FMO DATABASE

FMODB ID: V58M1

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	OptHSide
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	-3357424.914435
FMO2-HF: Nuclear repulsion	3259024.020421
FMO2-HF: Total energy	-98400.894013
FMO2-MP2: Total energy	-98688.70873

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.
-6.08	-1.117	0.542	-2.291	-3.213	-0.012

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 : 0.004 / q_NPA : -0.017

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	-0.016	0.029	3.841	-0.652	1.223	-0.023	-0.879	-0.972	0.001
4	A	23	ARG	1	0.870	0.915	6.831	0.436	0.436	0.000	0.000	0.000	0.000
5	A	24	THR	0	-0.027	-0.035	10.088	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	25	ILE	0	-0.003	-0.002	12.518	0.102	0.102	0.000	0.000	0.000	0.000
7	A	26	ALA	0	0.011	0.021	16.246	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	27	VAL	0	-0.010	-0.003	19.113	0.036	0.036	0.000	0.000	0.000	0.000
9	A	28	THR	0	0.033	0.007	22.108	0.004	0.004	0.000	0.000	0.000	0.000
10	A	29	SER	0	-0.009	-0.010	25.363	0.002	0.002	0.000	0.000	0.000	0.000
11	A	30	GLY	0	0.027	0.015	29.123	0.000	0.000	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.890	0.920	31.959	0.059	0.059	0.000	0.000	0.000	0.000
13	A	32	GLY	0	0.034	0.015	32.729	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	33	GLY	0	0.020	0.015	33.800	0.004	0.004	0.000	0.000	0.000	0.000
15	A	34	VAL	0	0.026	0.011	30.976	0.004	0.004	0.000	0.000	0.000	0.000
16	A	35	GLY	0	-0.020	-0.011	31.598	0.000	0.000	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.845	0.918	25.204	0.177	0.177	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.061	0.015	25.458	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	38	ASN	0	0.012	0.004	25.469	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	39	VAL	0	-0.023	-0.006	25.233	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	40	SER	0	0.000	-0.029	21.651	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	LEU	0	0.055	0.053	21.482	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	42	ASN	0	-0.014	-0.030	22.242	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	43	PHE	0	0.009	0.011	18.176	0.005	0.005	0.000	0.000	0.000	0.000
25	A	44	SER	0	0.041	-0.006	17.987	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	45	LEU	0	-0.004	-0.011	18.421	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.086	-0.043	20.799	0.011	0.011	0.000	0.000	0.000	0.000
28	A	47	LEU	0	0.038	0.021	15.464	0.015	0.015	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.027	-0.022	16.325	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.815	0.891	17.357	0.205	0.205	0.000	0.000	0.000	0.000
31	A	50	LEU	0	-0.062	-0.022	17.811	0.021	0.021	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.005	0.021	16.239	0.019	0.019	0.000	0.000	0.000	0.000
33	A	52	PHE	0	-0.035	-0.005	11.564	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.849	0.895	4.972	1.594	1.594	0.000	0.000	0.000	0.000
35	A	54	VAL	0	-0.012	-0.012	10.695	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	55	LEU	0	0.024	0.022	10.768	0.029	0.029	0.000	0.000	0.000	0.000
37	A	56	LEU	0	-0.036	-0.017	13.084	0.016	0.016	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.037	0.003	14.124	0.000	0.000	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.866	-0.937	17.445	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	59	MET	0	-0.055	-0.024	18.945	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	60	ASP	-1	-0.848	-0.917	22.069	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	61	ILE	0	-0.078	-0.062	25.789	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	62	GLY	0	-0.040	-0.005	28.519	0.008	0.008	0.000	0.000	0.000	0.000
44	A	63	MET	0	0.032	-0.003	28.105	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.062	0.025	27.829	0.009	0.009	0.000	0.000	0.000	0.000
46	A	65	ASN	0	-0.081	-0.028	26.197	0.011	0.011	0.000	0.000	0.000	0.000
47	A	66	ILE	0	0.025	0.006	21.025	0.007	0.007	0.000	0.000	0.000	0.000
48	A	67	ASP	-1	-0.806	-0.865	25.066	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	68	ILE	0	0.059	0.023	26.639	0.007	0.007	0.000	0.000	0.000	0.000
