FMO DATABASE

FMODB ID: MVQNZ

Calculation Name: 2HOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HOI

Chain ID: A

ChEMBL ID:

UniProt ID: P06956

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4493307.040219
FMO2-HF: Nuclear repulsion	4364684.387388
FMO2-HF: Total energy	-128622.65283
FMO2-MP2: Total energy	-128993.320955

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:20:SER)

Summations of interaction energy for fragment #1(A:20:SER)

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.
-19.347	-17.838	14.423	-8.058	-7.874	-0.066

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.001

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	22	GLU	-1	-0.826	-0.921	1.945	-18.364	-18.862	14.161	-7.255	-6.409	-0.070
4	A	23	VAL	0	-0.001	0.003	2.843	0.930	1.981	0.251	-0.364	-0.938	0.001
5	A	24	ARG	1	0.867	0.910	3.328	-3.550	-2.594	0.011	-0.439	-0.527	0.003
6	A	25	LYS	1	0.882	0.924	6.209	1.245	1.245	0.000	0.000	0.000	0.000
7	A	26	ASN	0	-0.031	-0.031	7.276	0.356	0.356	0.000	0.000	0.000	0.000
8	A	27	LEU	0	-0.008	-0.007	7.357	0.208	0.208	0.000	0.000	0.000	0.000
9	A	28	MET	0	-0.006	-0.001	10.252	0.118	0.118	0.000	0.000	0.000	0.000
10	A	29	ASP	-1	-0.786	-0.849	12.039	-0.560	-0.560	0.000	0.000	0.000	0.000
11	A	30	MET	0	-0.075	-0.032	12.319	0.078	0.078	0.000	0.000	0.000	0.000
12	A	31	PHE	0	-0.011	-0.005	14.387	0.052	0.052	0.000	0.000	0.000	0.000
13	A	32	ARG	1	0.802	0.870	15.695	0.368	0.368	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.808	-0.869	17.859	-0.236	-0.236	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.950	0.959	19.117	0.073	0.073	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.047	-0.023	20.618	0.003	0.003	0.000	0.000	0.000	0.000
17	A	36	ALA	0	-0.008	0.021	20.660	0.005	0.005	0.000	0.000	0.000	0.000
18	A	37	PHE	0	-0.045	-0.026	17.988	0.000	0.000	0.000	0.000	0.000	0.000
19	A	38	SER	0	0.028	0.010	23.332	0.013	0.013	0.000	0.000	0.000	0.000
20	A	39	GLU	-1	-0.768	-0.893	24.568	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	40	HIS	0	-0.034	-0.019	25.662	0.009	0.009	0.000	0.000	0.000	0.000
22	A	41	THR	0	0.009	0.003	21.833	0.007	0.007	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.038	0.014	16.550	0.011	0.011	0.000	0.000	0.000	0.000
24	A	43	LYS	1	0.851	0.909	21.744	0.022	0.022	0.000	0.000	0.000	0.000
25	A	44	MET	0	-0.031	-0.016	24.046	0.014	0.014	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.032	0.034	16.279	0.011	0.011	0.000	0.000	0.000	0.000
27	A	46	LEU	0	0.030	0.009	18.369	0.016	0.016	0.000	0.000	0.000	0.000
28	A	47	SER	0	-0.065	-0.032	20.408	0.020	0.020	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.009	0.000	19.795	0.010	0.010	0.000	0.000	0.000	0.000
30	A	49	CYS	0	-0.012	-0.003	16.633	0.005	0.005	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.948	0.986	18.158	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	51	SER	0	-0.039	-0.028	20.402	0.012	0.012	0.000	0.000	0.000	0.000
33	A	52	TRP	0	-0.002	-0.021	14.339	0.003	0.003	0.000	0.000	0.000	0.000
34	A	53	ALA	0	0.055	0.023	16.129	0.011	0.011	0.000	0.000	0.000	0.000
35	A	54	ALA	0	-0.025	-0.005	17.482	0.018	0.018	0.000	0.000	0.000	0.000
36	A	55	TRP	0	0.017	0.003	19.507	0.005	0.005	0.000	0.000	0.000	0.000
37	A	56	CYS	0	-0.007	0.006	16.391	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	57	LYS	1	0.952	0.986	18.392	-0.148	-0.148	0.000	0.000	0.000	0.000
39	A	58	LEU	0	-0.086	-0.050	19.160	0.005	0.005	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.052	-0.027	21.459	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	60	ASN	0	-0.016	0.001	18.698	0.014	0.014	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.805	0.889	16.739	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	62	LYS	1	0.871	0.914	10.726	-0.267	-0.267	0.000	0.000	0.000	0.000
44	A	63	TRP	0	0.023	-0.004	11.262	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.042	-0.001	6.474	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	65	PRO	0	0.033	-0.002	6.480	0.038	0.038	0.000	0.000	0.000	0.000
47	A	66	ALA	0	-0.013	-0.003	9.483	0.047	0.047	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.773	-0.868	12.564	0.197	0.197	0.000	0.000	0.000	0.000
