FMO DATABASE

FMODB ID: YZ632

Calculation Name: 4RZ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZ2

Chain ID: A

ChEMBL ID:

UniProt ID: A4IMB4

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3354249.497208
FMO2-HF: Nuclear repulsion	3255850.525424
FMO2-HF: Total energy	-98398.971785
FMO2-MP2: Total energy	-98686.765304

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:PRO)

Summations of interaction energy for fragment #1(A:20: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.
-6.428	-1.139	0.867	-2.544	-3.613	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.008

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	PRO	0	-0.012	0.032	3.841	-0.548	1.428	-0.022	-0.942	-1.013	0.001
4	A	23	ARG	1	0.929	0.962	6.658	0.444	0.444	0.000	0.000	0.000	0.000
5	A	24	THR	0	-0.022	-0.014	10.094	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	25	ILE	0	0.002	0.003	12.518	0.108	0.108	0.000	0.000	0.000	0.000
7	A	26	ALA	0	0.008	0.016	16.125	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	27	VAL	0	-0.009	0.002	19.024	0.042	0.042	0.000	0.000	0.000	0.000
9	A	28	THR	0	0.025	0.001	21.918	0.004	0.004	0.000	0.000	0.000	0.000
10	A	29	SER	0	-0.013	-0.019	25.176	0.004	0.004	0.000	0.000	0.000	0.000
11	A	30	GLY	0	0.038	0.024	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.952	0.976	31.947	0.072	0.072	0.000	0.000	0.000	0.000
13	A	32	GLY	0	0.034	0.016	32.536	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	33	GLY	0	0.020	0.013	33.607	0.005	0.005	0.000	0.000	0.000	0.000
15	A	34	VAL	0	0.040	0.018	30.870	0.004	0.004	0.000	0.000	0.000	0.000
16	A	35	GLY	0	-0.027	-0.015	31.414	0.000	0.000	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.881	0.960	24.907	0.196	0.196	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.048	0.006	25.227	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	38	ASN	0	0.024	0.012	25.291	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	39	VAL	0	-0.025	-0.004	24.884	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	40	SER	0	-0.004	-0.014	21.540	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	LEU	0	0.055	0.048	21.310	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	42	ASN	0	-0.022	-0.041	22.083	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	43	PHE	0	0.008	0.007	18.095	0.008	0.008	0.000	0.000	0.000	0.000
25	A	44	SER	0	0.053	0.004	17.929	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.000	-0.013	18.276	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.094	-0.038	20.660	0.014	0.014	0.000	0.000	0.000	0.000
28	A	47	LEU	0	0.051	0.020	15.080	0.016	0.016	0.000	0.000	0.000	0.000
29	A	48	SER	0	0.002	0.010	16.008	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.887	0.948	17.243	0.194	0.194	0.000	0.000	0.000	0.000
31	A	50	LEU	0	-0.082	-0.027	17.971	0.023	0.023	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.007	0.022	16.328	0.022	0.022	0.000	0.000	0.000	0.000
33	A	52	PHE	0	-0.027	-0.003	11.750	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.867	0.910	5.213	1.437	1.437	0.000	0.000	0.000	0.000
35	A	54	VAL	0	-0.018	-0.012	10.561	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	55	LEU	0	0.031	0.027	11.009	0.029	0.029	0.000	0.000	0.000	0.000
37	A	56	LEU	0	-0.037	-0.015	12.921	0.012	0.012	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.032	-0.004	14.023	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.884	-0.955	17.266	-0.232	-0.232	0.000	0.000	0.000	0.000
40	A	59	MET	0	-0.067	-0.024	19.053	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	60	ASP	-1	-0.855	-0.907	21.905	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	61	ILE	0	-0.085	-0.075	25.604	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	62	GLY	0	-0.060	-0.024	28.325	0.009	0.009	0.000	0.000	0.000	0.000
44	A	63	MET	0	0.013	-0.012	27.930	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.077	0.032	27.667	0.010	0.010	0.000	0.000	0.000	0.000
46	A	65	ASN	0	-0.004	0.025	26.305	0.007	0.007	0.000	0.000	0.000	0.000
47	A	66	ILE	0	0.019	-0.004	21.068	0.009	0.009	0.000	0.000	0.000	0.000
