FMO DATABASE

FMODB ID: MN9RZ

Calculation Name: 2HPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYF8

Base Structure: X-ray

Registration Date: 2023-09-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5042122.382002
FMO2-HF: Nuclear repulsion	4915675.926471
FMO2-HF: Total energy	-126446.455531
FMO2-MP2: Total energy	-126816.672441

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:19:VAL)

Summations of interaction energy for fragment #1(A:19:VAL)

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.
-0.168	-7.38	3.524	6.355	-2.665	0.014

Interaction energy analysis for fragmet #1(A:19:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	21	GLY	0	0.014	0.002	2.292	-0.587	-8.089	3.521	6.441	-2.459	0.013
4	A	22	ALA	0	0.018	0.016	4.319	-0.585	-0.295	0.003	-0.086	-0.206	0.001
5	A	23	LYS	1	0.835	0.931	7.185	-0.667	-0.667	0.000	0.000	0.000	0.000
6	A	24	TYR	0	-0.009	-0.006	8.711	-0.261	-0.261	0.000	0.000	0.000	0.000
7	A	25	THR	0	-0.020	-0.027	9.416	0.164	0.164	0.000	0.000	0.000	0.000
8	A	26	LEU	0	-0.029	0.013	11.874	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	27	ARG	1	0.814	0.888	10.390	-0.376	-0.376	0.000	0.000	0.000	0.000
10	A	28	PHE	0	0.028	0.008	16.849	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	29	GLY	0	0.029	0.011	20.266	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	30	HIS	0	-0.043	-0.048	22.791	0.006	0.006	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.023	0.017	23.625	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	32	LEU	0	-0.011	-0.012	26.383	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	33	ALA	0	0.035	0.018	27.678	0.001	0.001	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.014	-0.009	25.380	0.006	0.006	0.000	0.000	0.000	0.000
17	A	35	GLY	0	-0.008	0.002	26.047	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.820	-0.911	27.561	0.049	0.049	0.000	0.000	0.000	0.000
19	A	37	PRO	0	0.000	-0.010	28.880	0.010	0.010	0.000	0.000	0.000	0.000
20	A	38	TYR	0	0.028	-0.006	28.746	0.008	0.008	0.000	0.000	0.000	0.000
21	A	39	HIS	0	0.057	0.048	21.351	0.001	0.001	0.000	0.000	0.000	0.000
22	A	40	GLN	0	-0.054	-0.039	24.305	0.018	0.018	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.034	0.019	25.016	0.014	0.014	0.000	0.000	0.000	0.000
24	A	42	PHE	0	0.018	-0.007	22.871	0.016	0.016	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.010	-0.002	19.202	0.031	0.031	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.759	0.862	20.753	-0.106	-0.106	0.000	0.000	0.000	0.000
27	A	45	TRP	0	-0.001	-0.010	21.146	0.024	0.024	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.015	0.003	17.478	0.025	0.025	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.983	0.997	17.430	-0.153	-0.153	0.000	0.000	0.000	0.000
30	A	48	ALA	0	-0.024	0.002	18.327	0.029	0.029	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.035	0.008	16.918	0.008	0.008	0.000	0.000	0.000	0.000
32	A	50	GLU	-1	-0.853	-0.908	13.343	0.654	0.654	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.913	-0.978	15.176	0.305	0.305	0.000	0.000	0.000	0.000
34	A	52	LYS	1	0.801	0.910	17.616	-0.265	-0.265	0.000	0.000	0.000	0.000
35	A	53	THR	0	-0.022	-0.013	15.285	0.021	0.021	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.055	-0.030	14.630	0.039	0.039	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.025	0.019	11.296	0.067	0.067	0.000	0.000	0.000	0.000
38	A	56	ASP	-1	-0.792	-0.874	10.253	1.336	1.336	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.046	-0.035	11.612	0.073	0.073	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.867	0.931	9.044	-0.725	-0.725	0.000	0.000	0.000	0.000
41	A	59	ILE	0	-0.056	-0.025	12.191	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	60	GLU	-1	-0.783	-0.851	11.558	0.343	0.343	0.000	0.000	0.000	0.000
43	A	61	VAL	0	-0.002	-0.008	15.088	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	62	PHE	0	-0.021	-0.019	15.533	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	63	PRO	0	-0.014	-0.021	20.926	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	SER	0	0.001	0.006	24.571	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	SER	0	0.028	0.026	27.237	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	66	GLN	0	0.013	-0.007	28.545	0.005	0.005	0.000	0.000	0.000	0.000
49	A	67	LEU	0	-0.032	-0.011	29.166	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	68	GLY	0	0.022	0.010	32.308	0.005	0.005	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.039	-0.020	28.770	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	70	GLU	-1	-0.944	-0.967	31.736	0.036	0.036	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.867	-0.934	26.119	0.073	0.073	0.000	0.000	0.000	0.000
54	A	72	ASP	-1	-0.883	-0.936	29.076	0.080	0.080	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.006	-0.022	26.409	0.005	0.005	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.063	-0.025	26.792	0.013	0.013	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.860	-0.937	28.387	0.095	0.095	0.000	0.000	0.000	0.000
58	A	76	GLN	0	-0.012	-0.014	22.184	0.003	0.003	0.000	0.000	0.000	0.000
59	A	77	ILE	0	-0.050	-0.004	23.784	0.018	0.018	0.000	0.000	0.000	0.000
