FMO DATABASE

FMODB ID: PJ439

Calculation Name: 3ZPR-A-Xray44

Preferred Name:

Target Type:

Ligand Name: cholesterol hemisuccinate

ligand 3-letter code: Y01

PDB ID: 3ZPR

Chain ID: A

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandCharge	3WC=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-3978060.224865
FMO2-HF: Nuclear repulsion	3863567.668089
FMO2-HF: Total energy	-114492.556776
FMO2-MP2: Total energy	-114819.1374

3D Structure

Snapshot

Ligand structure

3WC

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.
-205.654	-178.661	63.422	-30.212	-60.207	0.230

Interactive mode: IFIE and PIEDA for fragment #284(A:500:3WC)

Summations of interaction energy for fragment #284(A:500:3WC)

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.
-205.654	-178.661	63.422	-30.212	-60.207	-0.23

Interaction energy analysis for fragmet #284(A:500:3WC)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.771 / q_NPA : 0.888

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].
1	A	32	GLY	0	0.007	0.002	31.657	-0.012	-0.012	0.000	0.000	0.000	0.000
2	A	33	ALA	0	0.037	-0.005	27.332	-0.222	-0.222	0.000	0.000	0.000	0.000
3	A	34	GLU	-1	-0.870	-0.941	26.721	-11.797	-11.797	0.000	0.000	0.000	0.000
4	A	35	LEU	0	-0.003	0.000	27.507	-0.214	-0.214	0.000	0.000	0.000	0.000
5	A	36	LEU	0	-0.005	0.000	24.927	-0.175	-0.175	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.003	0.013	23.026	-0.695	-0.695	0.000	0.000	0.000	0.000
7	A	38	GLN	0	0.072	0.030	22.995	-0.356	-0.356	0.000	0.000	0.000	0.000
8	A	39	GLN	0	-0.060	-0.029	24.864	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	40	TRP	0	-0.012	-0.008	14.768	-0.155	-0.155	0.000	0.000	0.000	0.000
10	A	41	GLU	-1	-0.891	-0.942	19.550	-15.283	-15.283	0.000	0.000	0.000	0.000
11	A	42	ALA	0	-0.029	0.013	20.152	-0.553	-0.553	0.000	0.000	0.000	0.000
12	A	43	GLY	0	-0.005	-0.008	21.559	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	44	MET	0	0.001	-0.004	13.507	-0.370	-0.370	0.000	0.000	0.000	0.000
14	A	45	SER	0	-0.005	-0.027	17.052	-0.991	-0.991	0.000	0.000	0.000	0.000
15	A	46	LEU	0	-0.024	-0.003	18.516	-0.204	-0.204	0.000	0.000	0.000	0.000
16	A	47	LEU	0	-0.007	0.013	15.707	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	48	MET	0	0.006	-0.005	11.064	-1.031	-1.031	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.009	0.008	15.228	-0.628	-0.628	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.034	-0.013	17.996	0.069	0.069	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.013	0.002	11.944	0.147	0.147	0.000	0.000	0.000	0.000
21	A	52	VAL	0	0.031	0.018	13.317	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	53	LEU	0	0.002	-0.002	15.141	0.329	0.329	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.045	-0.015	16.463	0.651	0.651	0.000	0.000	0.000	0.000
