FMO DATABASE

FMODB ID: 173ZZ

Calculation Name: 5IP1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IP1

Chain ID: C

ChEMBL ID:

UniProt ID: F4ZD19

Base Structure: X-ray

Registration Date: 2023-06-26

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3084116.155536
FMO2-HF: Nuclear repulsion	2982773.924478
FMO2-HF: Total energy	-101342.231058
FMO2-MP2: Total energy	-101635.211557

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2:SER)

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.
-1.976	2.634	0.517	-2.322	-2.804	-0.011

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.001

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	C	4	VAL	0	0.002	0.003	3.820	-0.389	1.104	-0.013	-0.784	-0.696	0.002
4	C	5	LYS	1	1.034	1.025	6.034	1.368	1.368	0.000	0.000	0.000	0.000
5	C	6	LEU	0	0.014	0.014	9.783	-0.186	-0.186	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.010	-0.010	11.968	0.145	0.145	0.000	0.000	0.000	0.000
7	C	8	LYS	1	1.017	0.996	13.320	0.521	0.521	0.000	0.000	0.000	0.000
8	C	9	GLU	-1	-0.893	-0.964	13.289	-0.870	-0.870	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.001	-0.014	9.030	-0.167	-0.167	0.000	0.000	0.000	0.000
10	C	11	ILE	0	-0.013	0.008	9.994	-0.153	-0.153	0.000	0.000	0.000	0.000
11	C	12	VAL	0	0.003	0.001	12.505	0.050	0.050	0.000	0.000	0.000	0.000
12	C	13	ALA	0	-0.007	0.030	9.072	0.087	0.087	0.000	0.000	0.000	0.000
13	C	14	LEU	0	-0.031	-0.019	8.252	-0.019	-0.019	0.000	0.000	0.000	0.000
14	C	15	LEU	0	-0.047	-0.019	9.954	0.144	0.144	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.072	-0.062	12.867	0.107	0.107	0.000	0.000	0.000	0.000
16	C	17	GLN	0	-0.053	-0.022	9.843	-0.074	-0.074	0.000	0.000	0.000	0.000
17	C	18	GLY	0	0.045	0.020	10.501	-0.015	-0.015	0.000	0.000	0.000	0.000
18	C	19	LYS	1	0.897	0.962	4.291	2.817	2.939	-0.001	-0.014	-0.107	0.000
19	C	20	ASP	-1	-0.850	-0.915	3.408	-0.765	-0.629	0.013	-0.104	-0.045	-0.001
20	C	21	LEU	0	-0.079	-0.050	2.754	-5.673	-3.239	0.515	-1.267	-1.682	-0.012
21	C	22	GLU	-1	-0.926	-0.957	3.712	1.119	1.616	0.004	-0.146	-0.355	0.000
22	C	23	PHE	0	-0.031	-0.033	5.288	-0.617	-0.689	-0.001	-0.007	0.081	0.000
23	C	24	GLU	-1	-0.986	-1.001	6.655	-0.114	-0.114	0.000	0.000	0.000	0.000
24	C	25	GLU	-1	-0.916	-0.948	8.353	-0.288	-0.288	0.000	0.000	0.000	0.000
25	C	26	ASN	0	-0.033	-0.018	9.949	0.051	0.051	0.000	0.000	0.000	0.000
26	C	27	GLN	0	0.067	0.027	13.443	0.113	0.113	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.064	-0.030	16.440	0.013	0.013	0.000	0.000	0.000	0.000
28	C	29	LEU	0	0.007	0.016	18.654	0.025	0.025	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.027	-0.018	20.292	0.017	0.017	0.000	0.000	0.000	0.000
30	C	31	ALA	0	-0.019	0.001	21.781	-0.019	-0.019	0.000	0.000	0.000	0.000
31	C	32	PHE	0	0.000	-0.013	25.409	0.004	0.004	0.000	0.000	0.000	0.000
32	C	33	ASN	0	0.071	0.031	26.698	0.020	0.020	0.000	0.000	0.000	0.000
33	C	34	PHE	0	0.016	-0.014	28.607	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.885	0.960	30.820	0.068	0.068	0.000	0.000	0.000	0.000
35	C	36	THR	0	0.030	0.016	27.917	0.004	0.004	0.000	0.000	0.000	0.000