60	A	78	ARG	1	0.867	0.922	25.530	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	79	MET	0	-0.068	-0.022	24.353	0.002	0.002	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.002	0.009	22.565	0.005	0.005	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.007	0.011	19.345	0.029	0.029	0.000	0.000	0.000	0.000
64	A	82	PRO	0	-0.019	-0.008	14.942	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	83	VAL	0	-0.036	-0.023	16.948	0.025	0.025	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.050	-0.006	19.719	0.001	0.001	0.000	0.000	0.000	0.000
67	A	85	TRP	0	-0.008	0.009	22.440	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	86	ASN	0	-0.034	-0.015	25.235	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	87	THR	0	0.011	0.002	27.911	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.789	-0.881	31.095	0.072	0.072	0.000	0.000	0.000	0.000
71	A	89	SER	0	0.067	0.018	34.834	0.001	0.001	0.000	0.000	0.000	0.000
72	A	90	ALA	0	-0.051	-0.023	37.353	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	91	ARG	1	0.952	0.974	31.724	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.022	0.011	31.941	0.000	0.000	0.000	0.000	0.000	0.000
75	A	93	GLY	0	0.002	0.003	35.865	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	MET	0	-0.072	-0.036	37.189	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	95	TYR	0	-0.007	0.010	33.911	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.030	-0.020	37.216	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	97	LYS	1	0.841	0.921	39.530	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.842	-0.929	42.553	0.060	0.060	0.000	0.000	0.000	0.000
81	A	99	ILE	0	0.029	0.020	36.488	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.052	0.019	40.666	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	VAL	0	-0.079	-0.042	41.680	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	102	MET	0	-0.042	-0.011	39.019	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	ASN	0	0.002	0.003	38.995	0.004	0.004	0.000	0.000	0.000	0.000
86	A	104	LEU	0	-0.033	0.001	41.979	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.034	0.001	45.809	0.001	0.001	0.000	0.000	0.000	0.000
88	A	106	TYR	0	-0.032	-0.035	48.257	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.044	0.048	42.740	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	ILE	0	0.018	-0.007	42.587	0.000	0.000	0.000	0.000	0.000	0.000
91	A	109	ASP	-1	-0.767	-0.859	46.160	0.043	0.043	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.028	-0.020	49.827	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	111	MET	0	-0.078	-0.029	45.521	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	112	GLY	0	-0.002	0.009	48.740	0.001	0.001	0.000	0.000	0.000	0.000
95	A	113	ALA	0	-0.053	-0.009	46.454	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.767	0.854	48.426	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	115	THR	0	-0.024	-0.027	47.338	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	PRO	0	0.051	0.014	42.006	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	GLU	-1	-0.789	-0.886	42.279	0.063	0.063	0.000	0.000	0.000	0.000
100	A	118	GLU	-1	-0.796	-0.866	43.253	0.054	0.054	0.000	0.000	0.000	0.000
101	A	119	ALA	0	0.010	0.005	42.581	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	ILE	0	0.033	0.009	36.966	0.004	0.004	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.847	-0.901	39.898	0.085	0.085	0.000	0.000	0.000	0.000
104	A	122	VAL	0	0.003	0.002	42.393	0.002	0.002	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.021	-0.008	37.350	0.002	0.002	0.000	0.000	0.000	0.000
106	A	124	LYS	1	0.905	0.943	37.434	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.828	0.901	39.208	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	126	ILE	0	0.022	0.003	39.707	0.000	0.000	0.000	0.000	0.000	0.000
109	A	127	LYS	1	0.812	0.921	30.769	-0.145	-0.145	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.003	0.005	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.020	-0.010	39.924	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	130	PRO	0	-0.006	-0.015	41.191	0.004	0.004	0.000	0.000	0.000	0.000
113	A	131	THR	0	-0.048	-0.057	41.989	0.002	0.002	0.000	0.000	0.000	0.000
114	A	132	MET	0	-0.004	0.017	37.640	0.002	0.002	0.000	0.000	0.000	0.000
115	A	133	GLN	0	-0.016	-0.019	37.050	0.008	0.008	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.781	0.892	37.561	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	135	TRP	0	0.013	-0.015	38.602	0.002	0.002	0.000	0.000	0.000	0.000
118	A	136	LEU	0	0.019	0.006	33.351	0.002	0.002	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.967	1.001	33.781	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	138	GLU	-1	-0.838	-0.918	34.978	0.079	0.079	0.000	0.000	0.000	0.000
121	A	139	LEU	0	-0.004	-0.010	32.962	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.853	-0.921	28.243	0.174	0.174	0.000	0.000	0.000	0.000
123	A	141	GLN	0	-0.038	-0.041	30.893	0.003	0.003	0.000	0.000	0.000	0.000