50	A	69	LEU	0	-0.084	-0.052	27.010	0.008	0.008	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.078	-0.047	22.740	0.001	0.001	0.000	0.000	0.000	0.000
52	A	71	GLY	0	0.023	0.031	27.502	0.000	0.000	0.000	0.000	0.000	0.000
53	A	72	GLU	-1	-0.967	-0.967	25.064	-0.223	-0.223	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.019	-0.007	28.384	0.008	0.008	0.000	0.000	0.000	0.000
55	A	74	SER	0	-0.038	-0.036	28.069	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.006	-0.023	26.162	0.004	0.004	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.007	0.028	22.940	0.009	0.009	0.000	0.000	0.000	0.000
58	A	77	ALA	0	-0.050	-0.029	22.884	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	78	LEU	0	0.071	0.039	18.550	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	79	ALA	0	-0.028	-0.022	21.757	0.010	0.010	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.822	-0.920	24.047	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	81	TRP	0	-0.033	-0.018	17.629	0.034	0.034	0.000	0.000	0.000	0.000
63	A	82	PHE	0	-0.075	-0.046	21.808	0.019	0.019	0.000	0.000	0.000	0.000
64	A	83	SER	0	-0.029	-0.015	24.437	0.008	0.008	0.000	0.000	0.000	0.000
65	A	84	ALA	0	0.023	0.012	26.867	0.012	0.012	0.000	0.000	0.000	0.000
66	A	85	ARG	1	0.788	0.902	21.805	0.171	0.171	0.000	0.000	0.000	0.000
67	A	86	LEU	0	0.035	0.040	22.170	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	87	PRO	0	-0.001	-0.004	17.382	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	88	LEU	0	0.044	0.006	13.356	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	89	SER	0	-0.035	-0.026	13.503	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.972	-0.992	15.214	-0.294	-0.294	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.017	-0.011	17.982	0.027	0.027	0.000	0.000	0.000	0.000
73	A	92	VAL	0	-0.046	-0.008	13.604	0.002	0.002	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.857	0.931	16.937	0.293	0.293	0.000	0.000	0.000	0.000
75	A	94	SER	0	-0.019	-0.023	17.988	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	95	GLY	0	0.045	0.028	19.237	0.033	0.033	0.000	0.000	0.000	0.000
77	A	96	PRO	0	0.002	-0.005	20.943	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.846	-0.941	20.679	-0.251	-0.251	0.000	0.000	0.000	0.000
79	A	98	HIS	1	0.860	0.955	15.251	0.417	0.417	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.016	0.026	15.773	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	100	SER	0	0.038	0.029	13.615	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	101	TYR	0	-0.051	-0.065	15.755	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.045	0.042	14.936	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	103	ALA	0	0.029	0.019	18.783	0.014	0.014	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.097	0.040	22.059	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	105	GLY	0	-0.018	-0.012	24.178	0.004	0.004	0.000	0.000	0.000	0.000
87	A	106	THR	0	-0.008	0.016	22.853	0.004	0.004	0.000	0.000	0.000	0.000
88	A	107	GLY	0	0.026	-0.002	26.220	0.006	0.006	0.000	0.000	0.000	0.000
89	A	108	ALA	0	0.028	-0.005	27.426	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	109	ALA	0	-0.004	-0.012	28.582	0.002	0.002	0.000	0.000	0.000	0.000
91	A	110	GLN	0	0.003	0.010	25.723	0.002	0.002	0.000	0.000	0.000	0.000
92	A	111	TRP	0	0.058	0.022	19.090	0.002	0.002	0.000	0.000	0.000	0.000
93	A	112	GLN	0	-0.046	-0.030	25.077	0.005	0.005	0.000	0.000	0.000	0.000
94	A	113	GLY	0	-0.011	0.008	27.927	0.010	0.010	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.042	-0.001	20.949	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.755	-0.865	23.793	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	116	THR	0	0.041	0.007	21.257	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	117	ALA	0	0.015	0.004	20.102	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.074	-0.077	19.298	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	119	ILE	0	0.000	0.016	17.512	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	120	ASP	-1	-0.770	-0.840	15.415	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.871	0.955	14.399	0.147	0.147	0.000	0.000	0.000	0.000
