FMO DATABASE

FMODB ID: P9Y92

Calculation Name: 2AHN-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AHN

Chain ID: A

ChEMBL ID:

UniProt ID: P50694

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2444751.723454
FMO2-HF: Nuclear repulsion	2358772.102077
FMO2-HF: Total energy	-85979.621377
FMO2-MP2: Total energy	-86216.813287

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:1:ALA)

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

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.
-172.77	-164.522	10.076	-7.515	-10.807	-0.068

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.916

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	3	ILE	0	-0.042	-0.014	2.731	0.483	2.387	0.429	-0.747	-1.585	-0.002
4	A	4	SER	0	0.012	0.004	5.038	4.793	4.808	-0.001	-0.004	-0.010	0.000
5	A	5	PHE	0	-0.013	-0.022	8.310	1.114	1.114	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.850	0.919	11.211	16.810	16.810	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.012	-0.014	14.404	0.119	0.119	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.027	-0.015	17.583	0.696	0.696	0.000	0.000	0.000	0.000
9	A	221	CYS	0	-0.064	-0.014	16.856	1.006	1.006	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.003	0.009	22.284	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.009	0.002	22.737	0.533	0.533	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.030	-0.005	22.510	-0.458	-0.458	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.004	0.005	18.068	0.337	0.337	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.030	-0.005	19.187	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.015	-0.001	13.886	0.336	0.336	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.026	0.027	15.183	0.666	0.666	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.074	-0.056	10.521	-1.078	-1.078	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.018	0.010	11.631	1.533	1.533	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.015	-0.002	10.739	-2.580	-2.580	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.002	-0.008	12.119	2.119	2.119	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.933	-0.979	14.415	-18.267	-18.267	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.046	-0.023	17.024	0.277	0.277	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.952	0.998	13.089	21.223	21.223	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.015	-0.003	12.004	0.254	0.254	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.028	0.021	11.412	-2.623	-2.623	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.023	0.022	6.861	-0.757	-0.757	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.010	-0.003	9.865	2.102	2.102	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.042	0.019	11.685	2.360	2.360	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.064	0.029	12.530	-1.167	-1.167	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.012	0.003	14.954	0.739	0.739	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.044	-0.022	12.322	0.347	0.347	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.864	-0.940	17.698	-12.925	-12.925	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.011	-0.005	14.946	-0.630	-0.630	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.053	0.023	18.941	0.460	0.460	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.012	-0.017	20.397	-0.535	-0.535	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.042	0.009	20.227	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.018	0.021	18.860	-0.311	-0.311	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.001	-0.028	13.782	-0.624	-0.624	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.019	-0.006	12.005	0.876	0.876	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.037	-0.018	8.845	-0.645	-0.645	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.018	0.014	6.028	2.898	2.898	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.812	-0.895	4.598	-55.774	-55.538	-0.001	-0.058	-0.178	0.000
43	A	43	THR	0	-0.071	-0.026	1.707	8.398	7.703	6.335	-2.772	-2.868	-0.034
44	A	44	PRO	0	0.001	-0.004	3.452	-8.726	-7.795	0.015	-0.594	-0.352	-0.004
45	A	45	VAL	0	0.004	0.006	2.906	-10.750	-10.145	0.112	-0.255	-0.461	-0.002
46	A	46	PRO	0	-0.047	-0.035	5.598	5.114	5.114	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.035	-0.048	5.115	-1.455	-1.455	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.004	0.004	7.136	0.502	0.502	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.043	0.021	9.167	1.461	1.461	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.938	0.981	9.870	17.868	17.868	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.019	0.004	6.352	0.074	0.074	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.026	0.013	11.806	0.592	0.592	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.017	0.014	15.149	-0.660	-0.660	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.785	0.899	17.588	16.072	16.072	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.070	0.037	21.120	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.036	0.008	24.208	0.233	0.233	0.000	0.000	0.000	0.000
57	A	67	CYS	0	-0.067	-0.006	24.236	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.034	-0.015	27.003	0.297	0.297	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.034	0.012	28.683	-0.350	-0.350	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.790	-0.837	30.626	-9.065	-9.065	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.029	-0.004	34.064	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.153	-0.110	34.456	0.086	0.086	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.005	-0.010	32.041	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.919	0.973	29.898	9.170	9.170	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.035	-0.026	22.807	0.152	0.152	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.033	-0.024	27.086	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.015	0.001	26.745	0.157	0.157	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.057	-0.041	24.120	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.085	0.029	20.227	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.820	-0.901	21.272	-12.665	-12.665	0.000	0.000	0.000	0.000