49	A	68	PRO	0	-0.002	-0.020	15.256	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.794	-0.900	18.569	0.040	0.040	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.775	-0.869	16.627	0.132	0.132	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.049	-0.034	17.280	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	72	ARG	1	0.770	0.876	20.030	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.756	-0.864	22.799	0.068	0.068	0.000	0.000	0.000	0.000
55	A	74	TYR	0	-0.014	0.002	21.385	0.000	0.000	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.041	-0.037	22.837	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.027	0.013	25.567	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	77	TYR	0	0.011	0.020	24.996	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	78	LEU	0	-0.076	-0.043	24.679	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	79	GLN	0	-0.041	-0.040	28.497	0.000	0.000	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.009	0.014	31.404	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	81	ARG	1	0.895	0.956	28.306	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	82	GLY	0	0.035	0.026	32.795	0.000	0.000	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.120	-0.055	28.725	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	ALA	0	0.036	0.025	32.768	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	85	VAL	0	0.078	0.018	31.611	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.912	0.945	30.215	0.031	0.031	0.000	0.000	0.000	0.000
68	A	87	THR	0	-0.004	-0.008	28.680	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	88	ILE	0	0.047	0.032	26.931	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	89	GLN	0	-0.009	-0.017	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.010	0.008	24.325	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	91	HIS	0	0.053	0.034	22.708	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.044	0.034	20.043	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	93	GLY	0	-0.011	-0.012	19.879	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	94	GLN	0	-0.041	-0.038	19.699	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	95	LEU	0	0.036	0.025	16.143	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	96	ASN	0	-0.005	-0.009	15.234	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	97	MET	0	-0.030	-0.006	15.508	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.054	0.028	11.839	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	99	HIS	0	0.034	0.025	10.525	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	100	ARG	1	0.985	0.993	10.947	0.190	0.190	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.885	0.932	12.289	0.238	0.238	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.018	0.004	7.463	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	103	GLY	0	-0.006	0.014	7.304	-0.357	-0.357	0.000	0.000	0.000	0.000
85	A	104	LEU	0	-0.029	0.001	5.561	0.002	0.002	0.000	0.000	0.000	0.000
86	A	105	PRO	0	0.042	0.005	9.291	0.010	0.010	0.000	0.000	0.000	0.000
87	A	106	ARG	1	0.806	0.897	12.678	0.189	0.189	0.000	0.000	0.000	0.000
88	A	107	PRO	0	0.088	0.037	14.541	0.013	0.013	0.000	0.000	0.000	0.000
89	A	108	SER	0	-0.029	-0.028	17.305	0.013	0.013	0.000	0.000	0.000	0.000
90	A	109	ASP	-1	-0.837	-0.891	17.801	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	110	SER	0	-0.016	0.008	18.671	0.009	0.009	0.000	0.000	0.000	0.000
92	A	111	ASN	0	0.056	0.001	20.515	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	112	ALA	0	0.063	0.034	22.334	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	113	VAL	0	0.016	0.006	20.198	0.001	0.001	0.000	0.000	0.000	0.000
95	A	114	SER	0	0.003	0.004	23.463	0.000	0.000	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.001	-0.011	25.634	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	VAL	0	0.015	0.014	25.657	0.002	0.002	0.000	0.000	0.000	0.000
98	A	117	MET	0	-0.008	0.009	25.728	0.002	0.002	0.000	0.000	0.000	0.000
99	A	118	ARG	1	0.899	0.951	28.554	0.024	0.024	0.000	0.000	0.000	0.000
100	A	119	ARG	1	0.866	0.908	31.351	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	120	ILE	0	0.019	0.016	28.474	0.000	0.000	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.872	0.932	30.641	0.026	0.026	0.000	0.000	0.000	0.000
103	A	122	LYS	1	0.869	0.916	33.928	0.004	0.004	0.000	0.000	0.000	0.000
104	A	123	GLU	-1	-0.738	-0.825	34.981	0.013	0.013	0.000	0.000	0.000	0.000
