FMO DATABASE

FMODB ID: 1N37Z

Calculation Name: 1N7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y948

Base Structure: X-ray

Registration Date: 2023-09-23

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2665312.097
FMO2-HF: Nuclear repulsion	2581037.249299
FMO2-HF: Total energy	-84274.847701
FMO2-MP2: Total energy	-84525.239394

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-4.76	0.769	5.408	-3.394	-7.543	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.006

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	ALA	0	0.037	-0.006	3.856	-0.840	0.659	0.000	-0.767	-0.732	0.003
4	A	5	ARG	1	0.981	0.980	6.287	0.320	0.320	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.786	-0.845	2.294	-0.772	0.691	1.268	-1.202	-1.528	-0.008
6	A	7	ILE	0	-0.009	0.006	2.592	-0.543	0.143	0.418	-0.232	-0.872	0.000
7	A	8	LEU	0	-0.015	-0.011	4.883	0.068	0.122	-0.001	-0.007	-0.047	0.000
8	A	9	GLN	0	-0.109	-0.056	7.118	0.047	0.047	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.041	0.016	2.955	-0.504	0.017	0.061	-0.128	-0.454	0.000
10	A	11	GLY	0	0.018	0.008	7.744	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.043	-0.027	10.268	0.033	0.033	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.865	-0.922	9.584	0.147	0.147	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.766	0.871	6.630	0.121	0.121	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.049	-0.030	13.582	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.050	0.039	16.173	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.053	-0.038	18.477	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.005	-0.017	20.528	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.813	-0.916	22.710	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.838	-0.878	18.523	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.058	-0.028	17.989	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.030	0.003	19.830	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.014	-0.010	21.317	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.848	0.923	14.710	0.124	0.124	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.054	-0.014	19.231	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.698	-0.812	21.004	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.059	0.025	22.831	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.057	-0.035	24.245	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.009	0.006	26.652	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.002	-0.003	26.286	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.006	0.007	30.169	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.019	-0.009	32.380	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.926	0.959	35.390	0.101	0.101	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.000	0.024	34.289	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.011	-0.021	36.408	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.792	-0.924	38.337	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.762	-0.840	39.633	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.841	-0.880	35.476	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.017	0.001	34.681	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.812	0.877	35.446	0.057	0.057	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.027	-0.008	35.952	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.008	0.007	28.863	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.005	-0.007	31.894	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.809	0.893	33.905	0.063	0.063	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.868	-0.944	31.213	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.066	-0.043	29.409	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.009	0.008	30.140	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.959	-0.981	32.400	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.097	-0.078	27.826	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.002	0.015	27.828	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.072	-0.037	24.686	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.753	0.856	20.715	0.115	0.115	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.099	-0.059	24.195	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.058	0.039	26.705	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.052	-0.034	24.284	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.023	0.011	27.761	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.038	0.004	30.495	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.069	0.048	32.400	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.014	0.004	34.890	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.033	-0.044	35.310	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.003	0.000	32.961	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.041	0.019	35.232	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.847	0.943	38.700	0.060	0.060	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.011	0.008	35.132	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.030	0.010	37.491	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.067	0.041	38.513	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.076	-0.042	38.571	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.017	-0.009	34.654	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.919	-0.950	36.361	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.899	0.949	38.235	0.039	0.039	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.043	-0.027	36.523	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.018	0.024	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.051	-0.013	31.004	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.876	0.934	24.861	0.075	0.075	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.034	0.021	29.731	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.041	-0.009	26.155	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.009	-0.009	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.061	-0.023	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.021	0.009	28.119	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.002	-0.007	28.692	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.023	0.014	25.114	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.023	-0.023	27.783	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.004	-0.020	27.453	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.084	0.045	28.380	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.043	-0.022	29.344	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.009	0.025	32.245	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.033	0.004	33.724	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.032	0.004	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.931	-0.960	34.979	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.023	0.006	36.735	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.779	0.887	30.137	0.085	0.085	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.008	0.000	34.299	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.018	0.019	36.125	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.847	-0.921	33.268	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.003	-0.016	32.684	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.001	0.008	34.353	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.023	-0.010	37.645	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.036	-0.019	32.510	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.054	-0.023	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.875	-0.925	35.901	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.063	-0.022	37.757	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.026	0.017	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.058	-0.020	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.037	0.006	30.107	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.780	-0.865	24.599	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.041	0.017	26.424	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.758	-0.867	22.632	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.016	0.002	24.563	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.027	-0.010	24.205	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.020	0.011	24.220	0.011	0.011	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.022	-0.003	26.886	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.033	-0.022	21.933	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.003	-0.001	25.408	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.035	-0.005	27.421	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.019	0.019	25.515	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.020	-0.010	22.604	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.772	-0.849	24.758	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.002	0.005	28.131	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.022	0.011	