	0.000	0.013	25.053	0.008	0.008	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.952	0.974	24.935	0.020	0.020	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.033	-0.023	26.809	0.010	0.010	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.032	0.029	30.382	0.005	0.005	0.000	0.000	0.000	0.000
170	A	180	ARG	1	0.928	0.971	26.918	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	181	ASN	0	-0.020	-0.044	27.653	0.007	0.007	0.000	0.000	0.000	0.000
172	A	182	MET	0	0.030	0.040	31.042	0.004	0.004	0.000	0.000	0.000	0.000
173	A	183	LEU	0	0.032	0.033	32.492	0.003	0.003	0.000	0.000	0.000	0.000
174	A	184	THR	0	-0.005	-0.007	30.294	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	PHE	0	0.013	0.002	31.453	0.004	0.004	0.000	0.000	0.000	0.000
176	A	186	THR	0	0.006	0.003	36.048	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.047	-0.027	35.759	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.011	-0.016	31.954	0.003	0.003	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.031	0.024	38.380	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.037	0.013	41.172	0.000	0.000	0.000	0.000	0.000	0.000
181	A	191	ALA	0	-0.011	-0.003	39.718	0.000	0.000	0.000	0.000	0.000	0.000
182	A	192	CYS	0	-0.041	-0.030	41.478	0.002	0.002	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.804	-0.905	44.061	0.008	0.008	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.013	0.000	44.499	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	MET	0	-0.048	-0.030	43.326	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.916	0.958	46.878	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.012	0.015	49.774	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	ALA	0	-0.007	-0.016	48.761	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.948	-0.974	50.708	0.025	0.025	0.000	0.000	0.000	0.000
190	A	200	ALA	0	-0.003	0.006	52.266	0.000	0.000	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.036	-0.008	53.725	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	GLY	0	-0.034	-0.008	55.117	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.060	-0.026	50.840	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.823	-0.927	47.650	0.039	0.039	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.045	0.013	45.973	0.001	0.001	0.000	0.000	0.000	0.000
196	A	206	GLN	0	0.025	0.001	42.031	0.002	0.002	0.000	0.000	0.000	0.000
197	A	207	ALA	0	-0.072	-0.032	42.851	0.003	0.003	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.032	0.027	43.737	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	GLY	0	0.023	0.004	40.860	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	ARG	1	0.843	0.921	39.192	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	211	VAL	0	0.023	0.022	39.242	0.001	0.001	0.000	0.000	0.000	0.000
202	A	212	VAL	0	0.027	0.029	37.804	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	ARG	1	0.966	0.982	34.658	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	214	HIS	0	-0.012	0.003	34.780	0.004	0.004	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.008	-0.036	35.843	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	216	ASP	-1	-0.848	-0.917	33.785	0.022	0.022	0.000	0.000	0.000	0.000
207	A	217	ALA	0	-0.076	-0.027	31.477	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.077	-0.031	31.795	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.044	-0.042	33.930	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	220	GLY	0	-0.003	0.009	31.057	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	221	GLY	0	0.018	0.022	31.387	0.001	0.001	0.000	0.000	0.000	0.000
212	A	222	PRO	0	-0.001	-0.022	33.526	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	223	GLY	0	-0.001	-0.013	31.312	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	224	ALA	0	0.010	0.016	32.358	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	225	ILE	0	-0.010	0.001	34.377	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	226	MET	0	-0.096	-0.043	31.800	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	227	VAL	0	0.001	0.000	32.353	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	228	ARG	1	0.860	0.948	34.303	0.028	0.028	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.867	-0.924	33.049	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	230	ASN	0	-0.081	-0.058	34.053	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	MET	0	-0.005	-0.014	36.910	0.003	0.003	0.000	0.000	0.000	0.000
