FMO DATABASE

FMODB ID: JL849

Calculation Name: 4RZI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZI

Chain ID: B

ChEMBL ID:

UniProt ID: P73826

Base Structure: X-ray

Registration Date: 2023-09-20

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2757157.689797
FMO2-HF: Nuclear repulsion	2669202.538314
FMO2-HF: Total energy	-87955.151483
FMO2-MP2: Total energy	-88213.265839

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(B:2:LEU)

Summations of interaction energy for fragment #1(B:2:LEU)

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.
-0.627	1.195	-0.016	-1.006	-0.8	0.002

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.024

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	B	4	LEU	0	-0.022	-0.009	3.883	1.234	3.056	-0.016	-1.006	-0.800	0.002
4	B	5	GLY	0	0.047	0.033	7.071	-0.239	-0.239	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.054	-0.067	8.704	0.039	0.039	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.757	-0.861	6.164	-0.571	-0.571	0.000	0.000	0.000	0.000
7	B	8	ASP	-1	-0.882	-0.930	10.777	-0.082	-0.082	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.870	0.959	12.297	-0.082	-0.082	0.000	0.000	0.000	0.000
9	B	10	VAL	0	0.048	0.046	15.851	-0.026	-0.026	0.000	0.000	0.000	0.000
10	B	11	ILE	0	-0.020	-0.017	15.661	0.029	0.029	0.000	0.000	0.000	0.000
11	B	12	VAL	0	0.028	0.026	20.216	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	13	VAL	0	-0.027	-0.015	21.924	0.011	0.011	0.000	0.000	0.000	0.000
13	B	14	THR	0	0.041	0.017	24.620	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	15	GLY	0	-0.004	-0.008	27.712	0.000	0.000	0.000	0.000	0.000	0.000
15	B	16	GLY	0	-0.008	-0.014	26.557	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	17	ASN	0	0.003	-0.001	26.778	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.806	0.887	29.388	0.063	0.063	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.011	0.006	28.138	0.002	0.002	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.021	-0.023	23.648	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.048	0.031	23.662	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	22	ALA	0	0.046	0.027	23.838	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.027	-0.013	21.427	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	24	ILE	0	-0.032	-0.024	19.402	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	25	VAL	0	-0.033	-0.015	19.100	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	26	LYS	1	0.833	0.895	18.255	0.257	0.257	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.014	-0.001	13.702	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.024	-0.023	14.576	-0.046	-0.046	0.000	0.000	0.000	0.000
28	B	29	GLN	0	0.061	0.044	14.614	-0.023	-0.023	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.836	-0.887	14.014	-0.360	-0.360	0.000	0.000	0.000	0.000
30	B	31	MET	0	-0.086	-0.039	10.163	-0.077	-0.077	0.000	0.000	0.000	0.000
31	B	32	GLY	0	0.008	0.006	10.198	-0.057	-0.057	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.030	-0.006	12.245	0.050	0.050	0.000	0.000	0.000	0.000
33	B	34	LYS	1	0.803	0.881	14.796	0.091	0.091	0.000	0.000	0.000	0.000