71	A	79	CYS	0	0.033	0.037	17.407	0.834	0.834	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.018	0.008	22.160	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.049	-0.032	22.320	0.407	0.407	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.004	0.004	24.541	0.307	0.307	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.001	0.000	23.450	-0.143	-0.143	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.029	0.019	19.882	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.007	0.024	16.805	-0.551	-0.551	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.056	-0.040	18.622	-0.151	-0.151	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.033	0.015	17.415	0.384	0.384	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.047	-0.004	18.429	0.121	0.121	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.006	-0.016	18.015	-0.903	-0.903	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.020	-0.009	18.718	0.572	0.572	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.030	-0.020	20.360	0.175	0.175	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.030	0.016	22.892	0.039	0.039	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.074	-0.049	24.328	0.515	0.515	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.013	-0.036	19.563	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.003	0.000	17.060	0.146	0.146	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.048	-0.007	14.835	-0.734	-0.734	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.031	0.011	10.443	0.244	0.244	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.902	-0.923	10.624	-19.983	-19.983	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.031	0.003	5.577	-1.256	-1.256	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.004	0.003	8.096	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.008	0.004	2.419	-1.198	-0.998	1.267	-0.383	-1.085	-0.001
94	A	96	PRO	0	0.011	0.018	6.489	0.558	0.558	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.026	-0.007	6.868	-4.558	-4.558	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.002	-0.011	8.596	1.833	1.833	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.014	0.000	8.167	1.905	1.905	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.010	0.007	9.144	1.841	1.841	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.007	-0.012	9.243	-1.837	-1.837	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.772	-0.870	4.529	-48.162	-48.013	-0.001	-0.011	-0.137	0.000
101	A	103	PHE	0	-0.044	-0.003	8.049	2.961	2.961	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.058	-0.052	7.852	-2.603	-2.603	0.000	0.000	0.000	0.000
103	A	105	ASH	0	-0.066	-0.073	9.967	1.513	1.513	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.044	0.026	12.289	-1.146	-1.146	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.002	0.009	14.851	1.248	1.248	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.038	0.007	17.590	-0.086	-0.086	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.012	-0.001	20.182	0.781	0.781	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.856	-0.921	20.453	-13.493	-13.493	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.010	-0.022	22.400	0.317	0.317	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.007	0.007	21.857	-0.603	-0.603	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.030	-0.051	20.811	0.202	0.202	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.037	-0.009	18.366	0.499	0.499	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.054	0.035	20.099	-0.493	-0.493	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.030	-0.015	14.666	-0.815	-0.815	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.015	0.015	14.057	0.176	0.176	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.012	0.002	7.950	-1.071	-1.071	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.011	-0.006	9.463	1.658	1.658	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.020	0.017	6.862	-2.530	-2.530	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.031	-0.016	6.613	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.003	-0.002	7.127	-3.632	-3.632	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.035	0.013	8.866	-0.571	-0.571	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.047	-0.036	9.481	2.884	2.884	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.028	0.010	12.026	-0.989	-0.989	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.904	-0.952	14.569	-16.259	-16.259	0.000	0.000	0.000	0.000
125	A	210	CYS	0	-0.086	-0.017	8.107	0.824	0.824	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.956	0.987	12.396	16.195	16.195	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.011	0.015	12.657	-1.543	-1.543	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.007	0.019	12.432	1.148	1.148	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.004	-0.029	13.942	-0.701	-0.701	0.000	0.000	0.000	0.000
130	A	193	CYS	0	-0.104	-0.031	16.485	0.615	0.615	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.068	0.020	19.484	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.033	0.027	20.885	0.402	0.402	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.038	-0.001	23.930	-0.469	-0.469	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.052	0.021	24.339	0.486	0.486	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.003	-0.002	26.848	0.303	0.303	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.066	-0.028	29.310	0.335	0.335	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.010	-0.002	29.695	0.318	0.318	0.000	0.000	0.000	0.000