24	A	55	ILE	0	-0.016	0.003	10.856	0.636	0.636	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.022	0.007	15.151	0.400	0.400	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.004	0.004	17.509	0.697	0.697	0.000	0.000	0.000	0.000
27	A	58	GLY	0	0.029	0.006	18.966	0.610	0.610	0.000	0.000	0.000	0.000
28	A	59	ASN	0	-0.011	-0.043	14.648	0.986	0.986	0.000	0.000	0.000	0.000
29	A	60	VAL	0	0.034	0.024	18.543	0.498	0.498	0.000	0.000	0.000	0.000
30	A	61	LEU	0	-0.005	0.007	21.321	0.694	0.694	0.000	0.000	0.000	0.000
31	A	62	VAL	0	-0.037	-0.018	19.832	0.675	0.675	0.000	0.000	0.000	0.000
32	A	63	ILE	0	0.012	0.005	18.324	0.600	0.600	0.000	0.000	0.000	0.000
33	A	64	ALA	0	0.024	0.011	22.614	0.552	0.552	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.016	-0.008	25.665	0.562	0.562	0.000	0.000	0.000	0.000
35	A	66	ILE	0	-0.034	-0.026	22.821	0.599	0.599	0.000	0.000	0.000	0.000
36	A	67	GLY	0	-0.030	-0.011	26.560	0.344	0.344	0.000	0.000	0.000	0.000
37	A	68	SER	0	-0.033	-0.001	27.961	0.467	0.467	0.000	0.000	0.000	0.000
38	A	69	THR	0	-0.015	-0.014	30.559	0.486	0.486	0.000	0.000	0.000	0.000
39	A	70	GLN	0	0.068	0.023	31.517	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.924	0.963	33.354	8.423	8.423	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.006	0.009	27.630	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	73	GLN	0	0.040	0.054	28.093	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	74	THR	0	0.040	0.022	27.691	0.103	0.103	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.039	0.013	26.057	-0.294	-0.294	0.000	0.000	0.000	0.000
45	A	76	THR	0	0.008	0.001	22.800	-0.234	-0.234	0.000	0.000	0.000	0.000
46	A	77	ASN	0	-0.022	-0.038	22.445	-0.887	-0.887	0.000	0.000	0.000	0.000
47	A	78	LEU	0	-0.030	-0.003	22.965	-0.298	-0.298	0.000	0.000	0.000	0.000
48	A	79	PHE	0	-0.007	0.001	18.664	-0.468	-0.468	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.000	0.003	18.083	-0.800	-0.800	0.000	0.000	0.000	0.000
50	A	81	THR	0	-0.007	-0.012	18.431	-0.525	-0.525	0.000	0.000	0.000	0.000
51	A	82	SER	0	0.009	0.016	15.364	-0.545	-0.545	0.000	0.000	0.000	0.000
52	A	83	LEU	0	0.025	0.012	13.038	-0.791	-0.791	0.000	0.000	0.000	0.000
53	A	84	ALA	0	0.039	0.029	13.775	-1.132	-1.132	0.000	0.000	0.000	0.000
54	A	85	CYS	0	-0.082	-0.039	15.201	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.018	0.014	10.168	-0.620	-0.620	0.000	0.000	0.000	0.000
56	A	87	ASP	-1	-0.826	-0.897	10.373	-27.401	-27.401	0.000	0.000	0.000	0.000
57	A	88	LEU	0	-0.053	-0.030	11.837	-0.463	-0.463	0.000	0.000	0.000	0.000
58	A	89	VAL	0	-0.004	-0.006	9.859	0.062	0.062	0.000	0.000	0.000	0.000
59	A	90	VAL	0	0.065	0.021	6.798	-1.246	-1.246	0.000	0.000	0.000	0.000
60	A	91	GLY	0	-0.013	-0.010	9.494	-0.960	-0.960	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.029	-0.025	12.363	0.953	0.953	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.030	-0.013	11.123	1.019	1.019	0.000	0.000	0.000	0.000