105	A	124	ASN	0	0.006	-0.017	34.547	0.002	0.002	0.000	0.000	0.000	0.000
106	A	125	VAL	0	-0.054	-0.030	37.560	0.000	0.000	0.000	0.000	0.000	0.000
107	A	126	ASP	-1	-0.830	-0.895	39.769	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	127	ALA	0	-0.038	-0.004	40.326	0.001	0.001	0.000	0.000	0.000	0.000
109	A	128	GLY	0	0.028	0.027	42.103	0.001	0.001	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.842	-0.901	36.041	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.940	0.966	40.575	0.005	0.005	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.034	-0.020	38.487	0.001	0.001	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.881	0.942	39.704	0.001	0.001	0.000	0.000	0.000	0.000
114	A	133	GLN	0	-0.031	-0.032	40.472	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	134	ALA	0	-0.039	-0.022	42.622	0.002	0.002	0.000	0.000	0.000	0.000
116	A	135	LEU	0	0.055	0.043	44.386	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	136	ALA	0	0.036	0.022	48.043	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	137	PHE	0	0.009	0.006	50.126	0.001	0.001	0.000	0.000	0.000	0.000
119	A	138	GLU	-1	-0.728	-0.853	51.777	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	139	ARG	1	0.850	0.907	54.558	0.013	0.013	0.000	0.000	0.000	0.000
121	A	140	THR	0	0.073	0.032	57.674	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	ASP	-1	-0.843	-0.915	55.189	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	142	PHE	0	-0.035	-0.024	55.804	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	ASP	-1	-0.802	-0.877	57.423	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	144	GLN	0	0.024	0.022	59.360	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	VAL	0	-0.015	-0.023	55.977	0.001	0.001	0.000	0.000	0.000	0.000
127	A	146	ARG	1	0.839	0.907	59.287	0.011	0.011	0.000	0.000	0.000	0.000
128	A	147	SER	0	0.016	0.019	61.218	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	LEU	0	-0.011	-0.006	61.079	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	MET	0	-0.064	-0.034	58.544	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.944	-0.965	62.185	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	151	ASN	0	0.002	-0.005	64.107	0.000	0.000	0.000	0.000	0.000	0.000
133	A	152	SER	0	-0.069	-0.042	61.492	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.804	-0.904	63.472	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.798	0.898	57.396	0.000	0.000	0.000	0.000	0.000	0.000
136	A	155	CYS	0	0.054	0.022	57.017	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	GLN	0	-0.038	-0.036	51.762	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.740	-0.843	55.166	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	158	ILE	0	0.067	0.054	57.476	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ARG	1	0.796	0.910	50.243	0.004	0.004	0.000	0.000	0.000	0.000
141	A	160	ASN	0	0.000	-0.011	52.192	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	LEU	0	0.084	0.045	53.251	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	ALA	0	0.017	0.026	54.321	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	PHE	0	-0.046	-0.032	46.038	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.020	-0.008	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.035	0.012	52.243	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	ILE	0	-0.004	-0.008	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	ALA	0	-0.025	-0.006	47.903	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	168	TYR	0	-0.079	-0.063	48.908	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	169	ASN	0	0.013	0.007	51.513	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.012	-0.012	48.411	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	171	LEU	0	0.013	0.025	46.277	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.012	0.025	43.537	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.865	0.901	38.045	0.043	0.043	0.000	0.000	0.000	0.000
155	A	174	ILE	0	0.039	0.012	39.317	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	175	ALA	0	-0.018	-0.022	37.235	0.001	0.001	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.846	-0.908	39.153	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.048	0.024	41.203	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	ALA	0	-0.045	-0.023	40.834	0.001	0.001	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.817	0.910	37.438	0.039	0.039	0.000	0.000	0.000	0.000