34	B	35	VAL	0	-0.035	-0.020	17.831	0.028	0.028	0.000	0.000	0.000	0.000
35	B	36	ALA	0	0.039	0.029	20.148	0.000	0.000	0.000	0.000	0.000	0.000
36	B	37	PHE	0	-0.052	-0.016	23.932	0.005	0.005	0.000	0.000	0.000	0.000
37	B	38	THR	0	0.030	0.022	26.539	0.002	0.002	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.840	-0.927	30.115	-0.047	-0.047	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.015	-0.014	32.616	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	ALA	0	-0.030	-0.006	34.571	0.001	0.001	0.000	0.000	0.000	0.000
41	B	42	THR	0	0.024	-0.003	31.506	0.000	0.000	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.841	-0.879	32.099	-0.067	-0.067	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.022	0.031	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	45	GLY	0	-0.028	-0.039	29.756	0.003	0.003	0.000	0.000	0.000	0.000
45	B	46	ASN	0	-0.048	-0.047	22.156	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.035	0.002	26.075	0.006	0.006	0.000	0.000	0.000	0.000
47	B	48	GLU	-1	-0.955	-0.964	19.928	-0.200	-0.200	0.000	0.000	0.000	0.000
48	B	49	ALA	0	-0.003	0.001	22.049	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.003	-0.001	23.631	0.010	0.010	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.031	0.021	26.279	0.006	0.006	0.000	0.000	0.000	0.000
51	B	52	VAL	0	-0.012	-0.015	28.828	0.002	0.002	0.000	0.000	0.000	0.000
52	B	53	VAL	0	-0.014	-0.015	31.583	0.002	0.002	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.001	-0.005	33.219	0.004	0.004	0.000	0.000	0.000	0.000
54	B	55	ASN	0	0.044	0.037	35.090	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	56	VAL	0	0.056	0.010	31.991	0.003	0.003	0.000	0.000	0.000	0.000
56	B	57	THR	0	-0.106	-0.075	35.046	0.004	0.004	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.866	-0.931	38.025	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	59	LEU	0	0.019	0.005	35.966	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.910	-0.932	37.294	0.000	0.000	0.000	0.000	0.000	0.000
60	B	61	SER	0	-0.023	0.002	37.292	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	62	MET	0	-0.018	-0.008	30.496	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.021	-0.029	32.884	0.001	0.001	0.000	0.000	0.000	0.000
63	B	64	ALA	0	-0.010	0.001	33.928	0.000	0.000	0.000	0.000	0.000	0.000
64	B	65	ALA	0	0.043	0.017	31.423	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	66	ALA	0	-0.011	-0.005	29.295	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	67	ALA	0	-0.018	0.002	29.278	0.000	0.000	0.000	0.000	0.000	0.000
67	B	68	GLU	-1	-0.831	-0.896	30.644	-0.038	-0.038	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.009	-0.019	25.061	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.068	-0.050	26.014	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	71	ASP	-1	-0.991	-0.992	26.732	-0.027	-0.027	0.000	0.000	0.000	0.000
71	B	72	LYS	1	0.835	0.901	27.239	0.039	0.039	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.042	-0.010	21.747	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	74	GLY	0	0.014	0.017	21.892	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	75	PRO	0	-0.043	-0.037	21.534	0.002	0.002	0.000	0.000	0.000	0.000
