FMO DATABASE

FMODB ID: MNVNZ

Calculation Name: 2OTP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N149

Base Structure: X-ray

Registration Date: 2023-09-21

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1834727.15491
FMO2-HF: Nuclear repulsion	1758633.634285
FMO2-HF: Total energy	-76093.520625
FMO2-MP2: Total energy	-76315.287516

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-3.914	0.825	2.003	-1.814	-4.929	-0.005

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.010

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	5	LYS	1	0.910	0.962	3.904	-0.956	0.080	-0.006	-0.424	-0.605	0.002
4	A	6	PRO	0	-0.027	-0.011	6.547	0.314	0.314	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.039	-0.012	8.862	0.130	0.130	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.027	-0.013	12.368	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	9	TRP	0	0.004	0.004	15.499	0.022	0.022	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.045	0.018	19.123	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.838	-0.912	21.819	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.008	0.000	23.798	0.007	0.007	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.066	0.038	25.899	0.010	0.010	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.036	-0.053	24.234	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.014	0.001	26.225	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.005	0.013	28.681	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.024	0.031	31.729	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.041	0.017	34.316	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.003	0.004	34.510	0.004	0.004	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.038	-0.023	32.494	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.024	-0.018	30.937	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.010	0.010	26.048	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.001	-0.015	21.971	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.016	0.037	19.382	0.004	0.004	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.805	0.874	17.065	0.137	0.137	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.027	0.008	12.115	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.011	0.008	12.190	0.032	0.032	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.060	0.012	8.066	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.035	0.003	4.546	0.104	0.205	-0.001	-0.006	-0.094	0.000
28	A	30	LEU	0	0.025	-0.007	6.773	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.031	0.008	3.965	-0.309	-0.025	0.002	-0.052	-0.234	0.000
30	A	32	ALA	0	-0.005	0.012	7.588	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.818	-0.883	8.848	-0.298	-0.298	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.883	-0.947	10.162	-0.374	-0.374	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.025	-0.021	10.465	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.036	0.028	12.161	0.062	0.062	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.026	-0.022	13.829	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.035	-0.029	16.708	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.896	0.965	17.748	0.163	0.163	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.842	-0.892	20.338	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	41	ASN	0	0.008	-0.024	23.571	0.006	0.006	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.928	0.962	20.737	0.133	0.133	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.014	0.022	20.400	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.012	0.000	19.804	0.016	0.016	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.085	0.019	17.311	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.023	0.017	19.295	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.032	0.008	14.875	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.907	0.972	16.864	0.267	0.267	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.780	0.851	13.553	0.340	0.340	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.086	-0.016	13.398	0.041	0.041	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.030	0.004	15.548	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.862	-0.931	14.172	-0.235	-0.235	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.037	-0.006	15.575	0.025	0.025	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.043	0.016	15.218	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.825	0.897	16.296	0.163	0.163	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.053	0.005	13.362	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.026	0.027	14.394	0.028	0.028	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.042	-0.024	15.959	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.034	-0.023	15.741	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.015	-0.012	21.239	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.028	0.011	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.012	-0.017	27.715	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.035	0.019	31.268	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.048	0.006	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.025	-0.023	30.839	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	TRP	0	0.037	-0.017	31.308	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.936	-0.952	29.629	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.004	0.032	26.634	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.014	0.024	26.468	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.050	0.021	25.154	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.853	0.932	16.750	0.169	0.169	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.032	-0.047	18.876	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.048	0.022	13.620	0.057	0.057	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.080	0.030	7.415	0.229	0.229	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.051	-0.031	3.351	-0.422	0.438	0.059	-0.292	-0.627	-0.002
74	A	77	TYR	0	-0.010	-0.007	6.291	-0.428	-0.428	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.011	-0.027	5.211	0.152	0.152	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.032	0.013	7.024	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.050	-0.018	7.236	0.100	0.100	0.000	0.000	0.000	0.000
78	A	81	HIS	0	0.003	0.014	2.372	-1.920	-0.903	1.805	-0.675	-2.148	-0.005
79	A	82	SER	0	-0.005	-0.012	4.410	0.167	0.303	-0.001	-0.016	-0.120	0.000
80	A	83	SER	0	-0.051	-0.026	2.815	-1.522	-0.646	0.142	-0.310	-0.708	0.000
81	A	84	GLU	-1	-0.903	-0.949	3.667	0.756	1.173	0.004	-0.037	-0.384	0.000
82	A	85	TYR	0	-0.033	-0.046	5.377	-0.008	0.004	-0.001	-0.002	-0.009	0.000
83	A	86	SER	0	-0.043	-0.015	8.983	0.034	0.034	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.804	-0.897	11.060	-0.165	-0.165	0.000	0.000	0.000	0.000
