FMO DATABASE

FMODB ID: PKRR3

Calculation Name: 3BF7-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BF7

Chain ID: A

ChEMBL ID:

UniProt ID: P75736

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	255
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3453538.842813
FMO2-HF: Nuclear repulsion	3354184.738212
FMO2-HF: Total energy	-99354.104601
FMO2-MP2: Total energy	-99647.781218

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-253.538	-253.164	48.597	-21.321	-27.649	-0.232

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.686 / q_NPA : 0.837

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	3	LEU	0	-0.011	0.006	2.196	-5.245	-3.755	5.331	-2.470	-4.350	-0.028
4	A	4	ASN	0	-0.040	-0.022	4.458	3.334	3.506	-0.001	-0.025	-0.147	0.000
5	A	5	ILE	0	-0.014	-0.016	7.500	0.271	0.271	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.928	0.972	10.479	18.711	18.711	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.011	0.003	14.240	-0.099	-0.099	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.038	-0.017	16.044	0.751	0.751	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.013	-0.012	19.818	-0.548	-0.548	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.002	0.011	22.275	0.307	0.307	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.060	-0.033	24.916	0.540	0.540	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.022	-0.006	28.140	0.642	0.642	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.007	-0.014	25.730	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.002	-0.002	28.244	0.400	0.400	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.049	-0.026	27.022	0.293	0.293	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.009	0.030	24.851	0.162	0.162	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.050	-0.056	19.961	-0.278	-0.278	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.027	-0.008	17.223	0.301	0.301	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.030	0.010	18.300	-0.314	-0.314	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	0.005	11.673	-0.227	-0.227	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.043	-0.024	14.863	0.640	0.640	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.023	0.007	10.055	-1.244	-1.244	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.010	0.006	9.519	0.175	0.175	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.045	0.023	12.108	-0.985	-0.985	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.007	0.000	12.125	-0.640	-0.640	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.011	-0.014	12.254	1.065	1.065	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.033	-0.010	12.860	0.799	0.799	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.029	-0.005	11.083	-0.810	-0.810	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.025	0.004	10.927	1.134	1.134	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.904	-0.942	12.816	-15.047	-15.047	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.094	-0.035	15.431	0.755	0.755	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.060	0.025	15.587	0.698	0.698	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.049	0.020	18.217	0.204	0.204	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.071	-0.049	19.779	0.397	0.397	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.012	0.006	20.199	0.435	0.435	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.050	0.022	19.198	0.255	0.255	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.919	0.959	21.328	12.612	12.612	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.845	-0.904	24.390	-10.662	-10.662	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.042	0.000	22.061	0.237	0.237	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.006	0.014	22.889	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.055	-0.036	24.353	0.353	0.353	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.772	-0.878	27.082	-11.200	-11.200	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.004	0.006	22.428	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.040	0.029	19.556	0.540	0.540	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.011	-0.006	17.809	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.010	0.002	12.012	-0.202	-0.202	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.055	-0.028	13.833	0.302	0.302	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.052	0.022	8.332	-0.476	-0.476	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.765	-0.869	7.134	-21.188	-21.188	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.025	0.011	5.823	-4.077	-4.077	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.878	0.898	2.014	58.703	58.096	6.527	-2.002	-3.918	0.002
52	A	52	ASN	0	-0.008	-0.032	3.000	5.523	4.588	0.025	1.275	-0.365	-0.001
53	A	53	HIS	0	0.027	0.022	5.733	5.085	5.085	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.036	0.010	7.078	-1.609	-1.609	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.046	-0.035	8.773	0.663	0.663	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.006	-0.012	3.460	-1.941	-1.687	0.012	-0.061	-0.205	0.000
57	A	57	PRO	0	0.019	0.011	1.991	4.316	1.819	7.264	-1.303	-3.464	0.002
58	A	58	ARG	1	0.807	0.902	3.286	24.743	25.405	0.167	-0.201	-0.629	-0.004
59	A	59	GLU	-1	-0.921	-0.968	2.497	-44.204	-43.188	0.486	-0.304	-1.197	-0.004
60	A	60	PRO	0	0.039	0.013	5.002	1.255	1.280	-0.001	-0.001	-0.022	0.000
61	A	61	VAL	0	0.004	0.027	7.264	1.722	1.722	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.028	-0.005	6.755	-4.945	-4.945	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.062	0.030	8.969	1.253	1.253	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.043	-0.032	9.231	-3.075	-3.075	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.065	0.043	9.479	-1.847	-1.847	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	0.005	5.935	-3.379	-3.379	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.024	-0.013	4.684	-8.207	-8.047	-0.001	-0.006	-0.153	0.000
68	A	68	ALA	0	0.018	0.019	6.374	-1.896	-1.896	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.027	-0.004	3.168	6.622	6.906	0.007	-0.082	-0.209	-0.001
70	A	70	ASP	-1	-0.726	-0.836	1.743	-111.986	-115.284	19.984	-9.234	-7.452	-0.101
71	A	71	LEU	0	-0.046	-0.006	3.291	4.934	4.933	0.026	0.110	-0.135	-0.001
72	A	72	VAL	0	0.035	0.025	6.122	3.490	3.490	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.773	-0.888	1.859	-107.941	-104.377	8.772	-7.008	-5.328	-0.096
74	A	74	THR	0	-0.088	-0.067	4.837	5.506	5.591	-0.001	-0.009	-0.075	0.000
