FMO DATABASE

FMODB ID: 172RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3368401.699504
FMO2-HF: Nuclear repulsion	3269999.889452
FMO2-HF: Total energy	-98401.810053
FMO2-MP2: Total energy	-98689.887718

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.
-5.526	-0.485	1.387	-2.526	-3.901	-0.017

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 : -0.005 / q_NPA : -0.018

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	-0.006	0.029	3.874	-0.357	1.296	-0.016	-0.774	-0.862	0.001
4	A	23	ARG	1	0.850	0.913	6.844	0.377	0.377	0.000	0.000	0.000	0.000
5	A	24	THR	0	-0.024	-0.049	9.886	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	25	ILE	0	-0.003	-0.003	12.401	0.101	0.101	0.000	0.000	0.000	0.000
7	A	26	ALA	0	0.008	0.016	16.185	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	27	VAL	0	-0.025	-0.013	19.146	0.032	0.032	0.000	0.000	0.000	0.000
9	A	28	THR	0	0.031	0.011	22.146	0.003	0.003	0.000	0.000	0.000	0.000
10	A	29	SER	0	-0.008	-0.024	25.452	0.003	0.003	0.000	0.000	0.000	0.000
11	A	30	GLY	0	0.021	0.017	29.270	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.880	0.918	31.931	0.064	0.064	0.000	0.000	0.000	0.000
13	A	32	GLY	0	0.077	0.049	32.538	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	33	GLY	0	0.045	0.026	33.828	0.005	0.005	0.000	0.000	0.000	0.000
15	A	34	VAL	0	-0.018	-0.015	31.034	0.000	0.000	0.000	0.000	0.000	0.000
16	A	35	GLY	0	-0.002	-0.005	31.588	0.000	0.000	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.760	0.863	25.122	0.178	0.178	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.061	0.013	25.038	0.002	0.002	0.000	0.000	0.000	0.000
19	A	38	ASN	0	0.034	0.020	25.128	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	39	VAL	0	-0.031	-0.001	25.526	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	40	SER	0	0.008	-0.026	21.589	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	41	LEU	0	0.054	0.052	21.357	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	42	ASN	0	-0.003	-0.013	22.189	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	43	PHE	0	0.013	0.009	18.243	0.007	0.007	0.000	0.000	0.000	0.000
25	A	44	SER	0	0.028	-0.004	17.752	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.021	0.012	18.249	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.064	-0.043	20.573	0.008	0.008	0.000	0.000	0.000	0.000
28	A	47	LEU	0	0.003	-0.004	15.571	0.013	0.013	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.024	-0.029	16.339	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.742	0.850	17.364	0.200	0.200	0.000	0.000	0.000	0.000
31	A	50	LEU	0	-0.068	-0.026	18.297	0.020	0.020	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.008	0.014	16.546	0.020	0.020	0.000	0.000	0.000	0.000
33	A	52	PHE	0	-0.044	-0.009	11.715	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.846	0.899	5.016	1.412	1.412	0.000	0.000	0.000	0.000
35	A	54	VAL	0	-0.014	-0.010	10.545	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	55	LEU	0	0.028	0.024	10.398	0.019	0.019	0.000	0.000	0.000	0.000
37	A	56	LEU	0	-0.046	-0.026	13.008	0.011	0.011	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.035	0.007	14.151	0.007	0.007	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.834	-0.913	17.480	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	59	MET	0	-0.026	-0.010	18.967	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	60	ASP	-1	-0.790	-0.894	22.099	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	61	ILE	0	-0.048	-0.035	25.909	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	62	GLY	0	-0.019	0.011	28.732	0.008	0.008	0.000	0.000	0.000	0.000
44	A	63	MET	0	0.030	-0.002	27.928	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.058	0.034	27.232	0.007	0.007	0.000	0.000	0.000	0.000
46	A	65	ASN	0	-0.081	-0.059	25.963	0.015	0.015	0.000	0.000	0.000	0.000
47	A	66	ILE	0	0.006	-0.009	20.791	0.008	0.008	0.000	0.000	0.000	0.000
48	A	67	ASP	-1	-0.791	-0.862	24.896	-0.240	-0.240	0.000	0.000	0.000	0.000
49	A	68	ILE	0	0.059	0.030	26.682	0.007	0.007	0.000	0.000	0.000	0.000
50	A	69	LEU	0	-0.089	-0.054	26.864	0.009	0.009	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.063	-0.041	22.854	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	71	GLY	0	0.001	0.013	27.599	0.002	0.002	0.000	0.000	0.000	0.000
53	A	72	GLU	-1	-0.935	-0.955	25.102	-0.208	-0.208	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.042	-0.011	28.418	0.009	0.009	0.000	0.000	0.000	0.000
55	A	74	SER	0	-0.020	-0.033	27.849	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.019	-0.021	26.045	0.004	0.004	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.007	0.036	22.508	0.007	0.007	0.000	0.000	0.000	0.000
58	A	77	ALA	0	-0.017	-0.015	22.771	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	78	LEU	0	0.022	0.007	18.401	0.002	0.002	0.000	0.000	0.000	0.000
60	A	79	ALA	0	-0.017	-0.014	21.612	0.007	0.007	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.802	-0.900	23.652	-0.192	-0.192	0.000	0.000	0.000	0.000
62	A	81	TRP	0	-0.021	-0.013	17.342	0.030	0.030	0.000	0.000	0.000	0.000
63	A	82	PHE	0	-0.081	-0.049	21.479	0.016	0.016	0.000	0.000	0.000	0.000
64	A	83	SER	0	-0.046	-0.028	24.196	0.010	0.010	0.000	0.000	0.000	0.000
65	A	84	ALA	0	0.031	0.011	26.101	0.013	0.013	0.000	0.000	0.000	0.000
66	A	85	ARG	1	0.777	0.900	21.442	0.172	0.172	0.000	0.000	0.000	0.000
67	A	86	LEU	0	0.040	0.042	22.032	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	87	PRO	0	0.020	0.007	16.818	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	88	LEU	0	0.017	-0.001	13.369	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	89	SER	0	-0.019	-0.028	13.070	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.958	-0.984	14.818	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.030	-0.012	18.162	0.023	0.023	0.000	0.000	0.000	0.000
73	A	92	VAL	0	-0.054	-0.019	13.678	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	93	LYS	1	0.848	0.930	17.001	0.281	0.281	0.000	0.000	0.000	0.000
75	A	94	SER	0	-0.002	-0.008	17.542	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	95	GLY	0	0.064	0.033	19.194	0.032	0.032	0.000	0.000	0.000	0.000
77	A	96	PRO	0	-0.010	-0.007	20.801	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.786	-0.903	20.808	-0.229	-0.229	0.000	0.000	0.000	0.000
79	A	98	HIS	1	0.861	0.963	15.328	0.386	0.386	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.017	0.018	15.810	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	100	SER	0	0.027	0.013	13.509	0.050	0.050	0.000	0.000	0.000	0.000
82	A	101	TYR	0	-0.072	-0.074	15.672	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.043	0.034	14.847	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	103	ALA	0	0.035	0.019	18.737	0.013	0.013	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.043	0.019	22.054	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	105	GLY	0	-0.003	0.001	23.704	0.004	0.004	0.000	0.000	0.000	0.000
87	A	106	THR	0	-0.023	0.009	22.703	0.004	0.004	0.000	0.000	0.000	0.000
88	A	107	GLY	0	0.033	0.008	26.086	0.006	0.006	0.000	0.000	0.000	0.000
89	A	108	ALA	0	0.012	-0.007	27.596	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	109	ALA	0	0.029	0.006	27.893	0.000	0.000	0.000	0.000	0.000	0.000
91	A	110	GLN	0	0.008	0.009	25.541	0.002	0.002	0.000	0.000	0.000	0.000
92	A	111	TRP	0	0.033	0.003	18.769	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	112	GLN	0	-0.041	-0.034	24.636	0.004	0.004	0.000	0.000	0.000	0.000
94	A	113	GLY	0	-0.006	0.016	27.389	0.010	0.010	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.044	-0.006	20.546	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.769	-0.873	23.386	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	116	THR	0	0.038	0.004	20.514	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	117	ALA	0	0.023	0.020	19.456	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.032	-0.047	18.667	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	119	ILE	0	-0.017	0.007	17.109	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	120	ASP	-1	-0.767	-0.851	14.915	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.849	0.946	13.734	0.164	0.164	0.000	0.000	0.000	0.000
103	A	122	PHE	0	0.039	0.018	14.078	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.013	-0.015	11.545	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.023	-0.019	9.646	-0.132	-0.132	0.000	0.000	0.000	0.000
106	A	125	GLU	-1	-0.802	-0.895	9.414	-0.536	-0.536	0.000	0.000	0.000	0.000
107	A	126	LEU	0	0.001	-0.001	10.520	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	127	GLN	0	-0.027	-0.019	3.845	-0.180	-0.016	-0.001	-0.015	-0.148	0.000
109	A	128	ALA	0	-0.011	-0.004	5.587	-0.965	-0.965	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.016	0.017	6.676	-0.356	-0.356	0.000	0.000	0.000	0.000
111	A	130	ALA	0	0.002	-0.011	7.140	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	131	SER	0	-0.064	-0.028	2.452	-1.167	-0.106	0.803	-0.512	-1.353	-0.001
113	A	132	GLN	0	-0.018	-0.006	2.711	-2.548	-0.385	0.601	-1.225	-1.538	-0.017
114	A	133	TYR	0	-0.014	-0.013	5.404	0.641	0.641	0.000	0.000	0.000	0.000
115	A	134	ASP	-1	-0.821	-0.877	5.812	-1.017	-1.017	0.000	0.000	0.000	0.000
116	A	135	TYR	0	-0.024	-0.023	8.265	0.068	0.068	0.000	0.000	0.000	0.000
117	A	136	LEU	0	0.012	0.013	9.866	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	137	ILE	0	-0.026	-0.014	11.661	0.097	0.097	0.000	0.000	0.000	0.000
119	A	138	PHE	0	0.057	0.022	12.995	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	139	ASP	-1	-0.732	-0.824	17.762	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	140	MET	0	-0.015	-0.006	20.378	0.002	0.002	0.000	0.000	0.000	0.000
122	A	141	GLY	0	0.031	0.026	22.805	0.013	0.013	0.000	0.000	0.000	0.000
123	A	142	ALA	0	-0.050	-0.022	26.370	0.004	0.004	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.024	0.012	29.115	0.003	0.003	0.000	0.000	0.000	0.000
125	A	144	ALA	0	0.021	-0.009	26.703	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	145	SER	0	-0.003	-0.006	27.696	0.007	0.007	0.000	0.000	0.000	0.000
127	A	146	GLY	0	0.032	0.012	27.042	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	147	GLU	-1	-0.768	-0.877	22.091	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.793	0.893	21.922	0.122	0.122	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.017	-0.005	22.323	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	150	TYR	0	0.047	0.026	19.480	0.005	0.005	0.000	0.000	0.000	0.000
132	A	151	PHE	0	0.067	0.036	15.567	0.005	0.005	0.000	0.000	0.000	0.000
133	A	152	LEU	0	0.001	-0.004	18.209	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	153	LYS	1	0.835	0.931	20.092	0.024	0.024	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.037	-0.039	14.749	0.048	0.048	0.000	0.000	0.000	0.000
136	A	155	VAL	0	-0.056	-0.029	14.300	0.002	0.002	0.000	0.000	0.000	0.000
137	A	156	ASP	-1	-0.869	-0.896	11.462	-0.179	-0.179	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.814	-0.868	14.687	-0.118	-0.118	0.000	0.000	0.000	0.000
139	A	158	VAL	0	0.013	0.002	17.933	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	159	PHE	0	-0.001	-0.011	19.207	0.020	0.020	0.000	0.000	0.000	0.000
141	A	160	VAL	0	0.003	-0.007	23.286	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.027	-0.007	26.580	0.007	0.007	0.000	0.000	0.000	0.000
143	A	162	THR	0	-0.008	-0.017	28.934	0.006	0.006	0.000	0.000	0.000	0.000
144	A	163	THR	0	0.015	0.001	32.757	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.017	-0.007	36.007	0.003	0.003	0.000	0.000	0.000	0.000
146	A	165	GLU	-1	-0.879	-0.885	39.160	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.038	0.002	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	THR	0	0.004	-0.019	40.441	0.003	0.003	0.000	0.000	0.000	0.000
149	A	168	ALA	0	0.046	0.034	35.854	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	MET	0	-0.029	-0.005	35.596	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.005	-0.008	36.473	0.002	0.002	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.847	-0.901	34.564	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	172	ALA	0	-0.016	-0.009	32.057	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	173	TYR	0	0.019	0.003	31.998	0.001	0.001	0.000	0.000	0.000	0.000
155	A	174	ALA	0	-0.009	-0.004	33.585	0.003	0.003	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.024	-0.007	26.607	0.006	0.006	0.000	0.000	0.000	0.000
157	A	176	MET	0	0.003	0.006	28.085	0.003	0.003	0.000	0.000	0.000	0.000
158	A	177	LYS	1	0.972	0.988	29.578	0.025	0.025	0.000	0.000	0.000	0.000
159	A	178	TYR	0	-0.038	-0.011	28.356	0.009	0.009	0.000	0.000	0.000	0.000
160	A	179	MET	0	0.010	0.006	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	HIS	0	0.005	0.004	26.511	0.001	0.001	0.000	0.000	0.000	0.000
162	A	181	ALA	0	-0.018	-0.003	28.201	0.008	0.008	0.000	0.000	0.000	0.000
163	A	182	ALA	0	0.009	0.016	27.449	0.006	0.006	0.000	0.000	0.000	0.000
164	A	183	GLY	0	0.016	0.015	25.848	0.004	0.004	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.050	-0.044	21.980	0.009	0.009	0.000	0.000	0.000	0.000
166	A	185	GLU	-1	-0.799	-0.900	19.387	0.084	0.084	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.003	0.030	19.173	0.005	0.005	0.000	0.000	0.000	0.000
168	A	187	PRO	0	0.032	0.012	18.947	0.006	0.006	0.000	0.000	0.000	0.000
169	A	188	PHE	0	0.008	0.009	21.750	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	189	SER	0	0.003	-0.004	22.746	0.012	0.012	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.012	-0.001	25.157	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.029	0.008	24.269	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	192	VAL	0	-0.020	-0.007	28.736	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	ASN	0	0.019	-0.014	31.252	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	ARG	1	0.890	0.937	33.049	0.098	0.098	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.015	-0.004	35.551	0.006	0.006	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.009	0.009	37.483	0.004	0.004	0.000	0.000	0.000	0.000
178	A	197	LYS	1	0.846	0.928	34.129	0.073	0.073	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.836	-0.918	39.052	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.998	0.984	39.536	0.029	0.029	0.000	0.000	0.000	0.000
181	A	200	GLH	0	0.068	0.055	39.976	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	201	GLY	0	0.027	-0.005	36.564	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	TYR	0	0.020	0.000	34.236	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	GLU	-1	-0.878	-0.926	36.977	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.029	-0.012	35.541	0.002	0.002	0.000	0.000	0.000	0.000
186	A	205	PHE	0	-0.005	0.003	30.325	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.859	-0.939	34.841	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	207	ARG	1	0.847	0.909	36.977	0.042	0.042	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.024	0.013	32.275	0.003	0.003	0.000	0.000	0.000	0.000
190	A	209	LYS	1	0.860	0.927	30.809	0.026	0.026	0.000	0.000	0.000	0.000
191	A	210	HIS	0	0.034	0.040	34.327	0.008	0.008	0.000	0.000	0.000	0.000
192	A	211	VAL	0	-0.011	-0.007	36.407	0.004	0.004	0.000	0.000	0.000	0.000
193	A	212	THR	0	-0.026	-0.040	31.915	0.003	0.003	0.000	0.000	0.000	0.000
194	A	213	GLY	0	0.063	0.031	33.543	0.004	0.004	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.842	0.912	34.461	0.010	0.010	0.000	0.000	0.000	0.000
196	A	215	PHE	0	-0.022	-0.024	36.849	0.003	0.003	0.000	0.000	0.000	0.000
197	A	216	LEU	0	-0.059	-0.020	31.493	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.016	0.006	32.260	0.002	0.002	0.000	0.000	0.000	0.000
199	A	218	LYS	1	0.843	0.942	24.073	0.029	0.029	0.000	0.000	0.000	0.000
200	A	219	ASP	-1	-0.813	-0.897	28.526	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.046	-0.018	27.329	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	221	ALA	0	0.045	0.022	25.234	0.005	0.005	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.035	-0.016	27.366	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	223	LEU	0	0.044	0.038	21.681	0.003	0.003	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.012	-0.021	25.834	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.005	0.018	28.880	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	ILE	0	0.018	0.010	28.499	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	PRO	0	