63	A	94	VAL	0	0.002	0.018	4.883	0.043	0.043	0.000	0.000	0.000	0.000
64	A	95	VAL	0	0.039	0.012	7.758	-1.047	-1.047	0.000	0.000	0.000	0.000
65	A	96	PRO	0	0.001	0.003	8.973	0.532	0.532	0.000	0.000	0.000	0.000
66	A	97	PHE	0	0.010	0.015	9.402	1.416	1.416	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.066	0.052	7.601	0.463	0.463	0.000	0.000	0.000	0.000
68	A	99	ALA	0	-0.013	-0.015	8.466	1.222	1.222	0.000	0.000	0.000	0.000
69	A	100	THR	0	-0.094	-0.059	11.654	1.580	1.580	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.022	0.028	7.665	1.300	1.300	0.000	0.000	0.000	0.000
71	A	102	VAL	0	-0.019	-0.014	9.382	1.241	1.241	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.041	-0.032	12.033	1.469	1.469	0.000	0.000	0.000	0.000
73	A	104	ARG	1	0.976	0.974	15.338	16.602	16.602	0.000	0.000	0.000	0.000
74	A	105	GLY	0	-0.002	0.023	14.855	0.988	0.988	0.000	0.000	0.000	0.000
75	A	106	THR	0	-0.050	-0.024	14.190	0.407	0.407	0.000	0.000	0.000	0.000
76	A	107	TRP	0	-0.055	-0.033	9.426	-1.178	-1.178	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.003	-0.010	13.331	1.274	1.274	0.000	0.000	0.000	0.000
78	A	109	TRP	0	-0.026	-0.018	12.856	1.835	1.835	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.033	0.027	15.622	0.495	0.495	0.000	0.000	0.000	0.000
80	A	111	SER	0	0.067	0.023	13.732	-1.259	-1.259	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.050	0.029	13.163	-1.246	-1.246	0.000	0.000	0.000	0.000
82	A	113	LEU	0	0.032	0.003	12.662	-1.271	-1.271	0.000	0.000	0.000	0.000
83	A	199	CYS	0	-0.032	0.012	8.215	-2.896	-2.896	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.813	-0.906	8.205	-25.479	-25.479	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.046	-0.025	8.500	-2.030	-2.030	0.000	0.000	0.000	0.000
86	A	117	TRP	0	-0.052	-0.034	5.149	-3.232	-3.232	0.000	0.000	0.000	0.000
87	A	118	THR	0	0.035	0.006	3.204	-6.658	-6.168	0.031	-0.072	-0.449	0.000
88	A	119	SER	0	0.001	-0.005	4.018	-4.731	-4.494	0.001	-0.070	-0.169	0.000
89	A	120	LEU	0	-0.036	-0.019	6.728	-0.211	-0.211	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.750	-0.846	1.749	-131.752	-132.054	19.922	-10.189	-9.430	-0.134
91	A	122	VAL	0	0.012	0.001	2.507	-5.384	-2.549	4.116	-1.425	-5.527	-0.004
92	A	123	LEU	0	-0.025	0.000	3.666	3.156	3.475	0.004	0.060	-0.383	0.000
93	A	124	CYS	0	-0.034	-0.007	5.992	4.161	4.161	0.000	0.000	0.000	0.000
94	A	125	VAL	0	0.004	0.009	2.556	3.205	4.254	0.664	-0.292	-1.421	-0.001
95	A	126	THR	0	0.040	0.022	3.884	3.607	3.859	0.001	-0.030	-0.222	0.000
96	A	127	ALA	0	0.048	0.027	5.644	3.047	3.047	0.000	0.000	0.000	0.000
97	A	128	SER	0	-0.066	-0.031	8.602	3.328	3.328	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.005	-0.002	6.641	2.561	2.561	0.000	0.000	0.000	0.000