36	C	37	PHE	0	0.031	0.003	30.908	0.003	0.003	0.000	0.000	0.000	0.000
37	C	38	CYS	0	-0.063	-0.027	32.889	0.005	0.005	0.000	0.000	0.000	0.000
38	C	39	LEU	0	0.026	0.006	32.520	0.005	0.005	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.924	-0.934	30.191	-0.166	-0.166	0.000	0.000	0.000	0.000
40	C	41	ASN	0	-0.070	-0.046	34.755	0.002	0.002	0.000	0.000	0.000	0.000
41	C	42	LEU	0	0.002	-0.011	38.035	0.005	0.005	0.000	0.000	0.000	0.000
42	C	43	ASP	-1	-0.836	-0.922	40.053	-0.077	-0.077	0.000	0.000	0.000	0.000
43	C	44	GLN	0	-0.049	-0.017	40.925	0.008	0.008	0.000	0.000	0.000	0.000
44	C	45	ILE	0	-0.040	-0.029	42.130	0.003	0.003	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.940	0.977	43.664	0.067	0.067	0.000	0.000	0.000	0.000
46	C	47	LYS	1	0.872	0.955	45.238	0.087	0.087	0.000	0.000	0.000	0.000
47	C	48	MET	0	-0.048	-0.014	48.557	0.001	0.001	0.000	0.000	0.000	0.000
48	C	49	SER	0	0.058	0.028	50.228	0.002	0.002	0.000	0.000	0.000	0.000
49	C	50	ILE	0	0.112	0.053	52.110	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	51	ILE	0	0.048	0.015	53.902	0.000	0.000	0.000	0.000	0.000	0.000
51	C	52	SER	0	0.003	-0.004	53.145	0.000	0.000	0.000	0.000	0.000	0.000
52	C	53	CYS	0	-0.011	0.014	49.765	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	54	LEU	0	0.048	0.031	51.145	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	55	THR	0	-0.021	-0.012	53.617	0.001	0.001	0.000	0.000	0.000	0.000
55	C	56	PHE	0	-0.009	-0.017	45.771	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	57	LEU	0	-0.011	-0.015	47.952	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	58	LYS	1	0.933	0.977	50.917	0.040	0.040	0.000	0.000	0.000	0.000
58	C	59	ASN	0	-0.040	-0.008	53.565	0.002	0.002	0.000	0.000	0.000	0.000
59	C	60	ARG	1	0.935	0.985	43.477	0.067	0.067	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.053	-0.001	49.129	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	62	SER	0	0.029	0.016	50.535	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	63	ILE	0	0.032	0.035	48.484	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	64	MET	0	-0.078	-0.019	43.191	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	65	LYS	1	0.965	0.972	47.351	0.063	0.063	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.041	0.021	49.318	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	67	ILE	0	-0.042	-0.020	44.111	-0.003	-0.003	0.000	0.000	0.000	0.000
67	C	68	LYS	1	0.823	0.904	42.408	0.087	0.087	0.000	0.000	0.000	0.000
68	C	69	GLN	0	-0.036	-0.005	45.547	0.000	0.000	0.000	0.000	0.000	0.000
69	C	70	SER	0	0.023	0.012	45.451	0.000	0.000	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.845	-0.921	40.769	-0.134	-0.134	0.000	0.000	0.000	0.000
71	C	72	PHE	0	-0.022	0.010	43.323	0.004	0.004	0.000	0.000	0.000	0.000
72	C	73	THR	0	0.048	0.010	43.096	-0.008	-0.008	0.000	0.000	0.000	0.000
73	C	74	PHE	0	-0.038	-0.021	42.549	0.006	0.006	0.000	0.000	0.000	0.000
74	C	75	GLY	0	0.023	0.014	43.874	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.970	0.969	39.671	0.108	0.108	0.000	0.000	0.000	0.000
