FMO DATABASE

FMODB ID: YVMZ2

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	OptH
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	-2664261.69288
FMO2-HF: Nuclear repulsion	2579988.363883
FMO2-HF: Total energy	-84273.328997
FMO2-MP2: Total energy	-84523.976397

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.
-5.704	0.178	9.511	-5.278	-10.115	-0.03

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 : 0.031 / q_NPA : 0.009

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	0.043	-0.002	3.555	-1.186	0.963	0.007	-1.123	-1.032	0.006
4	A	5	ARG	1	0.963	0.965	5.875	0.711	0.711	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.787	-0.875	2.614	-3.514	-0.371	1.922	-2.407	-2.658	-0.024
6	A	7	ILE	0	-0.014	-0.006	2.568	-0.335	0.376	0.378	-0.249	-0.841	0.000
7	A	8	LEU	0	-0.020	-0.012	5.087	0.160	0.201	-0.001	-0.005	-0.035	0.000
8	A	9	GLN	0	-0.035	-0.009	7.669	0.065	0.065	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.028	-0.024	3.488	-0.142	0.279	0.004	-0.112	-0.314	0.000
10	A	11	GLY	0	0.012	-0.002	7.965	0.046	0.046	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.063	-0.040	10.388	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.888	-0.942	10.613	0.075	0.075	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.800	0.902	7.356	-0.114	-0.114	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.064	-0.030	13.766	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.056	0.047	16.162	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.017	-0.003	18.727	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.009	-0.025	20.977	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.830	-0.919	22.966	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.842	-0.915	18.859	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.063	-0.032	17.784	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.020	0.003	19.926	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.074	0.030	22.244	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.840	0.925	15.312	0.016	0.016	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.045	-0.015	19.153	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.759	-0.868	21.048	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.018	0.002	22.956	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.064	-0.045	24.226	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.028	0.021	26.510	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.016	-0.006	25.974	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.003	0.008	29.865	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.020	-0.003	32.206	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.938	0.950	35.046	0.073	0.073	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.019	0.025	33.992	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.015	0.020	36.096	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.830	-0.956	38.149	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.890	-0.921	39.389	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.820	-0.910	35.378	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.007	-0.006	34.735	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.846	0.904	35.435	0.035	0.035	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.006	0.006	35.889	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.022	0.001	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.006	-0.015	32.035	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.936	0.961	33.766	0.035	0.035	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.875	-0.932	32.018	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.046	-0.029	29.560	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.001	-0.004	30.217	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.979	-0.976	32.610	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.103	-0.067	27.965	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.010	0.028	27.991	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.067	-0.040	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.888	0.972	21.241	0.023	0.023	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.095	-0.056	24.457	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.022	0.027	26.655	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.018	-0.023	24.227	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.003	-0.011	27.653	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.022	0.005	30.441	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.077	0.040	32.257	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.015	0.006	34.770	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.026	-0.037	34.993	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.006	0.011	32.990	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.039	0.014	35.146	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.870	0.947	38.673	0.029	0.029	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.004	0.012	35.177	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.013	0.000	37.358	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.053	0.039	38.364	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.054	-0.031	38.436	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.013	-0.011	34.848	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.912	-0.940	36.508	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.895	0.950	38.446	0.019	0.019	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.069	-0.050	36.740	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.025	0.040	35.611	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.045	-0.016	30.852	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.910	0.961	24.999	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.024	0.009	30.074	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.026	-0.005	24.767	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.064	0.032	28.505	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.073	-0.028	26.067	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.027	0.001	27.961	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.013	-0.023	28.648	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.029	0.024	24.296	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.023	-0.039	26.773	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.018	-0.018	26.756	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.068	0.045	28.433	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.052	-0.028	29.434	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.022	0.034	32.297	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.035	0.000	33.809	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.055	0.020	32.408	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.912	-0.956	34.839	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.019	0.004	36.701	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.718	0.835	29.074	0.030	0.030	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.016	-0.006	33.979	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.008	0.020	35.867	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.829	-0.909	32.903	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.016	-0.009	32.661	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.053	0.079	34.309	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.015	0.001	37.520	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.023	-0.014	32.914	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.060	-0.031	32.193	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.951	-0.972	35.753	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.061	-0.028	37.653	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.030	0.021	36.638	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.080	-0.027	31.710	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.038	0.008	30.153	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.830	-0.909	24.254	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.025	0.011	26.564	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.755	-0.880	22.593	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.023	-0.011	24.581	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.011	0.018	24.020	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.009	0.004	23.761	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.033	0.012	26.604	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.022	-0.029	21.854	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.001	0.002	25.304	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.007	0.005	27.034	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.007	0.008	25.723	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.010	-0.026	22.393	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.827	-0.912	24.455	0.030	0.030	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.006	0.003	27.661	