124	A	142	ARG	1	0.876	0.940	33.121	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	143	PHE	0	-0.015	-0.014	32.343	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.075	0.053	28.307	0.002	0.002	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.023	-0.011	27.319	0.014	0.014	0.000	0.000	0.000	0.000
128	A	146	LYS	1	0.823	0.927	25.701	-0.189	-0.189	0.000	0.000	0.000	0.000
129	A	147	VAL	0	0.002	-0.006	27.405	0.005	0.005	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.044	-0.012	23.251	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.005	-0.053	27.852	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	150	PHE	0	0.046	0.014	30.444	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	151	TYR	0	-0.067	-0.016	32.697	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	152	TRP	0	0.005	0.026	26.325	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.006	-0.007	32.987	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	154	GLN	0	-0.004	-0.017	33.717	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.053	0.038	36.508	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.017	-0.027	40.196	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.805	0.893	39.512	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	158	HIS	0	0.039	0.021	44.797	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	159	PHE	0	0.008	-0.012	47.455	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	VAL	0	0.029	0.022	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.007	-0.017	49.507	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	ASN	0	0.030	0.008	52.753	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.891	0.948	55.829	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	164	PRO	0	-0.023	0.000	56.619	0.001	0.001	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.039	-0.012	54.317	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	ARG	1	0.848	0.897	56.602	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	167	LYS	1	0.885	0.940	59.123	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	168	PRO	0	0.060	0.016	58.016	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.853	-0.912	58.954	0.018	0.018	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.808	-0.911	58.822	0.020	0.020	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.018	-0.007	53.687	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	ASN	0	-0.044	-0.018	57.149	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	GLY	0	-0.006	0.001	59.021	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.040	-0.005	54.875	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ARG	1	0.772	0.856	51.820	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.005	-0.004	48.757	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.910	0.954	39.803	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	178	THR	0	-0.068	-0.062	43.910	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.008	-0.001	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.044	0.025	40.224	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.023	0.030	39.061	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.054	0.001	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.022	0.015	42.450	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	184	TRP	0	0.000	0.014	38.532	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	185	GLN	0	0.014	-0.020	44.222	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.772	-0.871	46.960	0.031	0.031	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.015	-0.010	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.002	0.004	47.183	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.879	0.925	50.023	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	190	SER	0	-0.117	-0.060	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.026	-0.021	50.532	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	GLY	0	0.012	0.000	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	ALA	0	-0.033	0.007	52.539	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	194	ILE	0	0.003	-0.003	52.738	0.000	0.000	0.000	0.000	0.000	0.000
177	A	195	PRO	0	-0.038	-0.003	48.252	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	VAL	0	0.031	-0.001	47.035	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	ALA	0	0.018	0.016	42.675	0.002	0.002	0.000	0.000	0.000	0.000
180	A	198	VAL	0	-0.001	-0.008	42.466	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	199	ASN	0	-0.011	-0.013	35.977	0.007	0.007	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.017	0.001	36.233	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	GLY	0	0.042	0.020	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	202	GLU	-1	-0.913	-0.944	37.968	0.014	0.014	0.000	0.000	0.000	0.000
185	A	203	ILE	0	-0.033	-0.011	40.832	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	204	TYR	0	0.068	0.029	43.163	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	205	THR	0	0.042	0.017	43.292	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	206	ALA	0	0.015	0.029	45.670	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	VAL	0	0.015	0.010	47.563	0.000	0.000	0.000	0.000	0.000	0.000
