FMO DATABASE

FMODB ID: NN21Q

Calculation Name: 5NR1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NR1

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3016290.198991
FMO2-HF: Nuclear repulsion	2923642.921051
FMO2-HF: Total energy	-92647.27794
FMO2-MP2: Total energy	-92916.738136

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:VAL)

Summations of interaction energy for fragment #1(A:3: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.
-28.253	-17.541	6.073	-6.09	-10.695	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.022

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	ARG	1	0.752	0.832	2.415	0.694	4.829	2.153	-2.150	-4.138	-0.010
4	A	6	THR	0	0.002	0.005	4.517	0.473	0.531	-0.001	-0.020	-0.037	0.000
5	A	7	LEU	0	-0.020	-0.003	8.154	0.136	0.136	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.033	0.018	10.278	0.158	0.158	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.040	-0.047	13.609	0.044	0.044	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.078	0.021	16.092	0.036	0.036	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.027	0.009	19.619	0.003	0.003	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.020	0.010	20.640	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.742	-0.832	19.454	-0.368	-0.368	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.008	-0.002	20.428	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.029	0.013	18.289	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.015	-0.058	15.891	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.771	0.865	15.669	0.303	0.303	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.004	-0.016	16.629	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.006	0.005	10.714	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.793	0.864	12.166	0.530	0.530	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.018	0.005	13.819	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.009	-0.015	12.434	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.008	-0.003	7.072	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.037	0.022	10.433	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.802	-0.872	13.179	-0.354	-0.354	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.753	0.854	9.977	0.570	0.570	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.850	0.924	9.938	0.379	0.379	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.001	0.019	5.392	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.013	-0.017	6.253	0.137	0.137	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.026	-0.020	6.260	-0.691	-0.691	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.020	0.025	7.982	0.355	0.355	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.790	-0.879	10.117	-0.788	-0.788	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.010	-0.005	12.837	0.074	0.074	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.040	-0.029	15.080	0.069	0.069	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.020	0.010	17.725	0.039	0.039	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.810	0.875	19.868	0.262	0.262	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.021	-0.004	21.210	0.028	0.028	0.000	0.000	0.000	0.000
36	A	38	TRP	0	0.016	0.010	23.191	0.010	0.010	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.863	-0.901	26.616	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.041	-0.014	25.005	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.026	0.022	22.048	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.023	-0.011	22.643	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.934	-0.955	18.757	-0.316	-0.316	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.014	0.014	15.689	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.017	-0.002	18.538	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.104	-0.057	18.941	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.026	-0.001	13.358	0.008	0.008	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.006	-0.048	15.513	0.020	0.020	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.000	0.013	17.881	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.062	-0.046	20.038	0.015	0.015	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.005	0.001	21.468	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.030	-0.006	20.570	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.055	0.007	16.978	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.013	-0.016	13.498	0.030	0.030	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.003	-0.020	12.014	0.045	0.045	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.028	-0.001	5.925	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.002	0.001	7.362	0.157	0.157	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.758	-0.858	2.392	-5.796	-4.452	1.382	-0.951	-1.776	-0.009
57	A	59	THR	0	-0.008	-0.022	3.177	0.339	0.901	0.041	-0.164	-0.438	-0.001
58	A	60	LYS	1	0.985	0.986	2.316	-20.086	-16.034	2.495	-2.650	-3.897	0.001
59	A	61	HIS	0	-0.005	-0.007	4.132	-0.217	-0.077	0.001	-0.028	-0.113	0.000
60	A	62	GLN	0	0.008	0.002	7.635	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.913	0.976	8.073	-1.101	-1.101	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.048	0.024	6.799	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.016	-0.002	5.429	0.249	0.249	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.010	0.013	7.115	-0.327	-0.327	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.009	0.005	6.263	0.149	0.149	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.004	-0.006	10.500	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.758	-0.855	13.882	-0.234	-0.234	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.004	-0.020	14.301	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.920	0.956	14.731	0.120	0.120	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.010	0.017	12.884	0.041	0.041	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.009	-0.004	9.212	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.003	-0.008	9.934	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.792	-0.862	12.120	-0.189	-0.189	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.009	-0.007	4.383	0.438	0.494	-0.001	-0.005	-0.050	0.000
75	A	77	ILE	0	0.014	0.018	7.202	0.026	0.026	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.779	-0.897	8.611	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-1.003	-1.008	11.158	0.073	0.073	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.082	-0.051	5.519	0.015	0.015	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.804	-0.871	3.966	-2.187	-1.822	0.003	-0.122	-0.246	-0.001
80	A	82	THR	0	-0.017	-0.017	7.896	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.925	-0.934	10.947	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.026	0.019	11.925	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.009	0.002	14.295	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.010	-0.015	14.084	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.019	0.003	17.073	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.010	0.003	19.032	0.013	0.013	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.919	0.944	20.447	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.800	-0.887	22.330	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.019	-0.006	24.629	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.014	0.010	25.651	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.761	-0.858	24.332	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.821	0.911	16.052	0.060	0.060	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.009	0.010	22.649	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.741	-0.827	25.240	-0.107	-0.107	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.012	0.003	21.648	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.817	0.872	16.791	0.091	0.091	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.791	0.877	22.387	0.094	0.094	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.016	-0.019	25.198	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.030	0.017	18.482	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.009	0.011	22.589	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.037	-0.023	24.606	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.018	0.002	24.515	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.755	-0.851	20.343	-0.299	-0.299	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.867	0.935	24.065	0.138	0.138	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.814	0.908	27.375	0.112	0.112	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.019	-0.001	28.133	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.800	-0.901	26.528	-0.200	-0.200	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.046	-0.032	28.652	0.013	0.013	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.831	-0.878	31.586	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.029	-0.013	31.630	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.026	-0.029	26.609	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.019	0.010	30.700	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.057	-0.015	32.743	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.018	-0.028	33.235	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.014	0.007	27.290	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	HIS	0	0.007	-0.004	31.357	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.761	-0.880	33.079	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.785	0.886	34.065	0.168	0.168	0.000	0.000	0.000	0.000