75	B	76	VAL	0	0.007	0.012	21.502	0.004	0.004	0.000	0.000	0.000	0.000
76	B	77	TYR	0	-0.049	-0.024	15.110	0.030	0.030	0.000	0.000	0.000	0.000
77	B	78	GLY	0	0.030	-0.002	19.530	0.023	0.023	0.000	0.000	0.000	0.000
78	B	79	VAL	0	-0.007	0.006	20.435	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	80	VAL	0	0.023	0.005	20.435	0.011	0.011	0.000	0.000	0.000	0.000
80	B	81	ALA	0	0.005	0.016	23.291	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	82	ASN	0	-0.047	-0.060	24.782	0.002	0.002	0.000	0.000	0.000	0.000
82	B	83	ALA	0	-0.016	0.016	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	84	GLY	0	-0.014	-0.028	30.462	0.006	0.006	0.000	0.000	0.000	0.000
84	B	85	ILE	0	-0.036	-0.005	33.002	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.031	-0.038	36.097	0.003	0.003	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.882	0.915	38.541	0.011	0.011	0.000	0.000	0.000	0.000
87	B	88	ASP	-1	-0.784	-0.852	39.696	-0.014	-0.014	0.000	0.000	0.000	0.000
88	B	89	ASN	0	0.057	0.017	42.770	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	90	PHE	0	-0.013	-0.012	45.556	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	PHE	0	0.080	0.031	46.632	0.000	0.000	0.000	0.000	0.000	0.000
91	B	92	PRO	0	-0.020	-0.011	48.428	0.000	0.000	0.000	0.000	0.000	0.000
92	B	93	LYS	1	0.897	0.948	50.279	0.006	0.006	0.000	0.000	0.000	0.000
93	B	94	LEU	0	-0.067	-0.001	44.983	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	95	THR	0	0.018	-0.017	48.813	0.001	0.001	0.000	0.000	0.000	0.000
95	B	96	PRO	0	0.058	0.005	48.609	0.000	0.000	0.000	0.000	0.000	0.000
96	B	97	ALA	0	0.049	0.032	47.595	0.001	0.001	0.000	0.000	0.000	0.000
97	B	98	ASP	-1	-0.820	-0.872	45.135	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	99	TRP	0	0.007	0.006	42.860	0.000	0.000	0.000	0.000	0.000	0.000
99	B	100	ASP	-1	-0.869	-0.930	42.768	0.001	0.001	0.000	0.000	0.000	0.000
100	B	101	ALA	0	0.012	0.009	42.356	0.000	0.000	0.000	0.000	0.000	0.000
101	B	102	VAL	0	0.021	0.002	38.591	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	103	LEU	0	0.003	-0.006	37.974	0.001	0.001	0.000	0.000	0.000	0.000
103	B	104	ASN	0	-0.013	-0.010	38.464	0.004	0.004	0.000	0.000	0.000	0.000
104	B	105	VAL	0	0.021	0.019	34.415	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	ASN	0	-0.046	-0.031	33.630	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	107	LEU	0	-0.008	-0.004	33.428	0.003	0.003	0.000	0.000	0.000	0.000
107	B	108	LYS	1	0.883	0.948	34.749	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.099	0.049	35.089	0.002	0.002	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.035	0.006	29.349	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	111	ALA	0	0.031	0.006	30.889	0.003	0.003	0.000	0.000	0.000	0.000
111	B	112	TYR	0	-0.042	-0.032	32.771	0.002	0.002	0.000	0.000	0.000	0.000
112	B	113	SER	0	-0.016	-0.028	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	114	ILE	0	-0.005	0.004	27.220	0.001	0.001	0.000	0.000	0.000	0.000
114	B	115	LYS	1	0.920	0.971	29.524	-0.026	-0.026	0.000	0.000	0.000	0.000
115	B	116	PRO	0	-0.010	-0.002	31.120	0.004	0.004	0.000	0.000	0.000	0.000
116	B	117	PHE	0	0.041	0.018	26.094	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	118	ILE	0	-0.013	-0.010	26.457	0.007	0.007	0.000	0.000	0.000	0.000
118	B	119	GLU	-1	-0.883	-0.949	27.757	0.044	0.044	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.053	0.027	27.408	0.004	0.004	0.000	0.000	0.000	0.000
120	B	121	MET	0	-0.039	-0.009	22.606	0.011	0.011	0.000	0.000	0.000	0.000
121	B	122	TYR	0	-0.018	-0.022	24.287	0.017	0.017	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.945	-0.967	26.958	0.056	0.056	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.880	0.938	21.912	-0.049	-0.049	0.000	0.000	0.000	0.000
124	B	125	LYS	1	0.779	0.895	21.904	-0.090	-0.090	0.000	0.000	0.000	0.000
125	B	126	ALA	0	0.015	0.011	18.050	0.028	0.028	0.000	0.000	0.000	0.000
126	B	127	GLY	0	0.042	0.011	19.160	-0.027	-0.027	0.000	0.000	0.000	0.000
127	B	128	SER	0	-0.097	-0.040	17.037	0.019	0.019	0.000	0.000	0.000	0.000
128	B	129	ILE	0	0.030	0.017	19.377	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	130	VAL	0	-0.012	-0.011	18.566	0.012	0.012	0.000	0.000	0.000	0.000
130	B	131	ALA	0	0.030	0.021	21.977	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	132	ILE	0	0.005	0.012	22.399	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	SER	0	0.012	0.005	25.862	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	134	SER	0	0.029	-0.003	28.107	0.004	0.004	0.000	0.000	0.000	0.000
134	B	135	ILE	0	0.019	0.034	29.557	0.006	0.006	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.005	-0.024	30.830	0.003	0.003	0.000	0.000	0.000	0.000
136	B	137	GLY	0	-0.009	0.013	32.626	0.001	0.001	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.838	-0.899	27.965	0.029	0.029	0.000	0.000	0.000	0.000
138	B	139	ARG	1	0.827	0.931	32.453	0.006	0.006	0.000	0.000	0.000	0.000
139	B	140	GLY	0	0.033	0.037	35.130	0.000	0.000	0.000	0.000	0.000	0.000
140	B	141	ASN	0	-0.022	-0.047	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	142	VAL	0	0.009	0.006	39.059	0.001	0.001	0.000	0.000	0.000	0.000
142	B	143	GLY	0	-0.021	-0.002	41.781	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	144	GLN	0	0.032	0.021	36.588	0.000	0.000	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.019	-0.005	39.567	0.002	0.002	0.000	0.000	0.000	0.000
145	B	146	ASN	0	0.020	0.007	40.894	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	TYR	0	0.008	-0.009	31.842	0.002	0.002	0.000	0.000	0.000	0.000
147	B	148	SER	0	-0.043	-0.022	35.985	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	ALA	0	0.046	0.022	35.948	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	THR	0	-0.047	-0.034	35.869	0.002	0.002	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.863	0.923	29.726	0.006	0.006	0.000	0.000	0.000	0.000
151	B	152	ALA	0	0.023	0.017	31.486	0.003	0.003	0.000	0.000	0.000	0.000
152	B	153	GLY	0	0.005	0.000	32.945	0.005	0.005	0.000	0.000	0.000	0.000
153	B	154	VAL	0	-0.008	-0.007	28.905	0.005	0.005	0.000	0.000	0.000	0.000
154	B	155	ILE	0	0.020	0.023	27.757	0.007	0.007	0.000	0.000	0.000	0.000
155	B	156	GLY	0	0.010	0.012	29.181	0.008	0.008	0.000	0.000	0.000	0.000
156	B	157	MET	0	-0.028	0.000	30.629	0.005	0.005	0.000	0.000	0.000	0.000