48	A	67	ASP	-1	-0.809	-0.860	25.023	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	68	ILE	0	0.043	0.019	26.489	0.009	0.009	0.000	0.000	0.000	0.000
50	A	69	LEU	0	-0.084	-0.055	26.789	0.010	0.010	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.090	-0.050	22.697	0.003	0.003	0.000	0.000	0.000	0.000
52	A	71	GLY	0	0.027	0.038	27.361	0.001	0.001	0.000	0.000	0.000	0.000
53	A	72	GLU	-1	-0.947	-0.955	24.948	-0.234	-0.234	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.002	-0.013	28.254	0.002	0.002	0.000	0.000	0.000	0.000
55	A	74	SER	0	-0.047	-0.035	27.930	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.017	-0.013	25.639	0.006	0.006	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.018	0.016	22.647	0.008	0.008	0.000	0.000	0.000	0.000
58	A	77	ALA	0	-0.039	-0.018	22.729	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	78	LEU	0	0.064	0.042	18.692	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	79	ALA	0	-0.021	-0.025	21.736	0.008	0.008	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.851	-0.942	24.058	-0.213	-0.213	0.000	0.000	0.000	0.000
62	A	81	TRP	0	-0.068	-0.021	17.667	0.030	0.030	0.000	0.000	0.000	0.000
63	A	82	PHE	0	-0.094	-0.063	21.735	0.019	0.019	0.000	0.000	0.000	0.000
64	A	83	SER	0	-0.029	-0.015	24.492	0.011	0.011	0.000	0.000	0.000	0.000
65	A	84	ALA	0	0.025	0.016	26.728	0.013	0.013	0.000	0.000	0.000	0.000
66	A	85	ARG	1	0.822	0.922	22.552	0.209	0.209	0.000	0.000	0.000	0.000
67	A	86	LEU	0	0.038	0.036	21.676	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	87	PRO	0	-0.011	-0.008	16.993	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	88	LEU	0	0.039	0.005	13.750	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	89	SER	0	-0.034	-0.024	13.224	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.955	-0.990	14.907	-0.323	-0.323	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.018	-0.006	17.798	0.031	0.031	0.000	0.000	0.000	0.000
73	A	92	VAL	0	-0.047	0.000	13.514	0.004	0.004	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.860	0.924	16.819	0.321	0.321	0.000	0.000	0.000	0.000
75	A	94	SER	0	-0.025	-0.028	17.869	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	95	GLY	0	0.048	0.033	19.127	0.032	0.032	0.000	0.000	0.000	0.000
77	A	96	PRO	0	0.003	-0.006	20.840	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.927	-0.990	20.448	-0.251	-0.251	0.000	0.000	0.000	0.000
79	A	98	HIS	1	0.877	0.941	15.159	0.417	0.417	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.004	0.032	15.672	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	100	SER	0	0.018	0.022	13.524	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	101	TYR	0	-0.040	-0.060	15.624	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.052	0.047	14.978	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	103	ALA	0	0.023	0.015	18.628	0.013	0.013	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.101	0.042	21.897	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	105	GLY	0	-0.015	-0.009	24.009	0.005	0.005	0.000	0.000	0.000	0.000
87	A	106	THR	0	-0.036	0.002	22.942	0.004	0.004	0.000	0.000	0.000	0.000
88	A	107	GLY	0	0.046	0.005	26.266	0.006	0.006	0.000	0.000	0.000	0.000
89	A	108	ALA	0	0.033	0.000	27.429	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	109	ALA	0	-0.016	-0.019	28.555	0.001	0.001	0.000	0.000	0.000	0.000
91	A	110	GLN	0	0.010	0.019	25.649	0.007	0.007	0.000	0.000	0.000	0.000
92	A	111	TRP	0	0.047	0.024	19.006	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	112	GLN	0	-0.062	-0.040	25.046	0.006	0.006	0.000	0.000	0.000	0.000
94	A	113	GLY	0	-0.012	0.009	27.887	0.011	0.011	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.037	-0.003	20.767	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.865	-0.932	23.490	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	116	THR	0	0.018	-0.007	20.821	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	117	ALA	0	0.050	0.025	20.014	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.011	-0.037	19.252	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	119	ILE	0	0.027	0.030	17.236	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	120	ASP	-1	-0.798	-0.885	15.332	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.898	0.960	14.355	0.184	0.184	0.000	0.000	0.000	0.000