-0.049	-0.022	32.648	0.004	0.004	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.824	-0.925	35.840	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	229	ASP	-1	-0.791	-0.895	36.029	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	230	ARG	1	0.995	0.991	37.379	0.063	0.063	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.019	-0.013	34.365	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.012	0.004	32.467	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	233	ALA	0	0.009	0.006	34.462	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.848	0.899	36.991	0.092	0.092	0.000	0.000	0.000	0.000
216	A	235	ALA	0	0.020	0.025	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	VAL	0	-0.018	0.000	32.080	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.022	-0.013	33.828	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	238	SER	0	-0.064	-0.050	35.648	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	GLN	0	0.001	0.010	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	240	THR	0	0.043	0.026	30.138	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	241	PRO	0	0.013	0.009	25.975	0.009	0.009	0.000	0.000	0.000	0.000
223	A	242	PHE	0	0.047	0.008	28.807	0.004	0.004	0.000	0.000	0.000	0.000
224	A	243	VAL	0	-0.086	-0.045	25.114	0.009	0.009	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.039	-0.017	24.743	0.000	0.000	0.000	0.000	0.000	0.000
226	A	245	LEU	0	0.006	0.013	28.856	0.008	0.008	0.000	0.000	0.000	0.000
227	A	246	ASP	-1	-0.779	-0.883	32.225	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	247	PRO	0	0.002	0.016	30.235	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	ALA	0	0.032	0.009	31.778	0.002	0.002	0.000	0.000	0.000	0.000
230	A	249	ALA	0	0.024	0.030	34.410	0.006	0.006	0.000	0.000	0.000	0.000
231	A	250	LYS	1	0.858	0.910	34.163	0.062	0.062	0.000	0.000	0.000	0.000
232	A	251	ALA	0	0.012	-0.008	32.292	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	252	SER	0	0.007	-0.003	29.997	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.881	0.930	29.250	0.075	0.075	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.027	-0.006	29.469	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	255	VAL	0	0.011	-0.002	25.083	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	ARG	1	0.906	0.969	24.884	0.122	0.122	0.000	0.000	0.000	0.000
238	A	257	GLN	0	0.002	-0.006	24.539	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	258	MET	0	-0.063	-0.006	24.186	0.007	0.007	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.037	0.021	20.305	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	PHE	0	-0.014	-0.013	20.147	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	261	ARG	1	0.832	0.886	21.635	0.098	0.098	0.000	0.000	0.000	0.000
243	A	262	TYR	0	-0.052	-0.049	15.626	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.009	0.013	16.624	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	264	PRO	0	-0.030	0.007	15.987	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	275	ARG	1	0.920	0.927	9.249	-0.181	-0.181	0.000	0.000	0.000	0.000
247	A	276	PHE	0	0.030	0.022	9.617	0.001	0.001	0.000	0.000	0.000	0.000
248	A	277	PHE	0	0.102	0.032	6.413	0.047	0.047	0.000	0.000	0.000	0.000
249	A	278	ALA	0	-0.005	0.011	10.542	0.034	0.034	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.825	0.908	12.635	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	280	LEU	0	0.024	0.022	13.476	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	281	ARG	1	0.845	0.874	13.899	-0.071	-0.071	0.000	0.000	0.000	0.000
253	A	282	GLN	0	-0.032	-0.016	15.791	0.005	0.005	0.000	0.000	0.000	0.000
254	A	283	LEU	0	-0.065	-0.030	18.359	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	284	PHE	0	0.021	0.005	17.773	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	285	LEU	0	-0.049	-0.023	18.423	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	286	GLU	-1	-0.920	-0.910	21.682	0.043	0.043	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.766	0.865	22.854	0.033	0.033	0.000	0.000	0.000	0.000

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