FMO DATABASE

FMODB ID: 2JMNR

Calculation Name: 4L69-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L69

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGX1

Base Structure: X-ray

Registration Date: 2023-06-22

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2739728.759944
FMO2-HF: Nuclear repulsion	2649558.515095
FMO2-HF: Total energy	-90170.244849
FMO2-MP2: Total energy	-90436.159208

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-4.082	-0.572	0.677	-1.454	-2.732	-0.005

Interaction energy analysis for fragmet #1(A:2:VAL)

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 : -0.017

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	4	MET	0	0.001	0.003	3.103	-2.561	-0.322	0.120	-1.082	-1.277	-0.003
4	A	5	LEU	0	-0.015	0.019	5.110	0.426	0.503	-0.001	-0.003	-0.072	0.000
5	A	6	PHE	0	-0.001	-0.011	7.653	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.034	-0.032	11.362	0.040	0.040	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.018	-0.021	14.430	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.861	-0.924	17.537	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.050	-0.037	20.640	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.028	0.008	15.061	0.007	0.007	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.039	0.031	18.374	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.804	-0.928	19.907	0.087	0.087	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.019	-0.032	19.521	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.029	0.027	19.928	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.033	-0.001	21.830	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.009	-0.016	19.988	0.021	0.021	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.001	0.006	17.037	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.024	-0.029	18.800	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.040	-0.005	14.292	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.787	-0.903	17.667	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.001	0.002	19.206	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.918	-0.941	20.092	-0.197	-0.197	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.820	-0.914	14.530	-0.313	-0.313	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.004	0.003	15.111	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.058	0.023	16.916	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.031	0.010	11.934	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.019	-0.001	12.397	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.015	-0.013	12.993	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.064	-0.036	15.690	0.032	0.032	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.058	-0.023	14.094	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.903	0.951	8.944	0.832	0.832	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.868	0.962	11.029	0.178	0.178	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.004	0.023	8.602	0.040	0.040	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.945	0.963	11.070	-0.279	-0.279	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.037	-0.024	12.583	0.052	0.052	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.004	0.004	14.034	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.851	-0.917	8.317	0.630	0.630	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.008	0.004	7.522	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.001	0.006	6.953	0.308	0.308	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.031	-0.030	6.390	0.203	0.203	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.026	0.021	8.822	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.053	0.002	11.935	0.047	0.047	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.758	-0.865	13.586	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.026	0.020	15.388	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.002	0.008	16.338	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.009	-0.005	17.238	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.851	0.920	16.760	0.026	0.026	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.019	0.000	10.488	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.043	0.013	12.757	0.031	0.031	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.849	0.939	5.234	-1.598	-1.598	0.000	0.000	0.000	0.000
51	A	52	CYS	0	0.010	-0.002	11.097	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.002	0.000	11.196	0.104	0.104	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.007	0.003	11.858	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.814	-0.893	14.510	0.227	0.227	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.055	-0.049	17.977	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.063	0.041	15.735	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.020	0.017	17.403	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.868	0.908	20.134	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.079	0.050	20.193	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.016	0.018	19.748	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.011	-0.005	13.313	0.025	0.025	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.951	0.977	17.914	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.017	-0.007	14.479	0.031	0.031	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.890	0.960	16.561	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.001	0.002	15.750	0.054	0.054	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.047	-0.013	13.158	0.022	0.022	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.941	0.962	11.075	-0.545	-0.545	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.852	0.922	15.388	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.029	-0.009	10.143	0.038	0.038	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.014	0.001	16.626	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.005	0.014	13.196	0.018	0.018	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.028	0.022	16.654	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.012	-0.012	18.617	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.043	0.019	17.381	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.902	0.968	20.349	0.023	0.023	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.116	0.078	23.596	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.039	-0.018	22.824	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.024	0.000	22.190	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.024	-0.006	22.954	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.002	-0.012	22.641	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.019	0.008	25.661	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.036	-0.030	26.326	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.001	0.004	29.352	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.026	-0.005	26.640	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.062	0.033	30.525	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.806	0.916	30.446	0.093	0.093	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.027	-0.021	29.344	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.837	-0.926	25.476	-0.180	-0.180	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.877	0.936	24.692	0.117	0.117	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.016	-0.025	25.309	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.818	-0.871	22.621	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.042	0.023	19.587	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.003	0.001	20.427	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.017	0.003	20.379	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.946	-0.965	15.972	-0.368	-0.368	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.036	0.012	16.395	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.002	0.005	17.081	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.054	-0.042	14.525	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.974	-0.980	12.131	-0.529	-0.529	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.053	-0.024	13.375	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.004	0.010	15.607	0.024	0.024	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.015	0.009	16.363	0.026	0.026	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.789	-0.884	18.509	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.033	-0.026	20.690	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.005	0.003	19.704	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.004	-0.007	25.094	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.013	0.013	28.861	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.012	-0.026	30.238	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.057	-0.033	33.566	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.053	0.023	36.308	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.016	-0.016	38.021	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.851	0.930	39.069	0.069	0.069	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.087	-0.022	35.541	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.015	-0.004	38.066	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.030	0.036	36.587	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.029	-0.022	37.985	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.015	-0.010	32.545	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.787	-0.887	39.332	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.061	0.009	38.279	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.030	