103	A	122	PHE	0	0.042	0.019	14.677	-0.080	-0.080	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.006	-0.020	11.946	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.002	0.009	10.151	-0.137	-0.137	0.000	0.000	0.000	0.000
106	A	125	GLU	-1	-0.823	-0.913	9.863	-0.633	-0.633	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.016	-0.007	10.670	-0.171	-0.171	0.000	0.000	0.000	0.000
108	A	127	GLN	0	-0.045	-0.019	4.498	-0.098	0.020	-0.001	-0.005	-0.112	0.000
109	A	128	ALA	0	-0.002	0.004	5.789	-0.914	-0.914	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.026	0.023	6.530	-0.454	-0.454	0.000	0.000	0.000	0.000
111	A	130	ALA	0	-0.007	-0.018	7.273	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	131	SER	0	-0.060	-0.024	2.527	-1.128	-0.150	0.479	-0.384	-1.073	-0.001
113	A	132	GLN	0	-0.043	-0.027	2.786	-3.110	-0.893	0.411	-1.213	-1.415	-0.015
114	A	133	TYR	0	-0.048	-0.046	5.348	0.707	0.707	0.000	0.000	0.000	0.000
115	A	134	ASP	-1	-0.792	-0.869	5.814	-1.203	-1.203	0.000	0.000	0.000	0.000
116	A	135	TYR	0	-0.033	-0.015	8.102	0.104	0.104	0.000	0.000	0.000	0.000
117	A	136	LEU	0	0.010	0.009	9.720	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	137	ILE	0	-0.030	-0.026	11.401	0.114	0.114	0.000	0.000	0.000	0.000
119	A	138	PHE	0	0.030	0.003	13.230	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	139	ASP	-1	-0.763	-0.872	17.581	-0.198	-0.198	0.000	0.000	0.000	0.000
121	A	140	MET	0	-0.025	0.007	20.770	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	141	GLY	0	0.060	0.033	22.971	0.012	0.012	0.000	0.000	0.000	0.000
123	A	142	ALA	0	-0.079	-0.041	26.534	0.004	0.004	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.008	0.007	29.174	0.003	0.003	0.000	0.000	0.000	0.000
125	A	144	ALA	0	0.018	-0.008	26.795	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	145	SER	0	-0.030	-0.022	27.399	0.003	0.003	0.000	0.000	0.000	0.000
127	A	146	GLY	0	0.031	0.013	26.966	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	147	GLU	-1	-0.821	-0.918	22.137	-0.160	-0.160	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.930	0.965	21.903	0.141	0.141	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.017	0.004	22.287	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	150	TYR	0	0.040	0.011	19.611	0.007	0.007	0.000	0.000	0.000	0.000
132	A	151	PHE	0	0.047	0.019	15.908	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.008	-0.018	18.140	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	153	LYS	1	0.839	0.937	20.183	0.045	0.045	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.045	-0.029	14.680	0.045	0.045	0.000	0.000	0.000	0.000
136	A	155	VAL	0	-0.082	-0.023	14.330	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.876	-0.932	11.365	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.845	-0.916	14.858	-0.090	-0.090	0.000	0.000	0.000	0.000
139	A	158	VAL	0	0.029	0.012	17.919	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	159	PHE	0	-0.019	-0.013	19.399	0.021	0.021	0.000	0.000	0.000	0.000
141	A	160	VAL	0	0.017	-0.003	23.211	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.046	-0.028	26.289	0.009	0.009	0.000	0.000	0.000	0.000
143	A	162	THR	0	0.015	-0.006	28.695	0.006	0.006	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.012	-0.008	32.456	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.022	-0.002	35.689	0.003	0.003	0.000	0.000	0.000	0.000
146	A	165	GLU	-1	-0.914	-0.944	38.720	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.036	-0.001	39.564	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	THR	0	0.021	0.003	40.468	0.003	0.003	0.000	0.000	0.000	0.000
149	A	168	ALA	0	0.041	0.034	35.807	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	169	MET	0	-0.042	-0.011	35.720	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.005	0.013	36.509	0.003	0.003	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.872	-0.946	35.150	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	172	ALA	0	-0.027	-0.020	32.278	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	173	TYR	0	0.032	0.005	32.121	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	ALA	0	-0.002	-0.002	33.504	0.003	0.003	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.040	-0.006	26.862	0.006	0.006	0.000	0.000	0.000	0.000