119	A	121	MET	0	-0.019	0.007	26.328	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.854	-0.920	29.163	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.847	0.906	31.506	0.123	0.123	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.892	0.951	33.677	0.173	0.173	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.048	-0.019	27.802	0.004	0.004	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.022	0.003	30.927	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.876	0.937	33.796	0.145	0.145	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.001	0.013	35.885	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.006	0.011	38.739	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.018	-0.014	39.760	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.031	0.014	38.892	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.840	-0.904	40.675	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.005	-0.025	42.149	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.040	-0.007	44.688	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.050	0.022	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.030	0.007	37.761	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.852	0.919	40.145	0.086	0.086	0.000	0.000	0.000	0.000
136	A	138	GLN	0	0.033	0.029	38.804	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.060	0.021	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.817	0.883	36.925	0.122	0.122	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.888	-0.939	39.020	-0.098	-0.098	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.010	0.010	36.266	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.000	-0.001	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.902	0.950	35.754	0.109	0.109	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.009	0.003	38.192	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	HIS	0	-0.013	-0.017	31.976	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.030	-0.010	33.030	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.038	0.013	35.076	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.008	0.017	31.198	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.027	0.010	29.843	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.752	-0.849	32.897	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.067	-0.044	35.873	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.021	-0.005	30.709	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.015	-0.010	29.551	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.087	-0.048	33.574	0.006	0.006	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.093	-0.053	35.618	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.774	0.869	29.842	0.106	0.106	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.911	-0.946	29.623	-0.105	-0.105	0.000	0.000	0.000	0.000
157	A	159	TRP	0	-0.037	-0.030	25.897	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.019	0.011	25.885	0.015	0.015	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.004	0.002	24.543	0.014	0.014	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.013	-0.004	26.518	0.016	0.016	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.876	0.901	25.489	0.048	0.048	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.854	0.930	19.575	0.158	0.158	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.026	0.017	19.563	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.044	-0.046	19.840	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.071	0.013	14.436	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.006	0.013	18.592	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.763	-0.854	22.229	-0.200	-0.200	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.037	-0.002	16.127	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.038	0.023	20.421	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.005	0.009	21.533	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.001	-0.004	23.083	0.008	0.008	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.008	0.009	20.408	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.009	-0.011	22.502	0.012	0.012	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.004	-0.004	25.322	0.010	0.010	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.009	-0.005	24.044	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.011	0.011	24.417	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.030	0.006	26.935	0.014	0.014	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.818	-0.873	29.069	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.038	-0.029	26.990	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.008	-0.019	28.640	0.011	0.011	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.009	0.012	32.561	0.013	0.013	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.811	-0.886	34.133	-0.137	-0.137	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.004	0.006	31.600	0.008	0.008	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.033	0.004	35.065	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	TRP	0	0.023	-0.038	29.995	0.010	0.010	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.802	0.883	36.783	0.106	0.106	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.807	-0.876	39.974	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.020	-0.003	36.721	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.036	0.016	36.683	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.005	0.008	35.265	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.027	0.000	32.402	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.928	0.967	31.904	0.125	0.125	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.036	-0.032	32.563	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.086	-0.059	25.603	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.023	-0.039	26.199	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	198	MET	0	-0.010	0.006	27.885	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.915	0.968	27.416	0.140	0.140	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.028	-0.016	22.738	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.833	0.933	23.722	0.199	0.199	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.019	0.003	25.173	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.737	0.841	19.405	0.326	0.326	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.041	-0.039	18.086	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.042	-0.018	16.505	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.092	0.038	17.531	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.951	0.989	20.473	0.385	0.385	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.004	-0.009	16.365	0.026	0.026	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.037	0.026	17.559	0.019	0.019	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.053	0.006	20.678	0.034	0.034	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.026	0.017	21.859	0.029	0.029	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.794	-0.843	20.480	-0.474	-0.474	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.802	0.860	23.257	0.319	0.319	0.000	0.000	0.000	0.000
212	A	214	TRP	0	0.045	0.022	22.606	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.025	0.005	27.288	0.021	0.021	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.050	-0.022	30.334	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.033	-0.008	28.860	0.011	0.011	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.011	0.018	30.758	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.013	0.015	29.855	0.007	0.007	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.015	-0.011	32.062	0.011	0.011	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.021	-0.026	33.360	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	222	HIS	0	0.008	0.011	33.303	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.084	-0.050	24.200	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.822	-0.916	27.452	-0.270	-0.270	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.871	-0.911	29.072	-0.190	-0.190	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.037	-0.034	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.917	-0.960	31.165	-0.150	-0.150	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.040	-0.014	31.493	0.011	0.011	0.000	0.000	0.000	0.000

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