99	A	130	GLU	-1	-0.834	-0.930	8.812	-19.358	-19.358	0.000	0.000	0.000	0.000
100	A	131	THR	0	-0.015	-0.026	11.090	2.230	2.230	0.000	0.000	0.000	0.000
101	A	132	LEU	0	-0.057	-0.034	12.163	1.659	1.659	0.000	0.000	0.000	0.000
102	A	133	CYS	0	-0.017	0.002	12.930	1.566	1.566	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.025	0.015	14.942	1.159	1.159	0.000	0.000	0.000	0.000
104	A	135	ILE	0	-0.036	-0.004	16.940	1.034	1.034	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.004	-0.001	18.161	0.820	0.820	0.000	0.000	0.000	0.000
106	A	137	ILE	0	0.035	0.010	18.212	0.766	0.766	0.000	0.000	0.000	0.000
107	A	138	ASP	-1	-0.768	-0.870	21.181	-10.948	-10.948	0.000	0.000	0.000	0.000
108	A	139	ARG	1	0.839	0.913	22.909	11.766	11.766	0.000	0.000	0.000	0.000
109	A	140	TYR	0	0.059	0.031	23.851	0.439	0.439	0.000	0.000	0.000	0.000
110	A	141	LEU	0	0.012	-0.004	24.721	0.466	0.466	0.000	0.000	0.000	0.000
111	A	142	ALA	0	-0.065	-0.031	27.137	0.395	0.395	0.000	0.000	0.000	0.000
112	A	143	ILE	0	-0.056	-0.029	28.469	0.312	0.312	0.000	0.000	0.000	0.000
113	A	144	THR	0	-0.014	0.011	29.037	0.324	0.324	0.000	0.000	0.000	0.000
114	A	145	SER	0	-0.013	-0.012	31.115	0.415	0.415	0.000	0.000	0.000	0.000
115	A	146	PRO	0	0.081	0.041	32.460	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	147	PHE	0	0.006	0.007	33.584	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	148	ARG	1	0.971	0.980	32.414	8.138	8.138	0.000	0.000	0.000	0.000
118	A	149	TYR	0	-0.079	-0.070	26.161	0.057	0.057	0.000	0.000	0.000	0.000
119	A	150	GLN	0	-0.012	-0.012	31.114	-0.106	-0.106	0.000	0.000	0.000	0.000
120	A	151	SER	0	-0.026	0.007	33.573	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.026	-0.004	29.116	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	153	MET	0	-0.025	0.018	23.521	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	154	THR	0	0.075	0.030	29.033	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	155	ARG	1	0.937	0.927	27.704	9.842	9.842	0.000	0.000	0.000	0.000
125	A	156	ALA	0	-0.037	-0.013	26.795	-0.371	-0.371	0.000	0.000	0.000	0.000
126	A	157	ARG	1	0.928	0.945	25.997	9.097	9.097	0.000	0.000	0.000	0.000
127	A	158	ALA	0	0.045	0.027	23.414	-0.377	-0.377	0.000	0.000	0.000	0.000
128	A	159	LYS	1	1.005	0.986	21.961	10.263	10.263	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.027	0.030	21.687	-0.431	-0.431	0.000	0.000	0.000	0.000
130	A	161	ILE	0	-0.015	-0.005	18.799	-0.418	-0.418	0.000	0.000	0.000	0.000
131	A	162	ILE	0	0.014	0.001	17.218	-0.504	-0.504	0.000	0.000	0.000	0.000
132	A	163	CYS	0	-0.026	-0.015	16.631	-0.761	-0.761	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.022	-0.015	16.802	-0.370	-0.370	0.000	0.000	0.000	0.000
134	A	165	VAL	0	0.013	0.011	12.109	-0.305	-0.305	0.000	0.000	0.000	0.000