161	A	180	ILE	0	0.019	0.037	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	ARG	1	0.799	0.894	41.260	0.028	0.028	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.023	0.005	47.227	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	LYS	1	0.888	0.936	45.101	0.030	0.030	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.883	-0.924	45.973	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	185	ILE	0	-0.068	-0.030	49.328	0.000	0.000	0.000	0.000	0.000	0.000
167	A	186	SER	0	0.023	0.025	52.778	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.783	0.856	55.711	0.018	0.018	0.000	0.000	0.000	0.000
169	A	188	THR	0	0.026	0.020	57.808	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.813	-0.913	60.163	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	190	GLY	0	-0.070	-0.029	62.879	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	GLY	0	0.008	-0.005	63.216	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.896	0.956	58.845	0.020	0.020	0.000	0.000	0.000	0.000
174	A	193	MET	0	0.016	0.013	55.555	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	LEU	0	0.001	0.009	52.510	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	ILE	0	-0.026	-0.021	48.052	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	HIS	0	0.052	0.028	45.157	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.049	-0.030	42.161	0.001	0.001	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.067	0.044	42.946	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.908	0.943	32.246	0.051	0.051	0.000	0.000	0.000	0.000
181	A	200	THR	0	0.042	0.013	38.243	0.003	0.003	0.000	0.000	0.000	0.000
182	A	201	ALA	0	-0.054	-0.026	36.523	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.035	-0.025	33.720	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	LEU	0	0.034	0.022	33.723	0.003	0.003	0.000	0.000	0.000	0.000
185	A	204	VAL	0	0.054	0.030	36.099	0.003	0.003	0.000	0.000	0.000	0.000
186	A	205	SER	0	-0.049	-0.029	38.622	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	THR	0	0.035	0.011	39.518	0.003	0.003	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.024	0.012	42.275	0.002	0.002	0.000	0.000	0.000	0.000
189	A	208	GLY	0	0.022	0.030	44.165	0.003	0.003	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.012	-0.008	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	210	GLU	-1	-0.905	-0.948	46.112	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	211	LYS	1	0.852	0.936	46.182	0.032	0.032	0.000	0.000	0.000	0.000
193	A	212	ALA	0	0.042	0.038	50.433	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.021	-0.010	52.479	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	SER	0	0.022	0.001	55.800	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	LEU	0	0.040	0.013	59.109	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	GLY	0	0.018	0.012	61.947	0.001	0.001	0.000	0.000	0.000	0.000
198	A	217	VAL	0	0.012	-0.001	54.915	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	THR	0	-0.008	-0.016	57.777	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	LYS	1	0.956	0.993	59.042	0.013	0.013	0.000	0.000	0.000	0.000
201	A	220	LEU	0	-0.018	-0.001	57.722	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	VAL	0	0.006	-0.006	54.323	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.794	-0.895	56.824	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	223	ARG	1	0.886	0.949	59.787	0.007	0.007	0.000	0.000	0.000	0.000
205	A	224	TRP	0	0.025	-0.022	51.971	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.024	-0.002	55.006	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.054	-0.022	57.436	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	VAL	0	0.011	0.008	58.449	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	SER	0	-0.102	-0.072	54.695	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	GLY	0	0.089	0.048	56.388	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	VAL	0	-0.040	-0.030	51.933	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	ALA	0	-0.029	-0.023	53.255	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.883	-0.921	55.520	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.802	-0.897	50.134	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	234	PRO	0	0.031	0.019	51.630	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	ASN	0	-0.070	-0.038	46.743	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	236	ASN	0	-0.002	-0.010	46.727	0.000	0.000	0.000	0.000	0.000	0.000