222	A	232	LYS	1	0.924	0.978	39.894	0.047	0.047	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.867	-0.934	42.670	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.084	-0.044	41.194	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.881	-0.946	45.044	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	236	PRO	0	-0.039	-0.034	46.726	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.947	-0.964	45.851	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	238	ASN	0	0.001	0.009	40.602	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	239	PHE	0	0.037	-0.001	41.300	0.002	0.002	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.030	-0.008	38.547	0.002	0.002	0.000	0.000	0.000	0.000
231	A	241	TYR	0	0.015	0.012	42.073	0.003	0.003	0.000	0.000	0.000	0.000
232	A	242	GLN	0	0.048	0.009	45.589	0.002	0.002	0.000	0.000	0.000	0.000
233	A	243	PRO	0	0.004	0.008	42.828	0.002	0.002	0.000	0.000	0.000	0.000
234	A	244	PHE	0	0.038	0.017	38.669	0.002	0.002	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.019	0.016	44.517	0.001	0.001	0.000	0.000	0.000	0.000
236	A	246	HIS	0	-0.033	-0.013	45.977	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	THR	0	-0.026	-0.032	42.511	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	ARG	1	0.891	0.957	45.828	0.013	0.013	0.000	0.000	0.000	0.000
239	A	249	GLY	0	0.022	0.024	47.915	0.001	0.001	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.053	-0.039	46.316	0.001	0.001	0.000	0.000	0.000	0.000
241	A	251	GLY	0	0.034	0.013	47.166	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	GLU	-1	-0.784	-0.899	47.842	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.808	0.912	50.311	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	254	ASP	-1	-0.821	-0.903	48.832	0.007	0.007	0.000	0.000	0.000	0.000
245	A	255	LEU	0	-0.007	0.005	46.946	0.001	0.001	0.000	0.000	0.000	0.000
246	A	256	SER	0	-0.022	-0.023	50.747	0.001	0.001	0.000	0.000	0.000	0.000
247	A	257	LEU	0	-0.035	-0.019	53.520	0.001	0.001	0.000	0.000	0.000	0.000
248	A	258	ALA	0	-0.010	-0.003	50.880	0.001	0.001	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.009	-0.013	52.478	0.001	0.001	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.010	0.005	54.762	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	LEU	0	-0.018	-0.005	53.476	0.000	0.000	0.000	0.000	0.000	0.000
252	A	262	GLY	0	0.034	-0.005	55.373	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.939	-0.965	55.961	0.004	0.004	0.000	0.000	0.000	0.000
254	A	264	ALA	0	-0.077	-0.028	59.457	0.000	0.000	0.000	0.000	0.000	0.000
255	A	265	VAL	0	-0.065	-0.035	55.978	0.000	0.000	0.000	0.000	0.000	0.000
256	A	266	SER	0	-0.049	-0.014	58.645	0.001	0.001	0.000	0.000	0.000	0.000
257	A	267	VAL	0	-0.039	-0.031	52.788	0.001	0.001	0.000	0.000	0.000	0.000
258	A	268	ASP	-1	-0.894	-0.946	53.958	0.004	0.004	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.026	-0.002	50.410	0.002	0.002	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.050	0.028	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	LEU	0	-0.028	-0.017	43.869	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.008	0.000	47.356	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.946	0.985	48.641	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	274	LEU	0	0.029	0.016	46.437	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.023	-0.015	45.694	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	276	TYR	0	-0.060	-0.035	47.188	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	277	GLU	-1	-0.943	-0.974	50.279	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	278	GLY	0	-0.008	0.005	47.770	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	279	LEU	0	-0.033	-0.008	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	280	ALA	0	0.012	0.003	45.666	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	281	ALA	0	0.023	0.000	46.903	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	282	GLY	0	-0.006	0.013	43.441	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.045	-0.032	41.582	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	284	GLY	0	-0.007	0.010	42.971	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	285	VAL	0	0.005	0.007	44.695	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	286	PRO	0	0.042	0.031	47.812	0.003	0.003	0.000	0.000	0.000	0.000
277	A	287	HIS	0	-0.087	-0.055	50.459	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLN)