FMO DATABASE

FMODB ID: K9733

Calculation Name: 3HC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HC7

Chain ID: A

ChEMBL ID:

UniProt ID: O64205

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	OptH
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3377119.665476
FMO2-HF: Nuclear repulsion	3279076.0904
FMO2-HF: Total energy	-98043.575076
FMO2-MP2: Total energy	-98333.895975

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-29.698	-24.72	14.462	-9.653	-9.787	-0.056

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PRO	0	0.095	0.062	3.766	-1.986	0.231	-0.012	-1.098	-1.107	0.006
4	A	5	TRP	0	-0.005	-0.002	5.857	0.531	0.531	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.003	0.013	8.798	0.149	0.149	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.009	0.008	10.926	0.006	0.006	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.010	0.014	15.084	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.002	-0.002	18.650	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.034	0.024	22.022	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.053	0.033	25.127	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.048	-0.049	28.478	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.004	-0.009	31.658	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.043	-0.002	27.052	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.041	-0.022	27.773	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.858	-0.921	25.395	-0.277	-0.277	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.012	-0.005	21.383	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.000	-0.008	19.167	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.006	0.019	22.538	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.018	-0.024	24.779	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.046	0.020	26.167	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.039	0.035	24.531	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.011	0.012	21.239	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.002	0.010	20.010	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.884	-0.967	20.310	-0.234	-0.234	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.006	-0.022	18.053	0.010	0.010	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.016	0.001	15.937	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.808	0.887	16.045	0.266	0.266	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.818	-0.893	18.442	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.032	-0.020	13.599	0.028	0.028	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.011	0.010	12.612	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.891	-0.941	11.700	-0.323	-0.323	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.052	-0.022	9.011	0.063	0.063	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.038	-0.036	7.999	-0.392	-0.392	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.732	0.854	3.248	4.847	5.290	0.008	-0.181	-0.270	0.000
35	A	36	TRP	0	0.031	-0.001	9.146	0.012	0.012	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.052	-0.030	12.662	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.032	-0.006	14.446	0.032	0.032	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.011	0.005	16.951	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.037	0.007	19.928	0.037	0.037	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.088	-0.057	22.808	0.025	0.025	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.009	-0.019	24.939	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.026	-0.015	26.749	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.027	0.041	28.428	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.014	-0.002	30.111	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.049	0.006	33.825	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.020	0.010	36.313	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.017	-0.001	37.114	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.039	0.005	32.872	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.045	0.041	30.987	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.036	0.014	31.958	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.096	-0.070	30.291	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.039	0.003	27.883	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.907	-0.956	27.134	-0.184	-0.184	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.896	0.951	26.835	0.182	0.182	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.048	0.027	24.189	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.005	-0.003	22.555	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.031	-0.014	21.971	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.838	-0.916	19.820	-0.460	-0.460	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.007	-0.013	16.693	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.003	-0.007	16.965	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.021	0.002	16.802	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.054	0.005	14.756	-0.182	-0.182	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.012	0.009	12.522	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.785	-0.873	11.662	-0.562	-0.562	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.056	-0.012	12.093	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.832	0.915	8.545	0.855	0.855	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.001	0.001	7.327	-0.541	-0.541	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.808	-0.896	7.954	-0.733	-0.733	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.081	-0.031	8.038	0.027	0.027	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.823	-0.896	1.821	-26.251	-29.274	12.610	-5.508	-4.079	-0.059
71	A	72	PRO	0	0.005	-0.007	4.541	0.189	0.204	-0.001	-0.013	-0.001	0.000
72	A	73	TYR	0	-0.026	-0.013	2.886	-0.599	0.913	0.273	-0.648	-1.137	0.006
73	A	74	ALA	0	-0.044	0.010	2.498	-3.910	-0.531	1.521	-2.170	-2.731	-0.011
74	A	75	ASP	-1	-0.846	-0.918	3.638	-0.990	-0.555	0.063	-0.035	-0.462	0.002
75	A	76	PHE	0	-0.036	-0.046	6.371	-0.337	-0.337	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.033	0.022	9.354	0.165	0.165	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.028	-0.010	12.445	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.019	0.014	15.998	0.048	0.048	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.035	0.020	18.933	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.062	-0.051	22.515	0.017	0.017	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.093	0.054	25.909	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.034	0.034	28.560	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.035	0.004	25.314	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.050	-0.027	24.215	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.024	0.014	25.319	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.017	0.008	22.242	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.024	-0.001	19.617	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.025	0.013	21.863	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.025	-0.052	24.290	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.031	-0.006	18.706	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.018	0.004	18.751	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.858	0.916	21.220	0.131	0.131	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.037	-0.054	24.595	0.013	0.013	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.026	-0.020	21.025	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.057	-0.007	16.533	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.014	0.003	19.633	0.015	0.015	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.016	0.010	21.837	0.021	0.021	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.050	0.021	22.955	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.051	-0.022	23.741	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.006	0.019	22.446	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.829	0.874	19.408	0.346	0.346	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.030	-0.021	15.661	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.010	0.019	16.502	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.827	0.912	13.162	0.492	0.492	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.034	-0.034	10.893	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.027	0.026	12.755	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.038	-0.021	10.517	0.049	0.049	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.811	0.907	5.939	1.197	1.197	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.045	0.000	9.416	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.943	0.972	8.416	0.171	0.171	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.834	0.932	11.728	0.315	0.315	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.004	0.007	14.251	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.024	-0.008	17.269	0.041	0.041	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.009	-0.006	19.810	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.060	0.029	20.681	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.055	0.024	26.215	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.022	-0.013	26.135	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.019	0.011	28.889	0.011	0.011	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.074	-0.006	27.245	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.832	0.916	28.243	0.094	0.094	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.021	0.019	27.268	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.852	0.917	29.776	0.054	0.054	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.020	0.021	32.075	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.059	-0.015	23.192	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.027	0.013	28.107	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.013	0.018	23.675	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.049	0.013	27.418	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.740	-0.854	27.035	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.962	-0.986	26.241	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.001	-0.005	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.048	-0.030	32.565	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.049	-0.024	34.385	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	PRO	0	-0.010	0.014	34.337	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.027	-0.028	30.883	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.013	-0.004	32.901	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.017	0.010	34.343	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.022	-0.026	35.268	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.901	-0.940	36.337	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.008	-0.005	35.870	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.034	-0.038	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.010	0.030	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.031	0.006	33.512	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.050	-0.029	31.801	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.905	-0.971	34.650	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.812	-0.849	30.909	-0.133	-0.133	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.882	0.942	30.360	0.079	0.079	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.030	-0.014	24.361	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.933	-0.979	27.246	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.015	-0.005	26.686	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.032	0.004	22.343	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.895	-0.952	22.509	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.007	0.008	23.759	0.016	0.016	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.089	-0.034	19.235	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.016	-0.007	16.631	0.009	0.009	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.057	-0.009	14.858	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.835	-0.927	15.317	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.015	-0.021	17.046	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.842	0.928	18.982	0.141	0.141	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.805	-0.913	21.616	-0.172	-0.172	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.008	0.006	21.474	0.021	0.021	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.066	0.000	26.978	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.765	0.863	30.576	0.107	0.107	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.753	-0.873	33.892	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.036	-0.018	37.311	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.918	-0.963	32.891	-0.120	-0.120	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.059	0.029	35.872	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.018	0.005	35.510	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.006	0.006	31.658	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.051	-0.053	33.221	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.008	0.022	35.876	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.890	0.956	38.335	0.046	0.046	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.807	-0.917	38.365	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.919	-0.977	40.827	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.827	-0.908	43.411	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.056	-0.020	38.532	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	HIS	0	-0.027	-0.020	42.488	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.902	-0.929	45.396	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.014	-0.007	46.392	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.834	-0.939	46.661	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.001	0.014	41.392	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.019	-0.010	42.525	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.015	0.003	43.671	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.016	0.017	41.811	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.813	0.877	38.178	0.074	0.074	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.029	0.001	39.455	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.030	-0.021	39.760	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.063	-0.039	34.211	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.938	0.968	35.843	0.090	0.090	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.023	0.018	37.326	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.013	-0.013	38.174	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.009	-0.005	39.247	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.032	0.018	41.991	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.030	0.003	45.374	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.008	-0.001	45.565	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.010	0.002	44.508	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.987	0.980	39.384	0.101	0.101	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.815	-0.903	39.734	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.100	-0.032	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.062	0.015	43.492	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.002	-0.004	45.295	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.031	-0.007	46.227	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.043	0.008	41.062	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.049	-0.015	46.430	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.063	-0.030	49.297	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.985	-0.980	46.031	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.053	-0.013	47.414	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.034	0.015	49.680	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.054	-0.029	50.015	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.881	0.938	53.075	0.053	0.053	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.009	0.001	55.485	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.089	0.038	52.916	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.023	-0.024	53.809	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.842	-0.911	54.024	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.061	0.025	51.180	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.057	-0.036	49.855	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.001	-0.003	50.167	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.020	0.025	47.807	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.048	0.015	46.019	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.018	-0.011	45.685	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.033	0.022	46.793	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.007	-0.001	42.162	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.025	-0.016	41.900	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.895	-0.948	42.420	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.036	-0.016	43.242	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.016	-0.019	37.333	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.042	-0.025	38.516	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.050	-0.021	39.828	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.016	-0.023	36.971	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.037	0.005	35.366	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.913	0.946	35.259	0.131	0.131	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.031	0.015	38.131	0.007	0.007	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.914	0.968	38.416	0.100	0.100	0.000	0.000	0.000	0.000
233	A	234	MET	0	0.019	0.034	38.661	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.033	-0.024	39.377	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.835	-0.930	34.903	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.902	0.940	35.406	0.072	0.072	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.024	0.016	37.110	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.075	0.037	35.711	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.063	0.045	34.033	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.070	0.002	31.755	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.012	-0.021	27.940	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.015	0.003	27.637	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.890	0.931	22.834	0.189	0.189	0.000	0.000	0.000	0.000
244	A	245	TYR	0	-0.012	-0.006	22.557	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.075	0.062	21.941	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.044	-0.021	20.308	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.007	0.007	18.191	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.852	-0.951	17.225	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.031	-0.001	16.787	0.016	0.016	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.020	-0.014	13.481	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.833	0.933	12.519	0.110	0.110	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.057	-0.019	9.597	-0.092	-0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)