218	A	237	TYR	0	-0.070	-0.049	40.142	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	238	LEU	0	0.007	0.011	47.003	0.002	0.002	0.000	0.000	0.000	0.000
220	A	239	PHE	0	0.008	0.010	47.252	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	CYS	0	0.002	0.021	47.221	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	ARG	1	0.970	0.975	44.718	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	242	VAL	0	0.060	0.026	49.033	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.914	0.962	48.362	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	244	LYS	1	1.008	0.978	53.405	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	245	ASN	0	0.014	0.013	55.850	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	GLY	0	0.035	0.026	57.561	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	VAL	0	0.025	0.026	56.055	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	248	ALA	0	0.002	-0.011	53.769	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	ALA	0	-0.034	-0.019	50.322	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	PRO	0	0.016	0.000	49.650	0.000	0.000	0.000	0.000	0.000	0.000
232	A	251	SER	0	0.043	0.027	45.503	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	ALA	0	0.119	0.075	45.873	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	THR	0	-0.041	-0.021	41.462	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	254	SER	0	-0.009	-0.004	40.601	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	GLN	0	0.009	0.026	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	256	LEU	0	-0.019	-0.005	42.112	0.003	0.003	0.000	0.000	0.000	0.000
238	A	257	SER	0	0.009	-0.005	39.448	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	258	THR	0	0.074	0.014	37.162	0.001	0.001	0.000	0.000	0.000	0.000
240	A	259	ARG	1	0.909	0.948	38.913	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	260	ALA	0	0.011	0.001	40.780	0.001	0.001	0.000	0.000	0.000	0.000
242	A	261	LEU	0	0.001	0.007	42.788	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.880	-0.933	39.716	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	263	GLY	0	-0.019	-0.003	44.179	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ILE	0	-0.015	0.007	46.442	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	PHE	0	0.021	0.015	46.168	0.000	0.000	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.832	-0.900	46.074	0.005	0.005	0.000	0.000	0.000	0.000
248	A	267	ALA	0	-0.040	-0.036	48.818	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	THR	0	-0.009	-0.012	51.671	0.000	0.000	0.000	0.000	0.000	0.000
250	A	269	HIS	0	0.031	0.015	51.464	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.876	0.931	49.087	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.059	-0.011	54.286	0.001	0.001	0.000	0.000	0.000	0.000
253	A	272	ILE	0	0.001	0.000	57.057	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	TYR	0	-0.014	-0.013	55.142	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	GLY	0	0.056	0.052	56.826	0.001	0.001	0.000	0.000	0.000	0.000
256	A	275	ALA	0	-0.082	-0.062	53.022	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LYS	1	0.848	0.913	44.966	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	277	ASP	-1	-0.782	-0.861	49.237	0.010	0.010	0.000	0.000	0.000	0.000
259	A	278	ASP	-1	-0.970	-0.976	47.837	0.015	0.015	0.000	0.000	0.000	0.000
260	A	279	SER	0	-0.014	-0.037	46.674	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	GLY	0	0.004	0.003	42.872	0.002	0.002	0.000	0.000	0.000	0.000