0.025	36.660	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.943	0.971	34.908	0.073	0.073	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.005	0.002	33.955	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.786	-0.883	31.433	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	125	LYN	0	0.004	0.017	30.364	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.028	-0.016	29.263	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.016	0.023	27.797	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.814	0.866	26.088	0.082	0.082	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.823	0.892	22.458	0.188	0.188	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.026	0.000	23.292	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.881	0.927	21.798	0.087	0.087	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.015	0.001	20.259	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.016	-0.004	18.675	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.029	0.015	17.347	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.844	0.903	15.713	0.192	0.192	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.021	-0.022	14.041	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.072	0.039	12.480	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.012	0.009	11.865	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.872	0.939	9.516	0.566	0.566	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.015	-0.003	8.053	-0.108	-0.108	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.008	-0.014	6.982	-0.192	-0.192	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.861	0.929	2.916	-0.184	1.010	0.558	-0.369	-1.383	-0.002
142	A	143	ARG	1	0.814	0.904	7.479	0.356	0.356	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.018	0.007	11.107	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.782	0.895	13.123	0.070	0.070	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.042	0.024	15.520	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.022	0.017	16.923	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.008	-0.006	19.915	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.021	0.007	22.532	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.875	-0.908	25.271	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.016	0.010	29.079	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.071	-0.030	32.330	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.028	0.004	33.107	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.050	-0.002	35.985	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.043	-0.005	38.750	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.029	0.008	39.791	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.011	0.022	38.407	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.007	0.009	33.858	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.021	0.004	37.115	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.012	-0.001	39.929	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.896	0.945	30.833	0.063	0.063	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.028	-0.019	35.187	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.902	0.965	36.912	0.042	0.042	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.917	-0.951	37.468	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.845	-0.932	31.561	-0.060	-0.060	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.002	0.007	35.172	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.034	-0.014	37.360	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.062	-0.024	34.967	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.005	0.007	35.147	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.057	-0.032	31.666	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.006	-0.001	31.317	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.000	-0.005	31.085	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.007	-0.003	29.239	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.006	-0.010	31.294	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.032	-0.011	27.439	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.047	-0.056	32.066	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.808	-0.909	34.167	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.913	-0.961	36.730	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.037	-0.001	36.904	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.033	-0.039	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.854	-0.895	36.975	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.784	0.857	34.194	0.053	0.053	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.004	-0.004	27.549	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.031	-0.016	30.352	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.826	-0.888	31.843	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.036	0.022	31.865	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.018	0.014	33.175	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.000	-0.007	28.613	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.006	-0.003	29.032	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.045	-0.023	30.080	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.007	0.029	30.510	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.014	0.007	29.881	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.071	-0.050	27.963	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.047	0.025	26.611	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.040	-0.006	27.331	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.011	0.024	24.258	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.010	0.000	28.343	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.006	0.011	27.283	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.060	0.017	30.621	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.005	-0.008	32.032	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.798	-0.878	30.989	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.015	0.008	34.399	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.018	0.012	36.208	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.007	-0.008	34.569	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.042	-0.012	38.351	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.036	0.013	42.009	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.839	-0.933	44.174	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.758	-0.874	40.087	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.018	0.007	38.442	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.020	0.027	40.997	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.001	0.002	42.839	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.038	-0.032	36.694	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.047	-0.039	39.626	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.925	-0.954	41.372	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.056	-0.040	40.210	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.032	0.012	40.365	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.056	-0.023	35.886	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.013	0.004	35.971	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.001	0.009	35.508	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.006	-0.006	31.843	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.938	0.966	33.340	0.069	0.069	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.008	0.001	26.742	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.042	0.028	30.493	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.020	-0.030	31.811	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.101	-0.039	27.965	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.031	0.028	31.137	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.013	-0.003	29.434	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.906	0.947	27.419	0.134	0.134	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.003	-0.022	27.274	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.000	0.003	23.576	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.002	-0.008	22.293	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.013	0.014	23.506	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.081	0.030	23.322	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.023	0.015	19.204	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.005	-0.009	20.553	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.013	0.007	22.832	0.007	0.007	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.030	-0.010	19.088	0.010	0.010	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.014	0.014	19.657	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.031	-0.016	20.547	0.010	0.010	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.033	-0.003	23.759	0.009	0.009	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.017	0.009	20.266	0.009	0.009	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.011	-0.010	21.138	0.009	0.009	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.051	-0.017	23.130	0.010	0.010	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.018	-0.033	24.063	0.007	0.007	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.023	0.001	23.712	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.712	0.859	19.304	0.116	0.116	0.000	0.000	0.000	0.000
246	A	247	TRP	0	-0.055	-0.032	16.413	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.956	-0.953	19.046	-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:2:VAL)