23.228	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.004	0.009	25.884	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.843	0.908	26.995	0.033	0.033	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.784	-0.887	29.250	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.014	0.000	24.422	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.018	-0.011	27.739	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.067	-0.019	29.721	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.021	-0.008	27.222	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.014	0.009	26.352	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.920	0.964	29.397	0.027	0.027	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.006	0.018	32.847	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.045	0.029	29.740	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.871	0.920	25.619	0.040	0.040	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.096	-0.046	31.692	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.000	-0.024	33.931	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.040	-0.015	31.713	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.031	-0.007	29.714	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.044	-0.022	23.125	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.016	-0.018	24.022	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.780	0.876	20.300	0.120	0.120	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.016	0.014	20.512	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.038	-0.024	19.495	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.042	0.010	16.557	0.016	0.016	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.749	-0.825	19.279	-0.235	-0.235	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.053	0.027	13.750	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.039	-0.028	15.327	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.032	-0.002	16.301	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.036	-0.013	17.029	0.041	0.041	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.763	-0.858	15.405	-0.213	-0.213	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.772	-0.872	10.975	-0.499	-0.499	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.935	0.979	13.404	0.096	0.096	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.047	-0.054	16.441	0.026	0.026	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.007	0.007	12.065	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.028	0.014	14.001	0.020	0.020	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.036	-0.022	15.517	0.025	0.025	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.011	0.011	18.741	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.012	0.020	14.335	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.799	-0.876	17.678	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.051	-0.051	19.384	0.014	0.014	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.010	-0.025	19.756	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.882	0.930	18.571	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.787	0.867	21.087	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.016	-0.001	24.455	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.020	0.000	24.528	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	-0.010	21.980	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.817	-0.888	21.364	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.039	-0.023	17.111	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.000	0.010	15.331	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.841	0.909	15.830	0.165	0.165	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.027	-0.016	13.794	0.019	0.019	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.019	-0.026	15.640	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.014	-0.040	19.036	0.010	0.010	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.029	-0.014	21.418	0.010	0.010	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.064	-0.025	22.405	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.033	0.005	24.563	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.020	0.017	19.192	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.774	0.865	18.761	0.268	0.268	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.081	0.046	15.028	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.020	0.005	13.790	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.768	-0.851	11.221	-0.854	-0.854	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.045	-0.006	6.537	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.019	0.023	6.943	-0.325	-0.325	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.049	-0.062	8.002	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.036	-0.013	8.239	0.089	0.089	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.046	0.030	2.646	-2.569	-1.338	3.663	-1.057	-3.837	-0.011
183	A	184	ARG	1	0.764	0.860	6.125	0.794	0.794	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.003	0.007	8.214	0.172	0.172	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.001	-0.009	6.856	0.122	0.122	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.065	-0.047	5.419	0.235	0.235	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.000	0.003	7.443	0.199	0.199	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.004	-0.015	10.965	0.068	0.068	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.840	0.895	9.114	0.228	0.228	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.027	-0.006	10.008	0.047	0.047	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.004	0.006	12.750	0.018	0.018	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.021	-0.006	14.957	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.066	-0.004	15.457	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.037	0.025	14.303	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.013	-0.013	10.681	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.764	0.867	13.749	0.174	0.174	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.066	0.037	12.924	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.007	-0.029	14.704	0.067	0.067	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.037	0.018	17.490	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.000	-0.014	18.091	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.026	0.004	14.727	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.885	0.943	18.560	0.236	0.236	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.018	-0.043	18.996	0.032	0.032	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.077	0.033	18.333	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.013	0.008	15.318	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.731	-0.840	13.683	-0.379	-0.379	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.008	0.004	13.356	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.022	0.019	11.935	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.023	-0.011	9.239	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.007	0.006	8.610	-0.148	-0.148	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.017	0.001	9.325	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.026	0.024	7.881	0.065	0.065	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.093	-0.046	4.835	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.041	0.016	5.125	-0.302	-0.227	-0.001	-0.001	-0.073	0.000
215	A	216	ALA	0	-0.053	-0.017	7.272	0.124	0.124	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.814	-0.891	10.965	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.015	-0.005	13.844	0.022	0.022	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.023	-0.003	15.493	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.021	0.015	17.577	0.027	0.027	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.035	-0.030	20.028	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.002	0.008	22.247	0.018	0.018	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.090	-0.069	24.150	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.056	0.045	23.892	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.105	0.066	24.696	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.931	0.961	25.843	0.129	0.129	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.025	-0.008	19.700	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.030	0.019	21.857	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.771	-0.872	23.846	-0.097	-0.097	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.051	-0.011	21.818	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.021	-0.022	17.017	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.827	0.919	21.192	0.104	0.104	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.016	-0.024	24.288	0.009	0.009	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.013	0.004	20.441	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.025	0.010	23.543	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)