135	A	166	TRP	0	0.004	-0.007	11.755	-1.522	-1.522	0.000	0.000	0.000	0.000
136	A	167	ALA	0	-0.047	-0.003	12.721	-0.828	-0.828	0.000	0.000	0.000	0.000
137	A	168	ILE	0	0.000	-0.003	10.667	-0.215	-0.215	0.000	0.000	0.000	0.000
138	A	169	SER	0	0.057	0.018	8.451	-1.181	-1.181	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.013	-0.017	8.481	-1.767	-1.767	0.000	0.000	0.000	0.000
140	A	171	LEU	0	-0.056	-0.023	10.331	-0.520	-0.520	0.000	0.000	0.000	0.000
141	A	172	VAL	0	-0.026	-0.022	6.138	0.331	0.331	0.000	0.000	0.000	0.000
142	A	173	SER	0	-0.009	0.004	5.770	-3.143	-3.143	0.000	0.000	0.000	0.000
143	A	174	PHE	0	0.029	-0.006	6.775	-0.789	-0.789	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.005	0.025	10.176	0.314	0.314	0.000	0.000	0.000	0.000
145	A	176	PRO	0	0.025	0.000	7.700	0.742	0.742	0.000	0.000	0.000	0.000
146	A	177	ILE	0	0.006	0.001	5.504	0.242	0.242	0.000	0.000	0.000	0.000
147	A	178	MET	0	-0.036	-0.023	9.853	0.690	0.690	0.000	0.000	0.000	0.000
148	A	179	MET	0	-0.063	-0.018	12.844	1.390	1.390	0.000	0.000	0.000	0.000
149	A	180	HIS	0	-0.052	-0.041	11.684	1.182	1.182	0.000	0.000	0.000	0.000
150	A	181	TRP	0	0.015	0.002	10.018	0.068	0.068	0.000	0.000	0.000	0.000
151	A	182	TRP	0	-0.019	-0.006	5.979	-0.181	-0.181	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.920	0.989	7.335	18.911	18.911	0.000	0.000	0.000	0.000
153	A	184	ASP	-1	-0.888	-0.967	9.194	-17.234	-17.234	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.909	-0.958	10.989	-13.769	-13.769	0.000	0.000	0.000	0.000
155	A	186	ASP	-1	-0.904	-0.932	13.030	-15.267	-15.267	0.000	0.000	0.000	0.000
156	A	187	PRO	0	0.047	0.008	14.815	-0.423	-0.423	0.000	0.000	0.000	0.000
157	A	188	GLN	0	-0.008	0.002	14.060	0.069	0.069	0.000	0.000	0.000	0.000
158	A	189	ALA	0	-0.011	-0.004	11.327	-0.675	-0.675	0.000	0.000	0.000	0.000
159	A	190	LEU	0	-0.016	-0.011	12.792	-0.395	-0.395	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.903	0.953	15.886	14.945	14.945	0.000	0.000	0.000	0.000
161	A	198	CYS	0	-0.058	-0.015	11.658	-1.745	-1.745	0.000	0.000	0.000	0.000
162	A	193	TYR	0	-0.016	-0.020	9.036	0.188	0.188	0.000	0.000	0.000	0.000
163	A	194	GLN	0	-0.037	-0.020	14.642	0.382	0.382	0.000	0.000	0.000	0.000
164	A	195	ASP	-1	-0.903	-0.948	15.940	-16.504	-16.504	0.000	0.000	0.000	0.000
165	A	196	PRO	0	-0.020	-0.010	15.043	-1.109	-1.109	0.000	0.000	0.000	0.000
166	A	197	GLY	0	-0.015	0.005	14.865	-0.800	-0.800	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.828	-0.918	6.756	-32.899	-32.899	0.000	0.000	0.000	0.000
168	A	201	PHE	0	-0.053	-0.032	2.237	-3.240	0.523	3.352	-1.475	-5.641	0.000
169	A	202	VAL	0	0.028	0.011	4.333	-1.135	-0.952	-0.001	-0.026	-0.157	0.000
170	A	203	THR	0	-0.017	-0.010	3.479	-0.578	0.528	0.048	-0.415	-0.739	-0.002
