FMO DATABASE

FMODB ID: N998Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2077029.269157
FMO2-HF: Nuclear repulsion	1998209.755121
FMO2-HF: Total energy	-78819.514036
FMO2-MP2: Total energy	-79052.041086

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.
-13.702	-1.675	24.087	-12.572	-23.538	-0.069

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 : -0.012 / q_NPA : -0.013

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	-0.023	-0.015	3.536	-0.232	1.572	-0.001	-0.668	-1.135	0.002
4	A	4	SER	0	-0.003	-0.021	6.086	0.039	0.039	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.955	-0.957	9.526	-0.609	-0.609	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.005	0.012	12.209	0.065	0.065	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.039	-0.030	14.567	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.909	0.962	13.820	0.247	0.247	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.086	0.049	8.377	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.931	0.956	8.167	0.859	0.859	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.016	-0.006	2.515	-2.541	-1.220	0.503	-0.592	-1.233	-0.001
12	A	12	ARG	1	0.835	0.914	2.569	1.153	3.850	0.901	-1.050	-2.548	-0.002
13	A	13	ALA	0	0.020	0.019	2.410	-6.290	-5.149	3.402	-1.978	-2.564	-0.025
14	A	14	TRP	0	0.041	0.006	2.861	-4.958	-1.534	3.322	-1.325	-5.420	-0.015
15	A	15	ALA	0	0.000	0.005	4.023	0.328	0.381	0.002	-0.002	-0.052	0.000
16	A	16	LEU	0	0.011	-0.004	6.568	0.173	0.173	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.926	0.963	9.361	0.177	0.177	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.747	-0.866	4.027	-1.003	-0.728	0.001	-0.083	-0.192	0.000
19	A	19	LEU	0	0.020	0.015	5.820	0.186	0.186	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.039	-0.034	8.824	0.086	0.086	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.908	-0.943	10.727	0.070	0.070	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.051	0.029	7.345	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.958	0.990	11.662	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.954	0.968	14.104	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.918	-0.949	14.249	0.215	0.215	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.058	-0.061	14.529	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.971	-0.983	16.693	0.079	0.079	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.003	0.004	19.014	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.784	0.916	18.722	-0.205	-0.205	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.027	0.015	21.381	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.087	0.042	20.071	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.031	0.016	19.917	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.034	-0.025	21.392	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.051	0.014	20.711	0.047	0.047	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.085	0.045	19.614	0.033	0.033	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.034	0.078	16.561	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.002	-0.011	16.179	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.084	-0.060	15.471	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.036	-0.073	13.410	0.033	0.033	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.004	0.000	11.272	0.070	0.070	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.933	0.976	10.422	-0.396	-0.396	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.036	0.015	11.320	0.105	0.105	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.063	0.026	7.651	0.075	0.075	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.045	-0.025	6.576	0.377	0.377	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.034	-0.018	6.515	0.387	0.387	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.066	-0.017	5.788	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.003	0.000	2.126	-0.076	-1.642	5.615	-1.586	-2.463	-0.001
48	A	48	ASP	-1	-0.743	-0.815	2.741	-0.572	1.499	0.999	-1.550	-1.521	-0.020
49	A	49	PRO	0	-0.022	-0.007	2.336	-2.420	0.072	1.470	-1.972	-1.989	0.001
50	A	50	THR	0	-0.025	-0.012	3.249	-5.622	-5.090	0.036	0.036	-0.604	0.003
51	A	51	PRO	0	0.014	-0.019	5.791	0.166	0.241	-0.001	0.000	-0.074	0.000
52	A	52	ALA	0	0.015	0.014	6.607	-0.140	-0.140	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.798	-0.902	2.596	8.955	6.582	7.839	-1.793	-3.672	-0.011
54	A	54	LEU	0	0.009	-0.010	4.597	-0.691	-0.610	-0.001	-0.009	-0.071	0.000
55	A	55	GLU	-1	-0.946	-0.967	7.211	0.033	0.033	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.001	-0.007	6.016	-0.366	-0.366	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.017	0.010	6.041	-0.136	-0.136	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.052	-0.020	9.113	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.009	0.007	11.966	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.030	-0.008	11.008	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.053	-0.040	11.694	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.001	0.017	14.434	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.026	0.040	17.003	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.069	0.004	19.498	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.004	0.004	20.502	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.845	-0.930	19.557	0.187	0.187	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.147	-0.087	16.043	0.029	0.029	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.012	0.012	17.852	0.025	0.025	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.010	0.004	20.419	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.902	0.963	14.637	-0.482	-0.482	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.019	0.013	15.608	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.017	-0.011	18.193	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.026	-0.017	21.061	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.004	0.001	14.406	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.039	-0.026	18.972	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.012	0.016	20.529	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.021	-0.003	20.758	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.014	0.002	17.353	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.055	0.034	21.107	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.004	0.007	24.648	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.000	0.005	21.881	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.932	-0.976	22.149	0.218	0.218	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.038	-0.017	24.914	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.067	-0.032	27.186	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.042	-0.021	26.326	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.043	-0.027	23.800	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.041	-0.012	19.443	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.004	0.000	20.313	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.058	0.019	19.893	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.064	-0.012	19.168	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.029	-0.008	21.088	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.055	0.013	21.734	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.013	0.013	22.767	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.078	-0.019	19.467	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.004	0.003	18.567	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.040	0.013	17.974	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.087	0.032	15.036	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.035	-0.035	13.050	0.089	0.089	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.003	0.003	12.295	0.065	0.065	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.054	0.035	12.680	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.008	