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.038	0.019	23.381	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.012	0.008	25.766	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.898	0.962	26.881	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.774	-0.868	28.832	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.007	-0.004	24.446	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.007	-0.022	27.677	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.068	-0.019	29.492	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.020	0.002	27.548	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.007	0.019	26.368	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.920	0.964	29.310	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.010	0.010	32.713	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.057	0.037	29.781	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.950	0.971	27.654	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.117	-0.060	32.115	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.027	-0.075	33.995	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.058	-0.020	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.025	-0.008	29.907	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.045	-0.022	23.127	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.020	-0.012	24.263	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.767	0.882	20.005	0.030	0.030	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.015	-0.006	20.439	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.041	-0.017	19.321	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.034	0.000	16.316	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.850	-0.912	18.831	-0.122	-0.122	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.049	0.022	13.533	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.066	-0.041	15.033	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.014	0.006	16.079	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.019	-0.001	17.008	0.019	0.019	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.799	-0.876	14.926	-0.112	-0.112	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.785	-0.911	10.173	-0.224	-0.224	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.933	0.976	13.120	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.013	-0.024	16.017	0.025	0.025	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.018	0.012	12.098	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.032	0.015	13.941	0.016	0.016	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.015	0.000	15.306	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.008	-0.004	18.404	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.020	0.018	13.997	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.867	-0.939	17.150	0.128	0.128	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.093	-0.049	19.249	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.017	-0.007	19.509	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.948	0.976	19.042	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.860	0.929	21.143	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.006	0.006	24.379	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.051	-0.024	24.569	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.019	-0.004	22.013	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.827	-0.912	21.436	0.047	0.047	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.066	-0.035	16.822	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.026	0.037	15.450	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.813	0.894	15.809	0.081	0.081	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.006	0.022	13.334	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.042	-0.042	15.332	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.042	-0.004	18.531	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.081	-0.038	20.985	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.061	-0.038	21.945	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.026	0.007	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.043	0.061	18.916	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.879	0.922	18.415	0.196	0.196	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.065	0.021	14.677	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.006	-0.016	13.690	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.790	-0.874	11.520	-0.577	-0.577	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.061	0.004	7.027	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.038	0.032	6.809	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.029	-0.043	7.883	0.045	0.045	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.066	-0.032	7.869	0.079	0.079	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.041	0.020	2.446	-1.526	-2.109	7.201	-1.382	-5.235	-0.012
183	A	184	ARG	1	0.779	0.877	5.648	0.541	0.541	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.001	0.011	8.184	0.131	0.131	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.003	-0.008	6.776	0.094	0.094	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.079	-0.040	5.386	0.156	0.156	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.012	0.004	7.290	0.126	0.126	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.022	0.000	10.790	0.028	0.028	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.953	0.989	8.272	-0.191	-0.191	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.039	-0.004	9.831	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.022	-0.009	12.542	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.045	-0.028	14.871	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.073	-0.010	15.567	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.019	0.019	14.452	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.002	-0.013	10.701	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.748	0.866	13.713	0.066	0.066	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.027	0.017	12.470	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.012	-0.018	14.470	0.032	0.032	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.043	0.016	17.027	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.038	-0.026	17.668	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	202	ILE	0	0.020	0.050	14.988	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.898	0.955	18.683	0.184	0.184	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.022	0.020	18.630	0.024	0.024	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.088	0.041	18.325	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.018	-0.002	15.351	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.820	-0.906	13.987	-0.336	-0.336	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.016	-0.018	13.603	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.048	0.016	12.097	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.017	-0.006	9.193	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.002	0.007	8.776	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.040	0.018	9.539	0.017	0.017	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.024	0.017	8.016	0.084	0.084	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.082	-0.029	4.920	0.087	0.087	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.055	-0.044	5.641	0.065	0.065	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.007	0.002	7.814	0.048	0.048	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.865	-0.926	11.239	0.076	0.076	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.043	-0.030	14.190	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.010	0.008	15.170	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.001	0.004	17.276	0.017	0.017	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.032	-0.043	19.470	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.014	-0.005	21.949	0.012	0.012	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.087	-0.043	24.006	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.070	0.046	23.752	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.105	0.061	24.746	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.934	0.957	25.676	0.099	0.099	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.006	0.006	19.797	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.025	0.014	21.837	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.833	-0.951	23.756	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.059	-0.015	22.145	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.046	-0.030	17.285	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.863	0.957	21.296	0.073	0.073	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.020	-0.029	24.308	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.013	0.006	20.687	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.009	0.016	23.734	-0.001	-0.001	0.000	0.000	0.000	0.000

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