157	B	158	MET	0	-0.002	0.005	25.433	0.006	0.006	0.000	0.000	0.000	0.000
158	B	159	LYS	1	0.830	0.905	25.786	-0.067	-0.067	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.063	-0.029	28.276	0.005	0.005	0.000	0.000	0.000	0.000
160	B	161	LEU	0	0.032	0.006	26.941	0.005	0.005	0.000	0.000	0.000	0.000
161	B	162	ALA	0	0.010	0.016	24.618	0.007	0.007	0.000	0.000	0.000	0.000
162	B	163	ARG	1	0.894	0.942	25.818	-0.078	-0.078	0.000	0.000	0.000	0.000
163	B	164	GLU	-1	-0.932	-0.955	28.501	0.066	0.066	0.000	0.000	0.000	0.000
164	B	165	GLY	0	0.000	-0.002	25.496	0.002	0.002	0.000	0.000	0.000	0.000
165	B	166	ALA	0	0.045	0.024	23.955	0.011	0.011	0.000	0.000	0.000	0.000
166	B	167	ARG	1	0.865	0.935	24.689	-0.078	-0.078	0.000	0.000	0.000	0.000
167	B	168	TYR	0	-0.041	-0.018	25.206	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	169	GLY	0	0.035	0.020	21.088	0.004	0.004	0.000	0.000	0.000	0.000
169	B	170	VAL	0	-0.042	-0.002	20.164	0.017	0.017	0.000	0.000	0.000	0.000
170	B	171	ARG	1	0.789	0.886	14.478	-0.281	-0.281	0.000	0.000	0.000	0.000
171	B	172	ALA	0	0.012	0.004	21.206	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	173	ASN	0	-0.008	-0.011	18.916	0.007	0.007	0.000	0.000	0.000	0.000
173	B	174	ALA	0	0.028	0.009	22.146	-0.013	-0.013	0.000	0.000	0.000	0.000
174	B	175	VAL	0	0.037	0.034	19.749	0.008	0.008	0.000	0.000	0.000	0.000
175	B	176	ALA	0	-0.003	-0.006	22.485	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	177	PRO	0	0.021	0.007	24.479	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.006	-0.008	25.803	0.007	0.007	0.000	0.000	0.000	0.000
178	B	179	PHE	0	-0.017	-0.004	28.313	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ILE	0	0.009	0.026	25.002	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	181	ASP	-1	-0.776	-0.840	28.321	-0.060	-0.060	0.000	0.000	0.000	0.000
181	B	182	THR	0	-0.012	-0.029	28.418	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.805	-0.923	30.685	-0.066	-0.066	0.000	0.000	0.000	0.000
183	B	184	MET	0	0.016	0.027	33.664	0.003	0.003	0.000	0.000	0.000	0.000
184	B	185	THR	0	-0.020	-0.056	31.599	0.002	0.002	0.000	0.000	0.000	0.000
185	B	186	LEU	0	-0.017	-0.006	31.815	0.001	0.001	0.000	0.000	0.000	0.000
186	B	187	ALA	0	0.015	0.025	35.564	0.001	0.001	0.000	0.000	0.000	0.000
187	B	188	ILE	0	-0.072	-0.018	36.235	0.004	0.004	0.000	0.000	0.000	0.000
188	B	189	ARG	1	0.855	0.883	39.671	0.023	0.023	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.776	-0.898	38.455	-0.043	-0.043	0.000	0.000	0.000	0.000
190	B	191	ASP	-1	-0.815	-0.875	40.532	-0.025	-0.025	0.000	0.000	0.000	0.000
191	B	192	ILE	0	-0.017	-0.010	39.464	0.001	0.001	0.000	0.000	0.000	0.000
192	B	193	ARG	1	0.830	0.906	33.194	0.050	0.050	0.000	0.000	0.000	0.000
193	B	194	GLU	-1	-0.773	-0.863	36.601	-0.034	-0.034	0.000	0.000	0.000	0.000
194	B	195	LYS	1	0.828	0.907	38.471	0.016	0.016	0.000	0.000	0.000	0.000
195	B	196	ILE	0	-0.020	-0.015	34.050	0.002	0.002	0.000	0.000	0.000	0.000
196	B	197	THR	0	0.003	-0.011	32.967	0.000	0.000	0.000	0.000	0.000	0.000
197	B	198	LYS	1	0.833	0.894	34.476	0.026	0.026	0.000	0.000	0.000	0.000
198	B	199	GLU	-1	-0.844	-0.878	35.455	-0.010	-0.010	0.000	0.000	0.000	0.000