190	A	208	GLN	0	-0.001	0.002	48.517	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.083	-0.078	49.201	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	210	ARG	1	0.920	0.976	51.673	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	211	ALA	0	0.019	0.024	49.410	0.000	0.000	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.058	-0.039	48.081	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	ASP	-1	-0.793	-0.863	51.253	0.016	0.016	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.006	-0.010	50.314	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	ALA	0	-0.031	0.000	45.218	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	GLU	-1	-0.742	-0.826	44.027	0.042	0.042	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.048	-0.020	40.760	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	THR	0	0.009	-0.003	39.608	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	219	TYR	0	0.006	-0.060	42.327	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	ALA	0	0.015	0.008	37.542	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	221	ASN	0	-0.061	-0.029	37.556	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.019	0.001	39.549	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	223	TYR	0	0.008	-0.011	40.533	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	224	ASN	0	-0.023	-0.022	35.932	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.021	0.005	38.574	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	GLY	0	-0.005	-0.002	40.359	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	227	LEU	0	0.001	-0.019	43.212	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	228	TYR	0	0.018	0.006	43.154	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.875	-0.910	47.058	0.009	0.009	0.000	0.000	0.000	0.000
212	A	230	VAL	0	-0.087	-0.037	47.860	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.061	-0.018	47.779	0.000	0.000	0.000	0.000	0.000	0.000
214	A	232	LYS	1	0.979	0.991	51.101	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	233	TYR	0	-0.004	-0.004	53.510	0.000	0.000	0.000	0.000	0.000	0.000
216	A	234	MET	0	0.011	0.023	45.832	0.000	0.000	0.000	0.000	0.000	0.000
217	A	235	SER	0	0.022	0.014	51.272	0.000	0.000	0.000	0.000	0.000	0.000
218	A	236	GLU	-1	-0.755	-0.840	49.852	0.034	0.034	0.000	0.000	0.000	0.000
219	A	237	THR	0	0.003	-0.013	51.069	0.001	0.001	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.042	0.025	47.864	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	HIS	1	0.807	0.904	46.411	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.043	-0.015	43.375	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.023	0.012	40.910	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	242	LEU	0	-0.037	-0.007	36.540	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	ILE	0	-0.004	0.004	36.603	0.003	0.003	0.000	0.000	0.000	0.000
226	A	244	ASN	0	-0.018	0.006	31.791	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	245	PHE	0	0.010	-0.022	32.039	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.786	-0.884	26.758	0.135	0.135	0.000	0.000	0.000	0.000
229	A	247	ILE	0	-0.028	-0.019	26.439	0.003	0.003	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.033	0.004	21.577	0.013	0.013	0.000	0.000	0.000	0.000
231	A	249	SER	0	0.014	0.012	22.015	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.003	-0.014	22.973	0.025	0.025	0.000	0.000	0.000	0.000
233	A	251	ASP	-1	-0.878	-0.917	23.651	0.178	0.178	0.000	0.000	0.000	0.000
234	A	252	TRP	0	0.061	0.035	15.446	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	PHE	0	0.019	0.026	19.781	0.032	0.032	0.000	0.000	0.000	0.000
236	A	254	ASN	0	-0.050	-0.039	21.589	0.018	0.018	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.076	-0.042	18.415	0.007	0.007	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.007	0.013	16.610	0.042	0.042	0.000	0.000	0.000	0.000
239	A	257	PRO	0	-0.017	-0.005	17.603	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.864	0.900	20.536	-0.261	-0.261	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.928	-0.957	21.083	0.329	0.329	0.000	0.000	0.000	0.000
242	A	260	TYR	0	0.005	-0.046	15.052	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	261	GLN	0	0.002	0.014	20.600	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	262	LYS	1	0.867	0.907	23.098	-0.208	-0.208	0.000	0.000	0.000	0.000
245	A	263	ILE	0	0.008	0.012	20.580	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	264	ILE	0	-0.010	-0.006	18.590	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	265	GLU	-1	-0.787	-0.894	22.470	0.176	0.176	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.863	-0.902	26.231	0.178	0.178	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.774	-0.891	23.168	0.188	0.188	0.000	0.000	0.000	0.000