262	A	281	GLN	0	-0.002	0.000	41.950	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	282	ARG	1	0.930	0.955	34.924	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	283	TYR	0	-0.064	-0.052	39.528	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.061	0.047	45.022	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	285	ALA	0	0.043	0.037	47.355	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	TRP	0	-0.066	-0.029	47.206	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	SER	0	-0.035	-0.033	42.947	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	GLY	0	0.047	0.002	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	HIS	0	-0.011	-0.005	39.067	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	290	SER	0	-0.001	-0.010	43.409	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.075	0.049	46.945	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	ARG	1	0.779	0.883	41.348	0.030	0.030	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.031	-0.015	44.843	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	GLY	0	0.003	-0.005	47.294	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	ALA	0	0.052	0.020	49.930	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	ALA	0	-0.040	-0.025	48.024	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	ARG	1	0.809	0.876	49.976	0.014	0.014	0.000	0.000	0.000	0.000
279	A	298	ASP	-1	-0.719	-0.824	52.596	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.055	-0.022	50.235	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	ALA	0	0.021	0.006	52.781	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	ARG	1	0.815	0.878	54.808	0.013	0.013	0.000	0.000	0.000	0.000
283	A	302	ALA	0	-0.056	-0.018	57.864	0.000	0.000	0.000	0.000	0.000	0.000
284	A	303	GLY	0	0.023	0.022	58.278	0.000	0.000	0.000	0.000	0.000	0.000
285	A	304	VAL	0	-0.047	-0.013	53.851	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	305	SER	0	-0.013	-0.034	54.063	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	306	ILE	0	0.065	0.003	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.017	-0.009	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.809	-0.859	48.772	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	309	ILE	0	0.003	0.008	48.320	0.000	0.000	0.000	0.000	0.000	0.000
291	A	310	MET	0	-0.090	-0.049	44.918	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	311	GLN	0	0.006	0.015	45.195	0.000	0.000	0.000	0.000	0.000	0.000
293	A	312	ALA	0	0.039	0.027	46.618	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	313	GLY	0	-0.017	-0.019	45.294	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	GLY	0	-0.029	-0.014	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	315	TRP	0	-0.122	-0.051	40.695	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	316	THR	0	0.042	0.013	37.284	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	ASN	0	-0.021	-0.017	36.251	0.002	0.002	0.000	0.000	0.000	0.000
299	A	318	VAL	0	0.145	0.051	39.731	0.002	0.002	0.000	0.000	0.000	0.000
300	A	319	ASN	0	0.006	-0.001	39.954	0.004	0.004	0.000	0.000	0.000	0.000
301	A	320	ILE	0	-0.103	-0.037	37.255	0.002	0.002	0.000	0.000	0.000	0.000
302	A	321	VAL	0	0.066	0.028	41.419	0.002	0.002	0.000	0.000	0.000	0.000
303	A	322	MET	0	0.060	0.031	45.022	0.002	0.002	0.000	0.000	0.000	0.000
304	A	323	ASN	0	-0.053	-0.033	40.820	0.003	0.003	0.000	0.000	0.000	0.000
305	A	324	TYR	0	-0.042	-0.022	41.228	0.001	0.001	0.000	0.000	0.000	0.000
306	A	325	ILE	0	0.058	0.031	47.115	0.002	0.002	0.000	0.000	0.000	0.000
307	A	326	ARG	1	0.910	0.980	43.841	0.020	0.020	0.000	0.000	0.000	0.000
308	A	327	ASN	0	-0.042	-0.018	50.331	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	LEU	0	0.014	0.024	52.925	0.001	0.001	0.000	0.000	0.000	0.000
310	A	329	ASP	-1	-0.814	-0.911	55.517	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	330	SER	0	-0.056	-0.034	56.154	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	GLU	-1	-0.933	-0.961	52.490	-0.023	-0.023	0.000	0.000	0.000	0.000
313	A	332	THR	0	-0.047	-0.022	53.931	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	333	GLY	0	-0.010	0.002	55.654	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	ALA	0	-0.031	-0.036	56.216	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	MET	0	0.021	0.003	57.361	0.000	0.000	0.000	0.000	0.000	0.000
317	A	336	VAL	0	0.044	0.029	58.499	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	ARG	1	0.993	0.997	58.183	0.019	0.019	0.000	0.000	0.000	0.000
319	A	338	LEU	0	-0.012	-0.011	61.824	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	LEU	0	-0.064	-0.031	62.043	0.000	0.000	0.000	0.000	0.000	0.000
321	A	340	GLU	-1	-0.986	-0.983	64.514	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	341	ASP	-1	-1.033	-0.992	67.124	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)