FMO DATABASE

FMODB ID: 399ZL

Calculation Name: 4PH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PH0

Chain ID: A

ChEMBL ID:

UniProt ID: A7KWZ1

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2087933.84379
FMO2-HF: Nuclear repulsion	2009112.067776
FMO2-HF: Total energy	-78821.776014
FMO2-MP2: Total energy	-79054.051929

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:PRO)

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

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.
-26.144	-9.084	18.443	-12.206	-23.297	-0.071

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.026

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	-0.010	0.000	3.477	-0.516	1.129	0.011	-0.676	-0.980	0.002
4	A	4	SER	0	0.017	0.011	6.115	0.143	0.143	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.847	-0.881	9.925	-0.617	-0.617	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.031	0.003	12.149	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.056	-0.017	14.899	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.931	0.958	13.963	0.179	0.179	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.049	0.022	8.507	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.787	0.856	7.937	0.806	0.806	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.030	-0.032	2.831	-4.334	-3.100	0.292	-0.504	-1.022	0.000
12	A	12	ARG	1	0.786	0.855	2.335	0.522	3.352	1.225	-1.115	-2.941	-0.002
13	A	13	ALA	0	0.050	0.027	2.203	-7.165	-6.266	4.555	-2.595	-2.859	-0.031
14	A	14	TRP	0	-0.004	-0.011	2.872	-5.925	-1.796	3.466	-1.619	-5.976	-0.018
15	A	15	ALA	0	0.021	0.014	3.586	0.587	0.573	0.011	0.089	-0.087	0.000
16	A	16	LEU	0	0.007	-0.008	6.480	0.150	0.150	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.865	0.908	9.303	0.285	0.285	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.724	-0.823	4.249	-1.406	-1.092	0.002	-0.065	-0.250	0.000
19	A	19	LEU	0	0.023	0.020	5.880	0.147	0.147	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.011	0.006	8.702	0.106	0.106	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.797	-0.884	10.919	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.029	0.016	6.741	0.050	0.050	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.871	0.922	11.136	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.842	0.922	13.762	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.902	-0.939	14.279	0.055	0.055	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.006	-0.006	13.821	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.905	-0.931	16.550	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.014	-0.005	19.046	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.793	0.901	18.597	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.050	0.028	20.673	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.075	0.029	19.357	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.006	0.003	18.984	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.005	-0.013	20.415	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.022	0.007	20.104	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.059	0.028	19.583	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.013	0.025	15.797	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.008	-0.005	15.529	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.031	-0.027	15.003	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.003	-0.006	13.282	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.003	-0.002	10.419	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.840	0.912	10.297	-0.296	-0.296	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.001	0.004	11.759	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.029	0.009	7.976	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.034	-0.016	6.546	0.091	0.091	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.013	-0.010	6.393	0.158	0.158	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.050	-0.017	6.258	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.012	-0.009	2.334	-1.125	-0.689	1.550	-0.497	-1.489	-0.002
48	A	48	ASP	-1	-0.763	-0.839	2.429	-0.892	0.552	3.113	-2.250	-2.307	-0.028
49	A	49	PRO	0	-0.002	0.009	2.175	-1.957	0.064	2.749	-2.350	-2.419	0.006
50	A	50	THR	0	0.021	-0.028	3.080	-5.219	-5.142	0.058	0.536	-0.671	0.003
51	A	51	PRO	0	0.010	-0.012	5.747	-0.015	0.071	-0.001	-0.001	-0.084	0.000
52	A	52	ALA	0	0.050	0.032	7.225	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.817	-0.860	2.682	3.838	5.676	1.413	-1.149	-2.102	-0.001
54	A	54	LEU	0	0.038	0.004	4.686	-1.200	-1.079	-0.001	-0.010	-0.110	0.000
55	A	55	GLU	-1	-0.907	-0.944	6.930	0.102	0.102	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.001	-0.013	4.857	-0.738	-0.738	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	-0.001	5.908	-0.253	-0.253	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.078	-0.030	8.794	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.047	-0.037	11.642	-0.149	-0.149	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.036	-0.012	10.899	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.047	-0.020	11.382	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.003	0.009	14.334	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.008	-0.011	16.994	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.082	0.019	19.458	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.011	0.026	20.551	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.795	-0.869	19.472	0.191	0.191	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.053	-0.034	15.603	0.039	0.039	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.011	0.002	17.726	0.037	0.037	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.000	0.010	20.501	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.858	0.930	13.238	-0.527	-0.527	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.021	0.013	15.204	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.015	-0.015	17.833	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.036	-0.016	20.212	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.003	0.002	13.852	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.027	-0.031	18.339	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.009	0.013	20.067	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.000	-0.005	19.869	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.014	16.198	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.047	0.029	20.529	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.012	-0.005	24.091	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.003	0.000	21.483	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.925	-0.978	22.101	0.278	0.278	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.026	-0.007	24.637	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.050	-0.029	26.529	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.070	-0.037	26.205	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.014	-0.005	23.758	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.009	18.695	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.040	0.021	20.326	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.038	0.015	19.696	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.057	-0.021	18.670	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.031	-0.003	20.806	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.045	0.022	21.724	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.024	0.008	23.067	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.070	-0.030	19.161	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.026	-0.001	18.812	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.041	-0.018	17.740	0.031	0.031	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.060	0.032	15.048	0.041	0.041	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.001	12.902	0.107	0.107	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.032	0.048	12.379	0.125	0.125	