171	A	204	ASN	0	-0.038	-0.002	5.618	0.637	0.637	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.987	0.965	5.687	15.381	15.381	0.000	0.000	0.000	0.000
173	A	206	ALA	0	0.024	0.025	6.724	-0.370	-0.370	0.000	0.000	0.000	0.000
174	A	207	TYR	0	0.034	0.013	3.234	-3.305	-1.378	0.436	-0.494	-1.869	0.004
175	A	208	ALA	0	0.034	0.021	2.068	-2.789	-2.179	2.730	-1.616	-1.724	-0.005
176	A	209	ILE	0	0.014	-0.005	2.703	-1.751	-1.378	0.559	0.358	-1.289	-0.013
177	A	210	ALA	0	-0.015	-0.003	5.325	-0.498	-0.388	-0.001	-0.007	-0.102	0.000
178	A	211	SER	0	0.036	0.010	2.125	-4.041	-2.763	4.590	-2.231	-3.637	-0.001
179	A	212	SER	0	0.015	0.015	2.638	-6.529	-3.324	0.905	-1.334	-2.776	-0.006
180	A	213	ILE	0	-0.038	-0.024	3.408	0.665	0.773	0.023	0.131	-0.264	0.000
181	A	214	ILE	0	-0.036	-0.019	6.214	0.896	0.896	0.000	0.000	0.000	0.000
182	A	215	SER	0	0.018	0.010	2.531	0.052	0.615	1.222	-0.580	-1.205	-0.003
183	A	216	PHE	0	-0.003	-0.008	3.704	0.334	0.656	0.003	-0.044	-0.282	0.000
184	A	217	TYR	0	-0.045	-0.048	5.322	2.312	2.374	-0.001	-0.002	-0.059	0.000
185	A	218	ILE	0	0.007	0.004	8.184	1.574	1.574	0.000	0.000	0.000	0.000
186	A	219	PRO	0	0.054	0.019	7.836	1.473	1.473	0.000	0.000	0.000	0.000
187	A	220	LEU	0	0.006	0.015	9.513	1.194	1.194	0.000	0.000	0.000	0.000
188	A	221	LEU	0	-0.010	-0.011	11.206	1.282	1.282	0.000	0.000	0.000	0.000
189	A	222	ILE	0	0.003	0.006	13.493	1.076	1.076	0.000	0.000	0.000	0.000
190	A	223	MET	0	0.002	0.005	13.827	0.796	0.796	0.000	0.000	0.000	0.000
191	A	224	ILE	0	0.005	0.001	14.624	0.863	0.863	0.000	0.000	0.000	0.000
192	A	225	PHE	0	-0.011	-0.003	17.251	0.972	0.972	0.000	0.000	0.000	0.000
193	A	226	VAL	0	-0.004	-0.016	18.886	0.699	0.699	0.000	0.000	0.000	0.000
194	A	227	ALA	0	0.019	0.011	19.317	0.535	0.535	0.000	0.000	0.000	0.000
195	A	228	LEU	0	-0.035	-0.017	21.064	0.583	0.583	0.000	0.000	0.000	0.000
196	A	229	ARG	1	0.909	0.959	23.309	10.921	10.921	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.046	0.030	23.546	0.425	0.425	0.000	0.000	0.000	0.000
198	A	231	TYR	0	-0.051	-0.015	25.349	0.444	0.444	0.000	0.000	0.000	0.000
199	A	232	ARG	1	0.933	0.954	27.126	9.936	9.936	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.864	-0.936	29.058	-8.833	-8.833	0.000	0.000	0.000	0.000
201	A	234	ALA	0	-0.029	-0.011	29.576	0.243	0.243	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.893	0.928	31.371	9.192	9.192	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.946	-0.960	33.440	-8.106	-8.106	0.000	0.000	0.000	0.000
204	A	237	GLN	0	-0.024	-0.004	33.421	0.091	0.091	0.000	0.000	0.000	0.000
205	A	238	NME	0	-0.053	-0.015	36.338	0.169	0.169	0.000	0.000	0.000	0.000
206	A	280	ACE	0	0.057	0.018	41.044	0.032	0.032	0.000	0.000	0.000	0.000
207	A	281	MET	0	-0.068	-0.052	37.991	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	282	LEU	0	0.137	0.082	35.467	-0.210	-0.210	0.000	0.000	0.000	0.000
