FMO DATABASE

FMODB ID: JQJ19

Calculation Name: 4Y7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q58584

Base Structure: X-ray

Registration Date: 2023-09-24

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2573369.572816
FMO2-HF: Nuclear repulsion	2475818.615177
FMO2-HF: Total energy	-97550.957639
FMO2-MP2: Total energy	-97834.291174

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.
-16.536	-16.378	13.394	-7.705	-5.847	-0.063

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 : 0.004 / q_NPA : -0.012

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	SER	0	-0.007	-0.014	3.285	-1.095	2.142	-0.012	-1.726	-1.499	0.002
4	A	6	GLU	-1	-0.701	-0.831	1.829	-17.506	-20.585	13.406	-5.979	-4.348	-0.065
5	A	7	PHE	0	-0.015	0.003	5.541	1.024	1.024	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.963	0.975	7.538	1.569	1.569	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.920	-0.970	8.175	-1.452	-1.452	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.026	0.019	9.530	0.280	0.280	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.040	-0.028	11.342	0.234	0.234	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.041	-0.018	13.106	0.166	0.166	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.907	-0.939	14.144	-0.565	-0.565	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.081	-0.068	14.216	0.114	0.114	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.905	0.958	17.216	0.421	0.421	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.033	0.026	15.850	0.048	0.048	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.003	0.004	14.748	0.042	0.042	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.013	-0.001	18.088	0.034	0.034	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.024	0.017	20.647	0.032	0.032	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.029	0.007	18.165	0.030	0.030	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.000	-0.009	20.228	0.032	0.032	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.022	0.014	22.427	0.029	0.029	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.004	0.001	22.279	0.023	0.023	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.029	-0.006	19.955	0.023	0.023	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.009	0.004	23.927	0.024	0.024	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.041	0.045	27.425	0.017	0.017	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.001	0.005	23.961	0.015	0.015	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.000	0.002	26.594	0.014	0.014	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.045	-0.040	28.405	0.014	0.014	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.001	-0.012	31.374	0.012	0.012	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.009	0.003	29.967	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.039	-0.010	31.965	0.009	0.009	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.020	-0.017	33.639	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.857	0.929	35.305	0.068	0.068	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.043	-0.011	34.570	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.002	-0.005	36.675	0.005	0.005	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.021	-0.005	39.441	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.797	-0.901	39.072	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.062	-0.047	37.605	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.041	-0.010	41.224	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.032	-0.010	43.836	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	MET	0	0.030	0.032	44.945	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.011	-0.008	45.430	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.045	-0.011	48.383	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.025	-0.007	48.346	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.044	-0.025	50.424	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.015	0.011	52.464	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.032	-0.014	54.497	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.022	0.002	51.221	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.019	-0.008	53.169	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.009	-0.007	50.928	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.032	0.032	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.010	0.015	47.627	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	TRP	0	0.008	-0.019	42.014	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.896	-0.941	41.559	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.047	-0.041	45.727	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.047	-0.003	48.157	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.014	-0.011	50.788	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.021	-0.013	53.178	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.925	-0.956	55.931	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.038	-0.027	57.959	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.016	0.007	60.603	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.028	-0.016	59.352	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.030	-0.002	55.340	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.043	0.019	52.826	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.009	-0.007	51.791	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.059	0.033	48.039	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	TRP	0	-0.041	-0.028	48.579	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.017	0.017	49.234	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.094	0.048	44.054	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.047	-0.018	44.615	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.019	-0.008	46.187	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.058	0.010	44.601	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.824	-0.904	39.298	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.040	-0.008	42.787	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.003	-0.013	44.965	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.007	-0.016	37.665	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.007	-0.007	40.790	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.007	-0.005	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.001	0.003	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.010	0.005	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.014	0.013	39.653	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.004	-0.014	41.914	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.015	0.003	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.005	-0.006	36.583	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.005	0.002	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.028	-0.015	41.972	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.027	-0.009	35.786	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.030	0.016	39.203	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.864	0.921	40.072	0.076	0.076	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.942	0.961	40.449	0.087	0.087	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.092	0.051	36.400	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.024	-0.005	39.472	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.039	-0.028	42.554	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.950	-0.964	37.082	-0.118	-0.118	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.914	-0.952	37.922	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.834	0.917	41.596	0.089	0.089	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.014	-0.002	43.802	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.818	-0.888	46.204	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	100	LYN	0	0.048	0.051	41.888	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.053	-0.030	46.080	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.824	0.904	47.125	0.076	0.076	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.841	0.914	40.162	0.105	0.105	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.023	0.022	46.196	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.024	-0.005	44.965	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.035	-0.032	45.765	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.040	0.024	43.543	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.757	-0.836	46.146	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.013	-0.002	46.575	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.013	0.005	46.349	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	PHE	0	-0.023	-0.002	48.970	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.038	-0.009	50.923	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.826	0.876	53.433	0.047	0.047	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.022	0.019	56.304	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.794	-0.865	53.448	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.034	-0.013	54.525	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.027	0.018	51.136	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.031	-0.044	53.160	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.044	-0.013	55.059	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.027	0.015	53.990	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.001	-0.012	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.793	0.891	54.008	0.043	0.043	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.847	0.919	57.531	0.044	0.044	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.019	