157	A	176	MET	0	0.015	0.001	27.851	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	LYS	1	0.982	0.993	29.486	0.029	0.029	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.041	-0.004	28.639	0.007	0.007	0.000	0.000	0.000	0.000
160	A	179	MET	0	0.006	-0.002	25.426	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	HIS	0	0.011	0.007	26.501	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	ALA	0	-0.013	-0.002	28.128	0.009	0.009	0.000	0.000	0.000	0.000
163	A	182	ALA	0	-0.045	-0.016	27.212	0.006	0.006	0.000	0.000	0.000	0.000
164	A	183	GLY	0	0.011	-0.005	25.885	0.000	0.000	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.063	-0.026	22.060	0.011	0.011	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.953	-0.985	20.476	0.082	0.082	0.000	0.000	0.000	0.000
167	A	186	ALA	0	-0.003	0.016	19.010	0.012	0.012	0.000	0.000	0.000	0.000
168	A	187	PRO	0	0.011	0.001	18.914	0.004	0.004	0.000	0.000	0.000	0.000
169	A	188	PHE	0	-0.008	0.006	21.676	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	189	SER	0	0.028	0.006	22.690	0.016	0.016	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.034	-0.008	25.064	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.020	0.006	24.225	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	VAL	0	-0.001	0.000	28.622	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	ASN	0	-0.013	-0.028	31.019	0.002	0.002	0.000	0.000	0.000	0.000
175	A	194	ARG	1	0.953	0.970	32.733	0.105	0.105	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.017	0.016	35.938	0.005	0.005	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.040	-0.029	37.641	0.004	0.004	0.000	0.000	0.000	0.000
178	A	197	LYS	1	0.795	1.083	34.845	0.077	0.077	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.784	-1.017	40.226	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.948	0.918	39.152	0.028	0.028	0.000	0.000	0.000	0.000
181	A	200	GLH	0	0.060	0.037	40.498	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	GLY	0	0.026	-0.017	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	TYR	0	0.023	0.000	34.335	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	GLU	-1	-0.936	-0.968	37.293	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.022	0.004	36.093	0.003	0.003	0.000	0.000	0.000	0.000
186	A	205	PHE	0	0.002	0.009	30.373	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.902	-0.967	34.951	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	207	ARG	1	0.928	0.966	37.050	0.041	0.041	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.009	-0.010	33.392	0.002	0.002	0.000	0.000	0.000	0.000
190	A	209	LYS	1	0.962	0.987	31.802	0.018	0.018	0.000	0.000	0.000	0.000
191	A	210	HIS	0	0.011	0.026	34.448	0.007	0.007	0.000	0.000	0.000	0.000
192	A	211	VAL	0	-0.029	-0.023	36.563	0.004	0.004	0.000	0.000	0.000	0.000
193	A	212	THR	0	0.016	-0.006	31.832	0.002	0.002	0.000	0.000	0.000	0.000
194	A	213	GLY	0	0.052	0.031	33.608	0.004	0.004	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.907	0.958	34.555	0.008	0.008	0.000	0.000	0.000	0.000
196	A	215	PHE	0	-0.045	-0.035	37.116	0.003	0.003	0.000	0.000	0.000	0.000
197	A	216	LEU	0	-0.061	-0.017	31.785	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.026	0.003	32.380	0.002	0.002	0.000	0.000	0.000	0.000
199	A	218	LYS	1	0.885	0.962	24.078	0.025	0.025	0.000	0.000	0.000	0.000
200	A	219	ASP	-1	-0.918	-0.959	28.153	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.042	-0.021	27.246	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	221	ALA	0	0.063	0.031	25.245	0.005	0.005	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.037	-0.017	27.344	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	223	LEU	0	0.023	0.018	22.036	0.004	0.004	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.015	-0.025	26.167	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.008	0.023	28.964	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	226	ILE	0	0.016	0.001	28.243	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	PRO	0	-0.107	-0.064	32.473	0.005	0.005	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.842	-0.924	35.711	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	229	ASP	-1	-0.813	-0.918	35.892	-0.089	-0.089	0.000	0.000	0.000	0.000