209	A	283	MET	0	0.029	0.009	34.648	-0.305	-0.305	0.000	0.000	0.000	0.000
210	A	284	ARG	1	0.914	0.954	33.872	8.135	8.135	0.000	0.000	0.000	0.000
211	A	285	GLU	-1	-0.887	-0.937	31.715	-9.321	-9.321	0.000	0.000	0.000	0.000
212	A	286	HIS	0	0.075	0.043	30.030	-0.691	-0.691	0.000	0.000	0.000	0.000
213	A	287	LYS	1	0.881	0.956	29.294	9.747	9.747	0.000	0.000	0.000	0.000
214	A	288	ALA	0	-0.018	-0.021	27.566	-0.435	-0.435	0.000	0.000	0.000	0.000
215	A	289	LEU	0	0.080	0.042	25.372	-0.562	-0.562	0.000	0.000	0.000	0.000
216	A	290	LYS	1	0.966	0.983	24.448	10.460	10.460	0.000	0.000	0.000	0.000
217	A	291	THR	0	-0.038	-0.021	22.641	-0.320	-0.320	0.000	0.000	0.000	0.000
218	A	292	LEU	0	0.023	0.022	20.713	-0.576	-0.576	0.000	0.000	0.000	0.000
219	A	293	GLY	0	0.037	0.016	19.906	-0.670	-0.670	0.000	0.000	0.000	0.000
220	A	294	ILE	0	-0.053	-0.033	19.516	-0.344	-0.344	0.000	0.000	0.000	0.000
221	A	295	ILE	0	-0.001	0.000	16.739	-0.476	-0.476	0.000	0.000	0.000	0.000
222	A	296	MET	0	-0.007	0.008	15.457	-0.932	-0.932	0.000	0.000	0.000	0.000
223	A	297	GLY	0	-0.005	0.007	15.103	-0.893	-0.893	0.000	0.000	0.000	0.000
224	A	298	VAL	0	0.015	-0.003	13.821	-0.515	-0.515	0.000	0.000	0.000	0.000
225	A	299	PHE	0	0.050	0.034	7.859	-0.833	-0.833	0.000	0.000	0.000	0.000
226	A	300	THR	0	-0.010	-0.018	10.689	-1.882	-1.882	0.000	0.000	0.000	0.000
227	A	301	LEU	0	-0.056	-0.037	11.707	-0.901	-0.901	0.000	0.000	0.000	0.000
228	A	302	CYS	0	-0.058	-0.017	9.099	0.291	0.291	0.000	0.000	0.000	0.000
229	A	303	TRP	0	0.081	0.052	2.313	-5.603	-4.607	1.661	-0.535	-2.121	-0.005
230	A	304	LEU	0	-0.049	-0.016	7.577	-1.317	-1.317	0.000	0.000	0.000	0.000
231	A	305	PRO	0	0.000	0.007	9.713	0.032	0.032	0.000	0.000	0.000	0.000
232	A	306	PHE	0	0.075	0.035	2.559	-6.565	-2.517	2.303	-1.594	-4.757	-0.012
233	A	307	PHE	0	0.053	0.015	2.223	-3.354	-0.919	3.520	-1.090	-4.865	0.006
234	A	308	LEU	0	-0.045	0.000	7.201	2.049	2.049	0.000	0.000	0.000	0.000
235	A	309	VAL	0	0.032	0.011	8.870	1.425	1.425	0.000	0.000	0.000	0.000
236	A	310	ASN	0	-0.010	0.001	2.201	-2.513	-4.224	7.545	-1.820	-4.014	0.011
237	A	311	ILE	0	-0.021	-0.007	5.747	1.271	1.271	0.000	0.000	0.000	0.000
238	A	312	VAL	0	0.006	0.001	7.898	1.201	1.201	0.000	0.000	0.000	0.000
239	A	313	ASN	0	0.058	0.016	7.833	0.958	0.958	0.000	0.000	0.000	0.000
240	A	314	VAL	0	-0.092	-0.030	6.478	0.817	0.817	0.000	0.000	0.000	0.000
241	A	315	PHE	0	-0.066	-0.045	9.005	1.099	1.099	0.000	0.000	0.000	0.000
242	A	316	ASN	0	-0.024	-0.014	12.347	0.692	0.692	0.000	0.000	0.000	0.000
243	A	317	ARG	1	0.931	0.962	7.372	19.859	19.859	0.000	0.000	0.000	0.000
244	A	318	ASP	-1	-0.849	-0.915	12.922	-16.013	-16.013	0.000	0.000	0.000	0.000
245	A	319	LEU	0	-0.096	-0.036	15.962	0.207	0.207	0.000	0.000	0.000	0.000
246	A	320	VAL	0	-0.023	-0.019	12.932	0.288	0.288	0.000	0.000	0.000	0.000