-0.002	10.182	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.002	-0.008	7.956	0.341	0.341	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.037	-0.001	7.785	-0.265	-0.265	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.070	0.015	7.559	0.221	0.221	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.029	-0.015	8.711	0.075	0.075	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.031	0.004	11.062	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.099	0.029	9.632	0.131	0.131	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.853	-0.890	10.616	0.514	0.514	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.018	-0.015	13.593	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.762	0.851	5.873	-1.413	-1.413	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.014	-0.026	10.500	0.112	0.112	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.082	-0.047	11.748	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.014	-0.021	10.856	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.016	-0.027	6.601	-0.377	-0.377	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.011	-0.004	11.275	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.015	0.007	14.786	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.050	0.026	11.145	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.016	-0.010	12.769	-0.073	-0.073	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.019	0.000	15.579	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.037	0.029	17.363	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.069	-0.041	13.801	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.911	0.955	19.510	-0.302	-0.302	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.038	-0.015	22.450	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.017	0.002	19.924	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.027	0.005	24.180	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.031	0.029	23.654	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.821	0.908	23.792	-0.211	-0.211	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.018	0.010	25.510	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.030	-0.026	28.623	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.016	-0.004	29.364	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.017	0.006	31.431	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.040	-0.011	33.847	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.079	0.017	32.818	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.019	-0.022	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.042	-0.021	37.852	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.027	0.012	35.305	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.022	0.003	39.393	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.016	-0.001	41.818	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.007	0.010	43.113	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.015	-0.028	45.222	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.022	0.004	46.811	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.781	-0.880	39.079	0.084	0.084	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.043	0.034	40.186	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.077	0.016	40.388	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.042	0.016	35.992	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.912	-0.948	36.178	0.082	0.082	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.020	-0.012	36.508	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.042	-0.037	34.485	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.024	-0.007	31.065	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.835	0.911	32.199	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.004	-0.009	33.130	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.009	-0.013	30.028	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.030	-0.005	27.662	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.047	0.036	28.373	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.040	0.023	30.391	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.102	-0.054	25.219	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.851	-0.931	25.269	0.217	0.217	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.073	-0.040	26.622	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.030	0.005	29.270	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.008	-0.014	28.841	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.827	-0.902	25.846	0.233	0.233	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.089	-0.034	27.792	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.047	-0.032	30.144	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.019	0.031	30.599	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.983	0.969	26.297	-0.225	-0.225	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.835	-0.920	30.789	0.160	0.160	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.016	0.012	33.874	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.002	0.000	34.257	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.007	0.003	32.689	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.833	-0.909	36.081	0.109	0.109	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.041	-0.005	38.889	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.043	-0.010	37.880	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.045	-0.031	38.620	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.003	0.006	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.004	-0.002	43.576	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.025	-0.012	40.509	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.017	0.019	43.527	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.023	0.020	44.925	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	1.003	0.964	47.927	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.902	-0.934	49.493	0.049	0.049	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.004	0.000	45.979	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.058	-0.027	47.137	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.029	-0.011	49.324	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.006	0.025	48.526	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.021	-0.010	44.909	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.008	0.017	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.003	0.005	52.310	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.892	0.941	47.503	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.039	0.033	51.040	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.075	-0.052	45.408	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	-0.012	45.379	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.016	-0.002	44.781	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.015	0.023	43.002	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.086	0.046	37.579	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.063	0.030	35.625	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.010	0.018	36.944	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.001	-0.025	37.539	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.822	0.910	40.800	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.035	-0.026	35.511	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.053	-0.015	40.173	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.072	-0.032	41.765	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.038	-0.025	43.206	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.020	-0.008	41.375	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.002	-0.006	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.056	-0.010	45.688	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.024	46.425	0.001	0.001	0.000	0.000	0.000	0.000

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