250	A	268	MET	0	-0.053	0.005	24.295	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	269	ASP	-1	-0.767	-0.862	26.641	0.129	0.129	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.805	0.891	26.750	-0.190	-0.190	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.015	0.003	26.627	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	272	GLY	0	0.031	0.023	28.723	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	273	ILE	0	-0.016	-0.027	31.063	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.846	-0.891	29.944	0.112	0.112	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.002	-0.005	30.459	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	276	SER	0	0.005	-0.006	32.760	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	277	LEU	0	-0.039	-0.023	35.652	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	278	LYS	1	0.916	0.975	34.463	-0.069	-0.069	0.000	0.000	0.000	0.000
261	A	279	ILE	0	-0.023	-0.025	33.666	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	280	MET	0	-0.072	-0.035	37.694	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.831	0.909	40.724	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.866	-0.939	38.637	0.056	0.056	0.000	0.000	0.000	0.000
265	A	283	LEU	0	0.013	0.024	35.218	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	284	GLU	-1	-0.737	-0.848	39.704	0.042	0.042	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.868	-0.940	41.985	0.043	0.043	0.000	0.000	0.000	0.000
268	A	286	GLU	-1	-0.849	-0.917	39.635	0.035	0.035	0.000	0.000	0.000	0.000
269	A	287	TYR	0	-0.056	-0.024	35.915	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	288	LYS	1	0.844	0.917	42.948	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	289	GLN	0	-0.069	-0.033	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	290	LYS	1	0.919	0.952	39.990	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	291	CYS	0	-0.061	-0.032	45.027	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	ILE	0	-0.037	-0.012	47.617	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.912	-0.959	47.973	0.020	0.020	0.000	0.000	0.000	0.000
276	A	294	LYS	1	0.804	0.899	46.293	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	295	GLY	0	-0.014	0.003	49.984	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	MET	0	-0.085	-0.028	48.646	0.000	0.000	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.024	-0.013	52.396	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	VAL	0	0.015	-0.005	51.046	0.001	0.001	0.000	0.000	0.000	0.000
281	A	299	ILE	0	-0.065	-0.021	53.737	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	300	PRO	0	0.052	0.016	54.397	0.002	0.002	0.000	0.000	0.000	0.000
283	A	301	ALA	0	0.039	0.017	52.860	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	302	SER	0	-0.007	-0.001	54.944	0.000	0.000	0.000	0.000	0.000	0.000
285	A	303	GLU	-1	-0.872	-0.915	58.222	0.020	0.020	0.000	0.000	0.000	0.000
286	A	304	ILE	0	-0.073	-0.035	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	305	ASP	-1	-0.821	-0.903	58.298	0.028	0.028	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.832	0.883	51.044	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	307	GLU	-1	-0.899	-0.922	56.121	0.035	0.035	0.000	0.000	0.000	0.000
290	A	308	ALA	0	0.036	0.019	58.547	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	PHE	0	-0.056	-0.046	54.601	0.000	0.000	0.000	0.000	0.000	0.000
292	A	310	MET	0	0.001	0.005	53.309	0.002	0.002	0.000	0.000	0.000	0.000
293	A	311	GLU	-1	-0.930	-0.974	55.388	0.029	0.029	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.878	0.942	56.531	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	313	ALA	0	0.034	0.021	51.690	0.000	0.000	0.000	0.000	0.000	0.000
296	A	314	LYS	1	0.844	0.916	52.676	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	315	GLN	0	-0.043	-0.028	54.559	0.000	0.000	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.018	0.014	49.747	0.000	0.000	0.000	0.000	0.000	0.000
299	A	317	TYR	0	-0.004	-0.026	48.227	0.002	0.002	0.000	0.000	0.000	0.000
300	A	318	LYS	1	0.883	0.949	51.223	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	319	ASN	0	-0.031	-0.022	52.288	0.000	0.000	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.015	0.018	46.460	0.000	0.000	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.000	0.016	48.734	0.002	0.002	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.021	-0.018	45.248	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.744	-0.855	48.909	0.044	0.044	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.011	-0.013	51.215	0.000	0.000	0.000	0.000	0.000	0.000
307	A	325	ALA	0	0.021	0.022	45.871	0.001	0.001	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.020	0.018	47.587	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ASN	0	-0.051	-0.044	48.917	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	GLN	0	-0.013	0.007	47.804	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	329	LEU	0	0.028	0.011	43.284	0.001	0.001	0.000	0.000	0.000	0.000
312	A	330	ILE	0	0.011	-0.009	47.249	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	LYS	1	0.824	0.899	50.231	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	332	GLU	-1	-0.781	-0.854	45.490	0.069	0.069	0.000	0.000	0.000	0.000
315	A	333	VAL	0	0.010	0.003	44.973	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	LYS	1	0.878	0.960	47.593	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	335	GLY	0	0.017	0.024	49.563	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	336	GLU	-1	-0.991	-1.001	47.810	0.058	0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:VAL)