76	C	77	ILE	0	0.013	0.020	38.789	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	78	THR	0	0.010	0.007	38.306	0.004	0.004	0.000	0.000	0.000	0.000
78	C	79	ILE	0	-0.096	-0.050	38.721	-0.006	-0.006	0.000	0.000	0.000	0.000
79	C	80	LYS	1	0.991	1.003	32.729	0.197	0.197	0.000	0.000	0.000	0.000
80	C	81	LYS	1	0.927	0.967	38.978	0.115	0.115	0.000	0.000	0.000	0.000
81	C	82	THR	0	-0.064	-0.056	34.623	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	83	SER	0	0.000	0.019	35.820	0.009	0.009	0.000	0.000	0.000	0.000
83	C	84	ASP	-1	-0.852	-0.912	31.282	-0.196	-0.196	0.000	0.000	0.000	0.000
84	C	85	ARG	1	0.917	0.942	24.308	0.293	0.293	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.056	-0.022	31.246	0.000	0.000	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.047	0.019	28.135	-0.010	-0.010	0.000	0.000	0.000	0.000
87	C	88	ALA	0	-0.019	-0.030	26.489	0.019	0.019	0.000	0.000	0.000	0.000
88	C	89	THR	0	0.078	0.039	28.516	0.005	0.005	0.000	0.000	0.000	0.000
89	C	90	ASP	-1	-0.843	-0.909	30.833	-0.189	-0.189	0.000	0.000	0.000	0.000
90	C	91	MET	0	-0.001	0.025	33.397	0.007	0.007	0.000	0.000	0.000	0.000
91	C	92	THR	0	0.037	0.007	35.161	0.003	0.003	0.000	0.000	0.000	0.000
92	C	93	PHE	0	0.093	0.019	37.998	0.004	0.004	0.000	0.000	0.000	0.000
93	C	94	ARG	1	0.955	0.970	38.026	0.091	0.091	0.000	0.000	0.000	0.000
94	C	95	ARG	1	0.893	0.978	30.632	0.166	0.166	0.000	0.000	0.000	0.000
95	C	96	LEU	0	0.083	0.043	38.295	0.003	0.003	0.000	0.000	0.000	0.000
96	C	97	ASP	-1	-0.860	-0.932	41.574	-0.064	-0.064	0.000	0.000	0.000	0.000
97	C	98	SER	0	0.002	-0.021	39.174	0.005	0.005	0.000	0.000	0.000	0.000
98	C	99	LEU	0	0.013	0.016	38.041	0.004	0.004	0.000	0.000	0.000	0.000
99	C	100	ILE	0	-0.010	0.003	41.502	0.005	0.005	0.000	0.000	0.000	0.000
100	C	101	ARG	1	0.781	0.863	43.938	0.062	0.062	0.000	0.000	0.000	0.000
101	C	102	VAL	0	0.014	0.001	39.974	0.004	0.004	0.000	0.000	0.000	0.000
102	C	103	ARG	1	0.863	0.914	43.378	0.060	0.060	0.000	0.000	0.000	0.000
103	C	104	LEU	0	-0.009	-0.017	45.707	0.003	0.003	0.000	0.000	0.000	0.000
104	C	105	VAL	0	0.037	0.020	45.105	0.003	0.003	0.000	0.000	0.000	0.000
105	C	106	GLU	-1	-0.871	-0.884	43.027	-0.052	-0.052	0.000	0.000	0.000	0.000
106	C	107	GLU	-1	-0.839	-0.920	47.283	-0.044	-0.044	0.000	0.000	0.000	0.000
107	C	108	THR	0	-0.124	-0.104	49.750	0.003	0.003	0.000	0.000	0.000	0.000
108	C	109	GLY	0	-0.008	0.004	51.138	0.003	0.003	0.000	0.000	0.000	0.000
109	C	110	ASN	0	0.005	0.007	51.998	0.002	0.002	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.057	0.007	54.892	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.869	-0.922	58.202	-0.026	-0.026	0.000	0.000	0.000	0.000
112	C	113	ASN	0	-0.013	-0.017	53.912	0.000	0.000	0.000	0.000	0.000	0.000
113	C	114	LEU	0	-0.022	0.003	54.232	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	115	ASN	0	0.070	0.028	56.356	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.036	-0.010	58.186	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	ILE	0	-0.044	-0.047	52.516	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	118	LYS	1	0.917	0.980	56.570	0.021	0.021	0.000	0.000	0.000	0.000