247	A	321	PRO	0	0.005	0.008	14.233	-0.519	-0.519	0.000	0.000	0.000	0.000
248	A	322	ASP	-1	-0.835	-0.927	10.803	-26.276	-26.276	0.000	0.000	0.000	0.000
249	A	323	TRP	0	0.054	0.024	10.955	-2.381	-2.381	0.000	0.000	0.000	0.000
250	A	324	LEU	0	-0.024	-0.015	11.407	-1.142	-1.142	0.000	0.000	0.000	0.000
251	A	325	PHE	0	-0.001	0.006	4.773	-1.920	-1.732	-0.001	-0.005	-0.182	0.000
252	A	326	VAL	0	0.046	0.018	6.801	-5.034	-5.034	0.000	0.000	0.000	0.000
253	A	327	ALA	0	-0.042	-0.017	7.204	-3.036	-3.036	0.000	0.000	0.000	0.000
254	A	328	PHE	0	0.040	-0.003	7.607	-0.153	-0.153	0.000	0.000	0.000	0.000
255	A	329	ASN	0	0.014	0.031	2.020	-18.672	-18.880	9.338	-4.104	-5.026	-0.055
256	A	330	TRP	0	0.003	0.000	4.791	-2.808	-2.668	-0.001	-0.006	-0.134	0.000
257	A	331	LEU	0	-0.055	-0.014	7.281	2.816	2.816	0.000	0.000	0.000	0.000
258	A	332	GLY	0	0.038	0.007	4.992	2.596	2.596	0.000	0.000	0.000	0.000
259	A	333	TYR	0	-0.061	-0.067	2.283	5.403	8.018	0.453	-1.305	-1.763	-0.010
260	A	334	ALA	0	0.006	0.005	6.490	3.693	3.693	0.000	0.000	0.000	0.000
261	A	335	ASN	0	-0.012	-0.032	8.826	2.712	2.712	0.000	0.000	0.000	0.000
262	A	336	SER	0	0.022	-0.001	9.367	1.019	1.019	0.000	0.000	0.000	0.000
263	A	337	ALA	0	-0.029	-0.008	11.182	1.778	1.778	0.000	0.000	0.000	0.000
264	A	338	MET	0	-0.053	-0.012	12.427	1.933	1.933	0.000	0.000	0.000	0.000
265	A	339	ASN	0	0.054	0.017	14.580	1.439	1.439	0.000	0.000	0.000	0.000
266	A	340	PRO	0	0.039	0.022	16.654	1.194	1.194	0.000	0.000	0.000	0.000
267	A	341	ILE	0	0.033	0.028	18.093	1.074	1.074	0.000	0.000	0.000	0.000
268	A	342	ILE	0	0.006	0.008	17.386	1.055	1.055	0.000	0.000	0.000	0.000
269	A	343	TYR	0	0.030	0.006	18.861	0.679	0.679	0.000	0.000	0.000	0.000
270	A	344	CYS	0	-0.008	0.009	23.113	0.856	0.856	0.000	0.000	0.000	0.000
271	A	345	ARG	1	0.844	0.915	23.993	12.512	12.512	0.000	0.000	0.000	0.000
272	A	346	SER	0	-0.045	-0.019	26.915	0.634	0.634	0.000	0.000	0.000	0.000
273	A	347	PRO	0	-0.030	-0.042	28.724	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	348	ASP	-1	-0.903	-0.945	30.561	-9.467	-9.467	0.000	0.000	0.000	0.000
275	A	349	PHE	0	0.036	0.025	24.390	0.133	0.133	0.000	0.000	0.000	0.000
276	A	350	ARG	1	0.917	0.960	28.167	10.246	10.246	0.000	0.000	0.000	0.000
277	A	351	LYS	1	0.902	0.943	29.458	8.864	8.864	0.000	0.000	0.000	0.000
278	A	352	ALA	0	0.007	0.010	29.268	0.168	0.168	0.000	0.000	0.000	0.000
279	A	353	PHE	0	0.030	0.006	23.360	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	354	LYS	1	0.927	0.955	28.607	9.740	9.740	0.000	0.000	0.000	0.000
281	A	355	ARG	1	0.888	0.953	31.758	9.684	9.684	0.000	0.000	0.000	0.000
282	A	356	LEU	0	-0.070	-0.032	27.605	0.112	0.112	0.000	0.000	0.000	0.000
283	A	357	LEU	-1	-0.919	-0.932	26.713	-9.865	-9.865	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #284(A:500:3WC)