75	A	75	LEU	0	-0.020	-0.005	7.089	4.117	4.117	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.793	-0.888	7.869	-28.828	-28.828	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.118	-0.063	7.316	2.579	2.579	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.069	-0.031	9.275	2.491	2.491	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.040	-0.011	12.134	2.477	2.477	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.009	0.009	13.183	1.713	1.713	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.868	-0.929	13.517	-19.412	-19.412	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.947	0.976	15.176	14.290	14.290	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.028	-0.010	14.681	0.593	0.593	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.036	0.031	16.630	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.008	0.001	11.208	-0.866	-0.866	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.009	0.002	16.431	1.089	1.089	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.019	0.014	15.462	-0.994	-0.994	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.024	-0.020	15.569	0.580	0.580	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.031	-0.030	15.420	-0.813	-0.813	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.004	0.022	9.581	-0.217	-0.217	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.083	0.032	11.803	-1.306	-1.306	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.009	-0.011	12.825	-0.630	-0.630	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.822	0.908	14.770	16.475	16.475	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.003	-0.003	9.838	-0.415	-0.415	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.005	0.000	11.631	-0.970	-0.970	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.027	-0.002	13.512	0.707	0.707	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.020	0.025	11.936	0.546	0.546	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.013	-0.002	9.437	-0.624	-0.624	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.064	-0.043	12.174	0.510	0.510	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.002	0.000	14.917	0.824	0.824	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.070	-0.021	7.847	0.298	0.298	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.005	-0.012	11.006	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.031	0.017	12.901	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.903	-0.941	16.216	-16.214	-16.214	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.715	0.831	10.459	25.513	25.513	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.024	14.348	-0.533	-0.533	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.898	-0.906	16.391	-13.339	-13.339	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.738	0.821	19.912	12.273	12.273	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.017	-0.004	17.491	-0.947	-0.947	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.037	-0.018	19.427	0.923	0.923	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.021	0.014	19.258	-0.964	-0.964	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.016	-0.024	19.654	0.851	0.851	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.750	-0.845	20.299	-12.527	-12.527	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.070	-0.030	18.048	-0.247	-0.247	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.062	0.039	21.331	0.244	0.244	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.002	0.011	19.930	-0.476	-0.476	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.038	0.015	20.912	0.436	0.436	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.855	-0.927	20.995	-14.524	-14.524	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.054	-0.071	20.438	0.346	0.346	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.868	0.945	23.022	12.971	12.971	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.021	0.018	23.420	0.516	0.516	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.872	0.925	20.025	12.308	12.308	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.918	0.952	21.423	13.009	13.009	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.058	0.057	18.868	0.089	0.089	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.782	-0.868	21.336	-12.102	-12.102	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.889	-0.943	23.358	-10.008	-10.008	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.024	-0.005	19.287	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.034	-0.025	15.655	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.006	0.014	20.571	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.027	0.013	23.232	0.155	0.155	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.028	-0.020	17.032	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.034	-0.026	20.870	0.296	0.296	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.057	0.035	22.121	0.182	0.182	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.063	-0.035	22.413	0.246	0.246	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.052	-0.022	20.190	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.937	-0.955	22.521	-10.835	-10.835	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.104	-0.043	25.726	0.418	0.418	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.867	-0.935	26.903	-9.355	-9.355	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.125	-0.066	25.831	0.087	0.087	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.101	0.036	25.046	-0.615	-0.615	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.030	-0.016	24.543	-0.325	-0.325	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.962	0.964	19.443	12.795	12.795	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.027	-0.004	25.189	0.079	0.079	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.048	0.022	28.105	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.079	0.049	23.927	0.124	0.124	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.005	-0.015	26.037	0.029	0.029	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.067	-0.028	27.362	0.144	0.144	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.046	0.031	27.243	0.208	0.208	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.011	0.002	21.420	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.817	0.902	26.890	9.264	9.264	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.076	-0.023	30.025	0.163	0.163	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.036	-0.011	27.072	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.017	-0.008	23.667	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.043	0.009	28.331	0.116	0.116	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.894	-0.937	27.200	-9.458	-9.458	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.758	-0.877	27.024	-9.925	-9.925	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.010	-0.010	26.343	-0.249	-0.249	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.013	0.003	21.898	-0.472	-0.472	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.015	0.017	22.138	-0.544	-0.544	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.034	-0.038	22.777	-0.654	-0.654	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.068	-0.023	15.882	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.025	0.007	17.729	-0.634	-0.634	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.041	0.020	18.150	-0.501	-0.501	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.851	0.944	17.830	12.423	12.423	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.044	-0.025	14.305	-0.644	-0.644	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.005	0.026	15.929	-0.407	-0.407	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.104	-0.075	17.117	0.427	0.427	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.912	-0.952	18.718	-13.532	-13.532	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.039	0.021	21.092	0.033	0.033	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.923	