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.030	0.019	12.964	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.011	-0.006	10.452	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.007	0.003	8.362	0.313	0.313	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.012	0.021	8.453	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.068	0.027	7.842	0.121	0.121	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.004	-0.007	8.879	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.014	0.016	11.333	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.065	0.027	9.950	0.109	0.109	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.857	-0.917	11.012	0.385	0.385	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.027	-0.013	13.853	0.022	0.022	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.772	0.845	5.918	-1.137	-1.137	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.006	0.003	10.462	0.100	0.100	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.062	-0.033	11.766	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.003	-0.007	10.927	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.012	-0.026	6.318	-0.367	-0.367	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.013	-0.010	11.072	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.019	0.013	14.616	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.027	0.008	10.191	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.032	-0.007	12.045	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.018	0.001	14.692	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.027	0.024	16.897	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.041	-0.030	12.789	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.871	0.934	18.528	-0.246	-0.246	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.032	-0.012	21.809	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.020	0.013	19.312	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.012	-0.002	23.390	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.007	-0.021	22.923	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.872	0.927	23.144	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.025	-0.013	25.027	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.011	0.009	28.099	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.086	-0.022	27.747	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.009	-0.009	30.321	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.001	-0.005	33.313	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.088	0.031	32.292	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.024	-0.005	34.341	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.053	-0.039	37.675	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.029	0.002	34.765	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.024	0.017	38.892	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.018	-0.012	41.660	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.028	0.004	43.019	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.024	-0.036	45.223	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.002	-0.003	46.943	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.737	-0.825	39.607	0.051	0.051	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.018	-0.007	40.694	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.015	-0.041	40.575	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.018	-0.001	35.949	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.869	-0.898	36.353	0.046	0.046	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.013	0.008	36.420	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.024	-0.010	34.965	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.013	0.007	31.194	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.783	0.868	32.002	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.002	0.003	32.810	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.006	-0.018	30.354	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.015	0.002	27.488	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.024	0.002	28.176	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.030	-0.014	29.931	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.002	0.002	25.408	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.880	-0.939	24.878	0.178	0.178	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.033	0.011	25.697	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.021	0.019	28.529	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.020	-0.003	28.344	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.882	-0.944	23.998	0.211	0.211	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.020	-0.008	26.969	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.036	-0.008	29.667	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.016	0.015	30.702	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.878	0.931	26.933	-0.154	-0.154	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.813	-0.913	30.882	0.104	0.104	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.009	0.001	33.794	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.011	0.000	34.806	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.002	-0.003	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.790	-0.878	35.784	0.064	0.064	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.016	0.018	38.769	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.027	-0.001	37.038	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.001	-0.014	38.430	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.012	0.033	40.287	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.020	-0.012	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.040	-0.023	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.010	0.015	43.158	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.006	0.007	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	1.001	0.978	47.514	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.839	-0.890	49.851	0.028	0.028	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.005	0.013	45.876	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.062	-0.034	46.836	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.013	-0.006	49.181	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.006	0.011	48.746	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.041	-0.023	44.590	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.034	-0.039	48.930	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.002	0.012	52.193	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.913	0.954	47.435	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.028	0.018	50.882	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.045	-0.023	45.792	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.018	0.009	45.534	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.009	0.010	44.972	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.010	0.021	43.554	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.052	0.026	37.833	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.028	0.006	35.316	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.009	0.002	37.240	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.016	-0.010	37.787	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.793	0.882	41.069	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.021	-0.002	35.926	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.047	-0.018	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.073	-0.030	42.026	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.024	-0.016	43.518	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.029	-0.018	41.038	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.018	-0.006	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.088	-0.045	45.776	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.008	0.015	46.195	0.000	0.000	0.000	0.000	0.000	0.000

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