199	B	200	ILE	0	-0.027	-0.003	29.330	0.003	0.003	0.000	0.000	0.000	0.000
200	B	201	PRO	0	-0.006	0.003	29.585	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	202	PHE	0	-0.034	-0.019	22.664	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	203	ARG	1	0.833	0.919	28.423	0.021	0.021	0.000	0.000	0.000	0.000
203	B	204	ARG	1	0.785	0.865	22.424	0.086	0.086	0.000	0.000	0.000	0.000
204	B	205	PHE	0	0.023	0.015	29.024	0.005	0.005	0.000	0.000	0.000	0.000
205	B	206	GLY	0	0.020	0.005	25.110	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	207	LYS	1	0.858	0.899	23.015	0.088	0.088	0.000	0.000	0.000	0.000
207	B	208	PRO	0	0.049	0.010	22.883	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	209	GLU	-1	-0.788	-0.890	17.128	-0.255	-0.255	0.000	0.000	0.000	0.000
209	B	210	GLU	-1	-0.769	-0.840	18.189	-0.108	-0.108	0.000	0.000	0.000	0.000
210	B	211	ILE	0	-0.023	-0.014	18.499	0.013	0.013	0.000	0.000	0.000	0.000
211	B	212	ALA	0	0.033	0.027	18.111	0.016	0.016	0.000	0.000	0.000	0.000
212	B	213	TRP	0	0.037	0.001	9.714	0.008	0.008	0.000	0.000	0.000	0.000
213	B	214	ALA	0	-0.034	-0.010	14.081	0.027	0.027	0.000	0.000	0.000	0.000
214	B	215	VAL	0	0.013	-0.007	16.187	0.038	0.038	0.000	0.000	0.000	0.000
215	B	216	ALA	0	0.041	0.023	12.771	0.035	0.035	0.000	0.000	0.000	0.000
216	B	217	PHE	0	-0.001	-0.002	10.603	0.050	0.050	0.000	0.000	0.000	0.000
217	B	218	LEU	0	-0.030	0.004	12.488	0.093	0.093	0.000	0.000	0.000	0.000
218	B	219	LEU	0	0.028	0.020	15.016	0.035	0.035	0.000	0.000	0.000	0.000
219	B	220	SER	0	0.037	0.037	9.151	0.127	0.127	0.000	0.000	0.000	0.000
220	B	221	PRO	0	-0.037	-0.002	10.885	0.045	0.045	0.000	0.000	0.000	0.000
221	B	222	VAL	0	-0.015	-0.009	6.023	0.004	0.004	0.000	0.000	0.000	0.000
222	B	223	ALA	0	0.005	-0.007	7.282	0.033	0.033	0.000	0.000	0.000	0.000
223	B	224	SER	0	0.001	-0.023	8.731	-0.124	-0.124	0.000	0.000	0.000	0.000
224	B	225	SER	0	-0.002	0.012	12.009	-0.117	-0.117	0.000	0.000	0.000	0.000
225	B	226	TYR	0	0.010	0.004	13.879	-0.067	-0.067	0.000	0.000	0.000	0.000
226	B	227	VAL	0	-0.036	-0.006	15.230	-0.046	-0.046	0.000	0.000	0.000	0.000
227	B	228	THR	0	0.045	0.018	17.690	-0.012	-0.012	0.000	0.000	0.000	0.000
228	B	229	GLY	0	0.050	0.027	20.939	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	230	GLU	-1	-0.857	-0.929	20.640	0.083	0.083	0.000	0.000	0.000	0.000
230	B	231	VAL	0	-0.035	-0.029	22.610	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	232	LEU	0	0.008	0.014	16.625	0.000	0.000	0.000	0.000	0.000	0.000
232	B	233	ARG	1	0.804	0.866	20.913	-0.039	-0.039	0.000	0.000	0.000	0.000
233	B	234	VAL	0	-0.007	0.000	19.850	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	235	ASN	0	0.000	-0.020	22.561	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	236	GLY	0	0.063	0.033	24.448	0.000	0.000	0.000	0.000	0.000	0.000
236	B	237	ALA	0	0.023	0.000	25.872	0.001	0.001	0.000	0.000	0.000	0.000
237	B	238	HIS	0	-0.048	-0.039	27.536	0.002	0.002	0.000	0.000	0.000	0.000
238	B	239	HIS	0	-0.004	-0.022	29.062	0.000	0.000	0.000	0.000	0.000	0.000
239	B	240	THR	0	0.049	0.054	27.749	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)