211	A	230	ARG	1	1.009	1.002	37.430	0.068	0.068	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.019	-0.021	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.015	0.002	32.646	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	233	ALA	0	0.040	0.015	34.454	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.966	0.987	37.051	0.098	0.098	0.000	0.000	0.000	0.000
216	A	235	ALA	0	0.007	0.017	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	VAL	0	-0.011	-0.002	31.660	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.031	-0.010	33.589	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	238	SER	0	-0.084	-0.061	35.928	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	GLN	0	-0.009	0.008	31.826	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	240	THR	0	0.043	0.027	30.100	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	241	PRO	0	-0.030	-0.012	26.147	0.011	0.011	0.000	0.000	0.000	0.000
223	A	242	PHE	0	0.036	0.008	28.705	0.004	0.004	0.000	0.000	0.000	0.000
224	A	243	VAL	0	-0.059	-0.029	25.162	0.009	0.009	0.000	0.000	0.000	0.000
225	A	244	LEU	0	0.003	-0.005	24.736	0.007	0.007	0.000	0.000	0.000	0.000
226	A	245	LEU	0	0.006	0.015	28.517	0.009	0.009	0.000	0.000	0.000	0.000
227	A	246	ASP	-1	-0.871	-0.945	31.818	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	247	PRO	0	0.018	0.029	29.742	0.001	0.001	0.000	0.000	0.000	0.000
229	A	248	ALA	0	-0.015	-0.014	31.355	0.003	0.003	0.000	0.000	0.000	0.000
230	A	249	ALA	0	0.053	0.046	34.027	0.007	0.007	0.000	0.000	0.000	0.000
231	A	250	LYS	1	0.957	0.961	33.917	0.066	0.066	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.008	-0.012	32.175	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	SER	0	0.051	0.013	29.727	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.877	0.943	28.949	0.074	0.074	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.016	-0.003	29.350	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	VAL	0	0.022	0.006	24.760	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	ARG	1	0.919	0.960	24.884	0.114	0.114	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.040	-0.031	24.605	0.002	0.002	0.000	0.000	0.000	0.000
239	A	258	MET	0	-0.044	0.004	24.331	0.009	0.009	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.029	0.022	20.291	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	PHE	0	-0.036	-0.022	20.327	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	ARG	1	0.877	0.927	21.638	0.091	0.091	0.000	0.000	0.000	0.000
243	A	262	TYR	0	-0.071	-0.053	15.749	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	263	ALA	0	-0.006	-0.002	16.188	0.007	0.007	0.000	0.000	0.000	0.000
245	A	264	PRO	0	-0.008	0.031	15.813	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	275	ARG	1	1.013	0.988	8.877	-0.265	-0.265	0.000	0.000	0.000	0.000
247	A	276	PHE	0	0.035	0.016	9.605	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	277	PHE	0	0.094	0.023	7.119	0.053	0.053	0.000	0.000	0.000	0.000
249	A	278	ALA	0	-0.018	0.013	10.492	0.048	0.048	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.964	0.971	12.524	-0.093	-0.093	0.000	0.000	0.000	0.000
251	A	280	LEU	0	0.021	0.031	13.708	0.000	0.000	0.000	0.000	0.000	0.000
252	A	281	ARG	1	0.881	0.926	13.884	0.013	0.013	0.000	0.000	0.000	0.000
253	A	282	GLN	0	-0.026	-0.021	15.808	0.012	0.012	0.000	0.000	0.000	0.000
254	A	283	LEU	0	-0.040	-0.022	18.368	0.002	0.002	0.000	0.000	0.000	0.000
255	A	284	PHE	0	0.001	0.005	17.827	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	285	LEU	0	-0.084	-0.047	18.937	0.001	0.001	0.000	0.000	0.000	0.000
257	A	286	GLU	-1	-0.953	-0.947	21.871	0.033	0.033	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.881	0.953	24.211	0.068	0.068	0.000	0.000	0.000	0.000

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