103	A	122	PHE	0	0.059	0.030	14.659	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.001	-0.016	12.053	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.031	-0.014	10.194	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	125	GLU	-1	-0.815	-0.902	9.820	-0.531	-0.531	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.010	-0.009	10.591	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	127	GLN	0	-0.051	-0.024	4.293	-0.263	-0.148	-0.001	-0.006	-0.108	0.000
109	A	128	ALA	0	-0.005	0.005	5.686	-0.903	-0.903	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.031	0.018	6.854	-0.467	-0.467	0.000	0.000	0.000	0.000
111	A	130	ALA	0	-0.007	-0.017	7.373	-0.138	-0.138	0.000	0.000	0.000	0.000
112	A	131	SER	0	-0.054	-0.016	2.743	-1.103	-0.103	0.274	-0.342	-0.932	-0.001
113	A	132	GLN	0	-0.047	-0.027	2.874	-2.668	-0.695	0.292	-1.064	-1.201	-0.012
114	A	133	TYR	0	-0.025	-0.034	5.495	0.660	0.660	0.000	0.000	0.000	0.000
115	A	134	ASP	-1	-0.794	-0.862	5.965	-1.233	-1.233	0.000	0.000	0.000	0.000
116	A	135	TYR	0	-0.019	-0.011	8.091	0.101	0.101	0.000	0.000	0.000	0.000
117	A	136	LEU	0	0.005	0.007	9.941	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	137	ILE	0	-0.031	-0.026	11.590	0.114	0.114	0.000	0.000	0.000	0.000
119	A	138	PHE	0	0.040	0.010	13.163	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	139	ASP	-1	-0.743	-0.838	17.774	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	140	MET	0	-0.027	0.002	20.626	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	141	GLY	0	0.070	0.046	23.164	0.009	0.009	0.000	0.000	0.000	0.000
123	A	142	ALA	0	-0.080	-0.041	26.647	0.004	0.004	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.023	0.013	29.348	0.003	0.003	0.000	0.000	0.000	0.000
125	A	144	ALA	0	0.014	-0.011	26.874	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	145	SER	0	-0.023	-0.014	27.494	0.005	0.005	0.000	0.000	0.000	0.000
127	A	146	GLY	0	0.042	0.018	27.037	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	147	GLU	-1	-0.793	-0.900	22.201	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.851	0.929	21.984	0.118	0.118	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.010	0.007	22.371	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	150	TYR	0	0.044	0.012	19.721	0.005	0.005	0.000	0.000	0.000	0.000
132	A	151	PHE	0	0.051	0.028	15.701	0.006	0.006	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.010	-0.017	18.239	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	153	LYS	1	0.809	0.912	20.265	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.044	-0.042	14.847	0.049	0.049	0.000	0.000	0.000	0.000
136	A	155	VAL	0	-0.070	-0.019	14.336	0.007	0.007	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.870	-0.905	11.626	-0.111	-0.111	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.819	-0.878	14.849	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	158	VAL	0	0.033	0.012	17.920	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	159	PHE	0	-0.011	-0.010	19.213	0.018	0.018	0.000	0.000	0.000	0.000
141	A	160	VAL	0	0.018	-0.003	23.294	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.050	-0.028	26.444	0.007	0.007	0.000	0.000	0.000	0.000
143	A	162	THR	0	0.012	-0.007	28.880	0.006	0.006	0.000	0.000	0.000	0.000
144	A	163	THR	0	0.001	-0.002	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.014	-0.005	35.872	0.003	0.003	0.000	0.000	0.000	0.000
146	A	165	GLU	-1	-0.870	-0.905	38.868	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.040	0.003	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	THR	0	0.013	-0.017	40.814	0.004	0.004	0.000	0.000	0.000	0.000
149	A	168	ALA	0	0.026	0.024	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	MET	0	-0.038	-0.006	35.786	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.004	0.000	36.509	0.003	0.003	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.841	-0.897	34.971	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	172	ALA	0	-0.019	-0.018	32.279	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	173	TYR	0	0.016	0.001	32.121	0.001	0.001	0.000	0.000	0.000	0.000