-0.937	16.672	-13.934	-13.934	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.044	-0.033	15.058	-0.300	-0.300	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.942	0.964	11.673	16.417	16.417	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.014	-0.002	9.823	-1.755	-1.755	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.026	-0.018	7.689	2.595	2.595	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.058	0.018	10.537	-0.367	-0.367	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.044	0.015	13.194	0.111	0.111	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.018	0.023	8.303	0.294	0.294	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.035	-0.017	9.299	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	179	TRP	0	-0.005	-0.004	12.346	0.560	0.560	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.903	-0.948	13.786	-17.302	-17.302	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.024	-0.023	10.622	-1.148	-1.148	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.006	-0.029	13.851	0.033	0.033	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.008	-0.025	15.839	0.070	0.070	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.038	0.024	13.691	0.513	0.513	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.047	-0.001	11.481	-0.597	-0.597	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.049	-0.008	14.340	0.154	0.154	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.062	0.029	17.443	0.790	0.790	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.117	-0.083	15.155	-0.922	-0.922	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.926	-0.940	16.024	-16.510	-16.510	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.918	0.951	17.862	12.588	12.588	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.000	0.010	16.499	-0.508	-0.508	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.009	-0.020	18.709	0.804	0.804	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.013	21.046	-0.382	-0.382	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.031	0.018	19.112	-0.101	-0.101	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.945	-0.986	22.214	-11.502	-11.502	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.013	-0.013	22.209	0.519	0.519	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.016	-0.003	24.878	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.041	0.051	22.679	-0.527	-0.527	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.053	-0.014	23.637	0.607	0.607	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.019	0.009	22.123	-0.602	-0.602	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.006	-0.007	24.320	0.561	0.561	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.017	0.001	24.974	-0.350	-0.350	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.025	0.026	26.721	0.277	0.277	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.014	-0.029	28.159	0.079	0.079	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.090	-0.043	30.697	0.255	0.255	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.008	-0.039	25.345	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.010	0.006	26.829	0.078	0.078	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.033	-0.020	20.181	-0.355	-0.355	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.002	0.017	24.529	-0.384	-0.384	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.041	-0.040	26.932	0.166	0.166	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.849	-0.951	30.092	-9.440	-9.440	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.054	0.069	29.668	0.262	0.262	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.028	-0.019	26.617	-0.139	-0.139	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.947	0.982	27.855	9.075	9.075	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.882	-0.934	29.530	-9.727	-9.727	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.905	-0.962	25.489	-11.809	-11.809	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.075	-0.030	24.623	-0.508	-0.508	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.010	-0.018	25.462	-0.286	-0.286	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.017	0.004	26.790	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.001	-0.001	21.134	-0.885	-0.885	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.004	-0.002	18.688	-0.484	-0.484	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.063	0.044	24.638	0.427	0.427	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.036	-0.019	27.069	0.555	0.555	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.002	0.009	26.089	-0.123	-0.123	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.926	0.968	27.337	11.115	11.115	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.016	0.006	27.945	-0.398	-0.398	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.048	-0.025	29.087	0.310	0.310	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.016	0.006	29.471	-0.266	-0.266	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.010	0.004	28.556	0.333	0.333	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.011	-0.011	31.282	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.027	-0.016	33.570	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.003	0.012	28.486	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.055	0.026	27.691	0.020	0.020	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.828	0.886	19.088	13.392	13.392	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.003	0.014	18.344	-0.262	-0.262	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.065	0.023	22.783	0.278	0.278	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.021	-0.018	19.075	0.791	0.791	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.031	-0.022	22.787	0.149	0.149	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.884	-0.926	24.555	-9.938	-9.938	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.903	0.953	27.646	9.711	9.711	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.042	0.024	26.045	-0.128	-0.128	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.796	-0.898	27.380	-9.592	-9.592	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.031	-0.019	30.528	0.023	0.023	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.003	0.006	24.072	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.023	0.010	25.134	-0.253	-0.253	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.858	0.938	27.853	9.188	9.188	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.034	-0.008	28.363	0.099	0.099	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.020	-0.003	23.261	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.800	0.879	26.960	11.102	11.102	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.930	0.985	29.199	9.458	9.458	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.054	-0.045	23.201	0.049	0.049	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.004	-0.015	23.466	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.013	-0.001	27.335	-0.184	-0.184	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.949	-0.930	29.100	-10.691	-10.691	0.000	0.000	0.000	0.000
255	A	255	HIS	-1	-0.891	-0.914	31.351	-8.864	-8.864	0.000	0.000	0.000	0.000

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