0.003	52.090	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.791	0.885	51.868	0.060	0.060	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.870	-0.929	56.247	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.007	0.000	58.923	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.048	-0.027	55.437	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.066	0.038	55.403	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.010	-0.003	53.274	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.036	0.009	50.748	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.835	0.899	45.025	0.083	0.083	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.020	0.000	47.319	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.007	0.007	40.633	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.818	0.889	44.527	0.063	0.063	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.856	0.913	36.192	0.113	0.113	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.033	-0.031	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.035	-0.007	40.958	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.021	0.010	42.035	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.033	0.003	44.808	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.013	-0.008	45.889	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.826	0.881	43.463	0.069	0.069	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.836	-0.913	41.514	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.026	0.006	41.893	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.022	0.019	41.748	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.019	0.013	36.332	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.006	0.008	38.374	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.018	-0.015	40.148	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.819	0.883	35.303	0.134	0.134	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.824	0.887	31.792	0.151	0.151	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.004	0.002	37.268	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.001	0.015	40.120	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.827	-0.881	35.203	-0.140	-0.140	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.825	-0.891	32.310	-0.160	-0.160	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.872	-0.923	34.830	-0.119	-0.119	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.004	0.006	37.778	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	CYS	0	-0.088	-0.036	39.364	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.791	-0.899	42.953	-0.088	-0.088	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.011	-0.004	45.607	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.019	-0.005	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.038	0.007	47.231	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.026	0.004	47.867	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.022	-0.008	49.279	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.031	-0.002	50.383	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.020	0.005	52.283	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.004	0.005	53.857	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.067	0.028	54.775	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.898	0.936	56.702	0.039	0.039	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.004	0.010	57.203	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.769	-0.886	57.673	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.836	0.890	53.406	0.041	0.041	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.824	-0.901	52.975	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.782	0.874	53.470	0.041	0.041	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.009	0.001	50.800	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.042	-0.025	49.323	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.016	0.009	49.401	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.022	0.017	51.110	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.833	-0.899	45.153	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.010	-0.002	46.345	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.031	-0.036	47.015	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.007	-0.002	46.472	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.028	0.008	43.938	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.001	-0.014	43.924	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.014	0.009	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.006	-0.007	42.128	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.004	-0.002	41.195	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.030	0.023	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.017	-0.006	44.018	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	MET	0	-0.055	-0.021	35.973	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.046	-0.041	38.839	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.072	-0.028	40.964	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.851	0.934	40.761	0.108	0.108	0.000	0.000	0.000	0.000
191	A	193	HIS	0	0.017	0.004	45.697	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.021	-0.026	43.752	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.017	-0.009	48.206	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.824	-0.890	51.420	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.055	-0.020	52.268	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.036	0.015	49.176	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.016	-0.013	55.079	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	HIS	0	-0.014	-0.017	57.492	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.784	-0.877	58.028	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.815	-0.883	61.067	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.784	-0.857	60.786	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.017	0.014	64.429	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.785	0.873	66.347	0.035	0.035	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.801	-0.899	67.974	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.867	-0.935	63.458	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.916	0.962	65.210	0.028	0.028	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.874	-0.949	67.272	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.027	-0.009	60.469	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.783	-0.891	61.909	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.010	-0.006	63.004	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.003	-0.004	62.662	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.024	0.008	58.966	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.803	0.876	59.852	0.039	0.039	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.759	0.851	61.073	0.039	0.039	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.839	0.879	59.219	0.045	0.045	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.001	-0.002	56.848	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.819	-0.902	57.840	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.767	-0.855	60.299	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	221	HIS	0	0.019	-0.001	56.025	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.003	0.007	55.815	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.840	-0.900	56.876	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.037	-0.018	57.363	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.011	0.007	52.141	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.007	0.006	54.607	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.048	-0.070	56.599	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.017	-0.016	53.471	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.051	-0.007	49.789	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.010	-0.012	52.881	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.897	0.962	56.282	0.047	0.047	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.111	0.053	56.146	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.795	-0.875	58.902	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.060	-0.029	62.198	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.029	0.006	58.317	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.014	-0.012	61.321	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.788	0.869	63.492	0.042	0.042	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.010	0.012	65.079	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.018	0.021	64.072	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.022	-0.010	65.620	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.839	0.911	68.051	0.038	0.038	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.025	-0.011	68.274	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.031	0.017	65.310	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.878	0.958	65.978	0.038	0.038	0.000	0.000	0.000	0.000
243	A	245	GLN	0	0.010	0.002	61.132	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.051	0.027	64.723	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.071	-0.035	67.789	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.880	-0.930	71.388	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.813	-0.925	69.407	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.062	-0.039	71.222	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.016	0.007	72.841	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.024	0.001	74.331	0.000	0.000	0.000	0.000	0.000	0.000

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