155	A	174	ALA	0	-0.006	-0.003	33.488	0.004	0.004	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.023	0.001	26.811	0.007	0.007	0.000	0.000	0.000	0.000
157	A	176	MET	0	0.016	0.009	27.972	0.003	0.003	0.000	0.000	0.000	0.000
158	A	177	LYS	1	0.972	0.985	29.465	0.017	0.017	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.030	0.002	28.642	0.007	0.007	0.000	0.000	0.000	0.000
160	A	179	MET	0	0.013	0.003	25.340	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	HIS	0	-0.009	-0.008	26.468	0.004	0.004	0.000	0.000	0.000	0.000
162	A	181	ALA	0	-0.014	-0.001	28.099	0.009	0.009	0.000	0.000	0.000	0.000
163	A	182	ALA	0	-0.025	-0.002	27.378	0.007	0.007	0.000	0.000	0.000	0.000
164	A	183	GLY	0	0.025	0.009	25.842	0.003	0.003	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.042	-0.018	21.975	0.014	0.014	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.876	-0.934	19.758	0.117	0.117	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.002	0.025	19.023	0.010	0.010	0.000	0.000	0.000	0.000
168	A	187	PRO	0	0.035	0.010	18.963	0.003	0.003	0.000	0.000	0.000	0.000
169	A	188	PHE	0	0.001	-0.001	21.674	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	189	SER	0	0.017	0.005	22.773	0.012	0.012	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.036	-0.008	25.075	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.025	0.006	24.242	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	VAL	0	-0.005	-0.002	28.660	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	ASN	0	-0.011	-0.027	31.109	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	ARG	1	0.950	0.974	32.910	0.095	0.095	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.003	0.003	36.080	0.005	0.005	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.021	-0.013	37.722	0.004	0.004	0.000	0.000	0.000	0.000
178	A	197	LYS	1	0.814	0.991	34.034	0.074	0.074	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.771	-0.947	39.309	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	199	ARG	1	1.012	0.969	38.950	0.028	0.028	0.000	0.000	0.000	0.000
181	A	200	GLH	0	0.058	0.050	40.296	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	GLY	0	0.053	-0.006	36.430	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	TYR	0	-0.002	-0.007	34.044	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	GLU	-1	-0.916	-0.950	37.079	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.008	0.002	35.573	0.003	0.003	0.000	0.000	0.000	0.000
186	A	205	PHE	0	0.001	0.009	30.306	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.865	-0.949	34.962	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	207	ARG	1	0.866	0.939	37.063	0.037	0.037	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.021	-0.012	32.637	0.003	0.003	0.000	0.000	0.000	0.000
190	A	209	LYS	1	0.872	0.919	30.957	0.017	0.017	0.000	0.000	0.000	0.000
191	A	210	HIS	0	0.055	0.057	34.452	0.008	0.008	0.000	0.000	0.000	0.000
192	A	211	VAL	0	-0.011	-0.016	36.471	0.004	0.004	0.000	0.000	0.000	0.000
193	A	212	THR	0	-0.003	-0.013	31.938	0.003	0.003	0.000	0.000	0.000	0.000
194	A	213	GLY	0	0.055	0.032	33.599	0.004	0.004	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.861	0.925	34.547	0.004	0.004	0.000	0.000	0.000	0.000
196	A	215	PHE	0	-0.045	-0.033	37.085	0.003	0.003	0.000	0.000	0.000	0.000
197	A	216	LEU	0	-0.049	-0.012	31.768	0.001	0.001	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.023	0.003	32.357	0.003	0.003	0.000	0.000	0.000	0.000
199	A	218	LYS	1	0.866	0.952	24.149	0.011	0.011	0.000	0.000	0.000	0.000
200	A	219	ASP	-1	-0.826	-0.899	28.144	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.043	-0.021	27.249	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	221	ALA	0	0.050	0.027	25.215	0.004	0.004	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.027	-0.011	27.358	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	223	LEU	0	0.033	0.024	21.800	0.003	0.003	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.006	-0.019	25.955	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.017	0.018	28.760	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	ILE	0	0.015	-0.002	28.311	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	