138	A	156	CYS	0	-0.062	0.013	26.614	0.612	0.612	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.069	0.044	32.069	0.263	0.263	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.021	-0.006	34.710	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.858	-0.907	35.398	-8.369	-8.369	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.024	-0.024	30.301	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.034	-0.021	31.204	-0.217	-0.217	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.949	0.990	28.466	10.404	10.404	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.903	0.954	31.815	8.033	8.033	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.036	0.029	33.921	-0.140	-0.140	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.020	-0.024	34.477	0.137	0.137	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.863	-0.920	36.490	-8.397	-8.397	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.036	-0.016	37.809	0.162	0.162	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.071	-0.031	34.223	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.011	-0.004	30.658	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.033	-0.020	28.913	-0.178	-0.178	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.014	-0.017	26.191	-0.473	-0.473	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.005	-0.003	26.488	-0.472	-0.472	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.079	0.032	25.272	0.285	0.285	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.027	0.003	27.403	0.236	0.236	0.000	0.000	0.000	0.000
157	A	169	CYS	0	-0.101	-0.031	26.694	-0.144	-0.144	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.032	0.014	25.590	0.220	0.220	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.848	0.943	28.551	8.923	8.923	0.000	0.000	0.000	0.000
160	A	163	PHE	0	-0.033	-0.029	32.066	0.312	0.312	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.008	0.016	30.994	0.232	0.232	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.016	-0.010	32.076	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.031	0.004	31.784	-0.253	-0.253	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.011	0.006	31.460	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.005	-0.013	30.289	-0.130	-0.130	0.000	0.000	0.000	0.000
166	A	180	CYS	0	-0.109	-0.005	26.509	-0.295	-0.295	0.000	0.000	0.000	0.000
167	A	171	THR	0	0.041	0.029	27.849	-0.213	-0.213	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.021	0.011	29.688	0.209	0.209	0.000	0.000	0.000	0.000
169	A	173	PRO	0	-0.036	-0.022	32.580	0.088	0.088	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.047	-0.059	32.407	0.261	0.261	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.040	0.026	28.451	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.002	0.005	28.176	-0.291	-0.291	0.000	0.000	0.000	0.000
173	A	177	PRO	0	0.085	0.024	25.781	0.180	0.180	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.940	-0.957	28.373	-9.060	-9.060	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.043	-0.028	31.961	0.235	0.235	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.059	0.048	29.461	-0.387	-0.387	0.000	0.000	0.000	0.000
177	A	182	PRO	0	0.059	0.030	29.278	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	183	THR	0	-0.015	-0.017	30.518	0.414	0.414	0.000	0.000	0.000	0.000
179	A	184	ASN	0	0.008	-0.014	32.110	-0.182	-0.182	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.016	-0.031	30.855	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	186	SER	0	0.019	0.013	27.181	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	187	GLU	-1	-0.853	-0.935	27.805	-10.262	-10.262	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.026	-0.004	29.681	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	189	PHE	0	-0.051	-0.033	24.666	-0.135	-0.135	0.000	0.000	0.000	0.000
185	A	190	HIS	0	0.005	0.009	24.707	-0.616	-0.616	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.033	-0.014	25.995	-0.104	-0.104	0.000	0.000	0.000	0.000
187	A	192	ALA	0	-0.060	-0.026	26.431	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.098	0.070	22.376	-0.433	-0.433	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.917	-0.946	18.015	-14.483	-14.483	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.023	-0.019	17.455	-1.171	-1.171	0.000	0.000	0.000	0.000
191	A	197	TYR	0	-0.022	-0.001	15.157	0.583	0.583	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.016	-0.030	20.026	0.142	0.142	0.000	0.000	0.000	0.000
193	A	199	TYR	0	0.000	-0.054	23.041	0.355	0.355	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.001	0.012	21.965	-0.504	-0.504	0.000	0.000	0.000	0.000
195	A	201	TYR	0	-0.063	-0.052	21.995	-0.813	-0.813	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.768	-0.855	21.480	-12.825	-12.825	0.000	0.000	0.000	0.000
197	A	203	ASP	-1	-0.888	-0.935	22.352	-12.241	-12.241	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.845	0.914	19.429	13.340	13.340	0.000	0.000	0.000	0.000
199	A	205	ARG	1	0.915	0.966	18.061	13.681	13.681	0.000	0.000	0.000	0.000
200	A	206	GLY	0	-0.047	-0.025	15.561	0.418	0.418	0.000	0.000	0.000	0.000
201	A	207	THR	0	-0.051	-0.053	16.111	-0.357	-0.357	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.045	-0.011	12.721	0.307	0.307	0.000	0.000	0.000	0.000
203	A	209	THR	0	-0.001	-0.015	10.806	-0.799	-0.799	0.000	0.000	0.000	0.000
204	A	211	ASN	0	0.024	0.004	8.547	-2.389	-2.389	0.000	0.000	0.000	0.000
205	A	212	GLY	0	-0.011	-0.008	8.984	-0.111	-0.111	0.000	0.000	0.000	0.000
206	A	213	GLY	0	-0.027	-0.007	4.724	-0.206	-0.163	-0.001	-0.007	-0.034	0.000
207	A	214	PRO	0	-0.024	0.008	4.357	-4.097	-3.843	-0.001	-0.052	-0.201	0.000
208	A	215	ASN	0	0.016	0.008	2.507	-31.048	-26.981	1.299	-2.393	-2.973	-0.023
209	A	216	TYR	0	-0.018	-0.051	2.408	7.953	8.528	0.625	-0.238	-0.962	-0.002
210	A	217	ALA	0	0.004	0.019	4.969	-0.944	-0.980	-0.001	-0.001	0.039	0.000
211	A	218	ILE	0	-0.014	-0.012	7.714	0.980	0.980	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.020	-0.001	10.186	0.601	0.601	0.000	0.000	0.000	0.000
213	A	220	PHE	0	0.026	-0.003	13.474	0.290	0.290	0.000	0.000	0.000	0.000
214	A	222	PRO	-1	-0.892	-0.932	16.657	-13.802	-13.802	0.000	0.000	0.000	0.000

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