85	A	88	PRO	0	-0.065	-0.041	14.120	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.008	0.030	16.995	0.029	0.029	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.885	-0.950	19.623	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.039	0.010	23.228	0.005	0.005	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.013	-0.002	25.105	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.006	0.021	28.892	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.024	-0.038	31.884	0.006	0.006	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.033	-0.005	35.490	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.021	0.003	37.400	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.008	-0.006	36.943	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.008	-0.002	41.895	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.870	0.938	43.572	0.021	0.021	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.078	0.026	41.171	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.035	-0.009	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.022	0.020	42.736	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.007	-0.006	46.131	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.008	0.001	48.335	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.009	0.025	49.474	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.000	-0.016	50.525	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.003	-0.026	52.947	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.007	-0.008	50.719	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.009	0.021	50.889	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.033	0.019	48.714	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.015	0.004	51.765	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.008	-0.009	49.872	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.003	0.008	46.960	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.020	0.009	48.034	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.024	-0.023	46.445	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.001	-0.002	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.010	-0.006	46.017	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.016	0.004	42.503	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLN	0	0.032	0.026	44.131	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	CYS	0	-0.003	-0.001	42.464	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.005	0.006	44.511	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.014	-0.007	44.508	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.021	-0.011	46.596	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.016	-0.003	44.919	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.011	0.000	45.272	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	PHE	0	-0.008	-0.014	39.949	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.912	-0.955	37.637	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.005	0.010	35.731	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.046	-0.033	36.193	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.008	-0.001	32.285	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.017	0.004	35.396	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	CYS	0	-0.071	-0.068	31.241	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.926	0.958	35.969	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.835	-0.917	36.048	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.031	-0.020	35.875	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.979	-0.989	36.406	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.917	-0.958	34.474	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.929	-0.934	29.455	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	139	HIS	0	-0.027	-0.016	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.036	-0.013	32.745	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.028	0.043	30.554	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.025	-0.005	30.909	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	ASN	0	0.041	0.007	28.680	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.039	-0.028	30.679	0.005	0.005	0.000	0.000	0.000	0.000
142	A	146	HIS	0	0.040	0.032	28.091	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.004	-0.016	30.782	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	HIS	0	-0.037	-0.025	25.463	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.053	0.025	29.551	0.003	0.003	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.897	0.970	30.079	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.025	-0.004	29.558	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	TRP	0	0.001	0.001	30.709	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.017	0.003	31.434	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	TRP	0	0.014	0.010	26.037	0.005	0.005	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.019	0.008	31.381	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.011	-0.001	26.184	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.018	-0.003	28.160	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.041	0.031	25.595	0.007	0.007	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.028	-0.011	27.309	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.006	0.012	26.215	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.008	-0.011	26.128	0.004	0.004	0.000	0.000	0.000	0.000
158	A	162	VAL	0	-0.032	-0.027	25.692	0.005	0.005	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.005	-0.016	28.243	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.048	-0.013	28.303	0.004	0.004	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.059	0.015	31.529	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.905	0.945	34.580	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.834	0.878	31.281	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.040	0.020	27.643	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.028	-0.028	29.131	0.005	0.005	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.012	0.006	29.073	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.879	0.948	30.854	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	172	CYS	0	0.004	-0.003	31.526	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.022	0.013	34.093	0.005	0.005	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.021	0.013	35.895	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.002	-0.007	37.772	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.759	-0.875	40.361	0.020	0.020	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.020	-0.017	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.087	-0.049	45.377	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.038	-0.017	46.381	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.008	0.011	45.058	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.014	-0.002	45.575	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.020	-0.003	46.606	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	TRP	0	-0.058	-0.036	41.173	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.012	-0.014	38.135	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.022	0.003	38.675	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.032	0.009	36.316	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	SER	0	0.007	-0.003	31.341	0.004	0.004	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.844	-0.939	29.632	0.085	0.085	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.114	-0.048	28.992	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.033	0.017	23.789	0.010	0.010	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.762	-0.846	26.063	0.050	0.050	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.039	-0.012	24.013	0.008	0.008	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.016	-0.007	19.703	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.014	0.001	22.090	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	195	PRO	0	-0.030	0.001	19.437	0.008	0.008	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.019	0.007	21.951	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)