227	PRO	0	-0.097	-0.034	32.530	0.004	0.004	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.812	-0.927	35.874	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	229	ASP	-1	-0.813	-0.917	36.057	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	230	ARG	1	1.005	0.999	37.592	0.065	0.065	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.006	-0.004	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.016	0.005	32.594	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	233	ALA	0	0.037	0.014	34.616	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.886	0.929	37.215	0.097	0.097	0.000	0.000	0.000	0.000
216	A	235	ALA	0	0.004	0.016	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	VAL	0	-0.019	-0.008	31.919	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.030	-0.011	33.749	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	238	SER	0	-0.073	-0.055	36.046	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	GLN	0	-0.020	0.005	31.924	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	240	THR	0	0.041	0.025	30.215	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	241	PRO	0	-0.013	-0.003	26.094	0.010	0.010	0.000	0.000	0.000	0.000
223	A	242	PHE	0	0.041	0.005	28.851	0.004	0.004	0.000	0.000	0.000	0.000
224	A	243	VAL	0	-0.058	-0.024	25.123	0.009	0.009	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.008	-0.011	24.647	0.005	0.005	0.000	0.000	0.000	0.000
226	A	245	LEU	0	-0.001	0.019	28.640	0.008	0.008	0.000	0.000	0.000	0.000
227	A	246	ASP	-1	-0.827	-0.912	31.932	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	247	PRO	0	0.034	0.037	29.823	0.002	0.002	0.000	0.000	0.000	0.000
229	A	248	ALA	0	0.033	0.012	31.463	0.002	0.002	0.000	0.000	0.000	0.000
230	A	249	ALA	0	0.035	0.042	34.160	0.008	0.008	0.000	0.000	0.000	0.000
231	A	250	LYS	1	0.882	0.920	33.936	0.062	0.062	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.004	-0.014	32.382	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	252	SER	0	0.031	-0.001	29.872	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.868	0.928	28.951	0.077	0.077	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.018	-0.004	29.182	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	VAL	0	0.021	0.009	25.016	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	ARG	1	0.903	0.951	24.783	0.123	0.123	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.017	-0.017	24.436	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	MET	0	-0.055	-0.001	24.088	0.009	0.009	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.027	0.021	20.195	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	PHE	0	-0.035	-0.023	20.142	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	261	ARG	1	0.843	0.902	21.450	0.094	0.094	0.000	0.000	0.000	0.000
243	A	262	TYR	0	-0.059	-0.057	15.596	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	263	ALA	0	-0.007	-0.002	16.214	0.006	0.006	0.000	0.000	0.000	0.000
245	A	264	PRO	0	-0.007	0.032	15.616	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	275	ARG	1	0.999	0.979	8.813	-0.292	-0.292	0.000	0.000	0.000	0.000
247	A	276	PHE	0	0.032	0.017	9.540	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	277	PHE	0	0.101	0.025	6.711	0.031	0.031	0.000	0.000	0.000	0.000
249	A	278	ALA	0	-0.016	0.011	10.654	0.027	0.027	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.877	0.923	12.739	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	280	LEU	0	0.013	0.024	13.604	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	281	ARG	1	0.862	0.885	14.089	-0.094	-0.094	0.000	0.000	0.000	0.000
253	A	282	GLN	0	-0.029	-0.023	15.969	0.001	0.001	0.000	0.000	0.000	0.000
254	A	283	LEU	0	-0.046	-0.019	18.540	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	284	PHE	0	0.007	0.007	17.969	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	285	LEU	0	-0.063	-0.033	18.878	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	286	GLU	-1	-0.968	-0.955	22.028	0.061	0.061	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.857	0.936	23.632	0.023	0.023	0.000	0.000	0.000	0.000

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