118	C	119	SER	0	-0.011	-0.016	58.417	0.001	0.001	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.902	0.946	58.069	0.036	0.036	0.000	0.000	0.000	0.000
120	C	121	ILE	0	-0.009	-0.006	52.538	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.050	0.031	57.126	0.000	0.000	0.000	0.000	0.000	0.000
122	C	123	SER	0	-0.061	-0.027	59.743	0.001	0.001	0.000	0.000	0.000	0.000
123	C	124	HIS	0	-0.078	-0.029	53.575	0.000	0.000	0.000	0.000	0.000	0.000
124	C	125	PRO	0	0.044	0.007	55.692	0.001	0.001	0.000	0.000	0.000	0.000
125	C	126	LEU	0	0.006	-0.007	49.975	0.001	0.001	0.000	0.000	0.000	0.000
126	C	127	ILE	0	0.022	0.028	53.380	0.001	0.001	0.000	0.000	0.000	0.000
127	C	128	GLN	0	-0.004	-0.009	55.828	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	ALA	0	-0.041	-0.006	55.356	0.001	0.001	0.000	0.000	0.000	0.000
129	C	130	TYR	0	0.024	-0.012	48.558	0.000	0.000	0.000	0.000	0.000	0.000
130	C	131	GLY	0	0.035	0.043	55.492	0.002	0.002	0.000	0.000	0.000	0.000
131	C	132	LEU	0	-0.069	-0.041	53.257	0.002	0.002	0.000	0.000	0.000	0.000
132	C	133	PRO	0	0.041	0.006	57.136	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	134	LEU	0	-0.099	-0.048	56.396	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	135	ASP	-1	-0.873	-0.918	58.164	-0.015	-0.015	0.000	0.000	0.000	0.000
135	C	136	ASP	-1	-0.778	-0.909	55.505	-0.018	-0.018	0.000	0.000	0.000	0.000
136	C	137	ALA	0	-0.001	-0.010	52.967	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	138	LYS	1	0.865	0.941	48.979	0.012	0.012	0.000	0.000	0.000	0.000
138	C	139	SER	0	0.051	0.021	51.309	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	140	VAL	0	0.043	0.015	53.186	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.899	0.938	47.593	0.025	0.025	0.000	0.000	0.000	0.000
141	C	142	LEU	0	0.005	0.003	47.923	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	143	ALA	0	0.014	0.011	49.738	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	144	ILE	0	-0.032	-0.010	47.538	-0.003	-0.003	0.000	0.000	0.000	0.000
144	C	145	MET	0	-0.040	-0.002	41.565	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	146	LEU	0	0.025	0.034	46.033	-0.003	-0.003	0.000	0.000	0.000	0.000
146	C	147	GLY	0	-0.011	-0.012	46.980	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	GLY	0	-0.037	-0.009	43.852	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	149	SER	0	-0.066	-0.049	37.548	0.001	0.001	0.000	0.000	0.000	0.000
149	C	150	LEU	0	0.086	0.032	39.129	-0.004	-0.004	0.000	0.000	0.000	0.000
150	C	151	PRO	0	-0.002	-0.004	34.283	0.000	0.000	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.063	-0.022	33.547	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	153	ILE	0	0.043	0.010	35.399	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	154	ALA	0	0.021	0.024	35.535	0.002	0.002	0.000	0.000	0.000	0.000
154	C	155	SER	0	-0.007	-0.007	31.557	0.001	0.001	0.000	0.000	0.000	0.000
155	C	156	VAL	0	-0.026	-0.014	33.503	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	157	ASP	-1	-0.745	-0.870	34.513	-0.046	-0.046	0.000	0.000	0.000	0.000
157	C	158	SER	0	-0.097	-0.045	36.921	0.001	0.001	0.000	0.000	0.000	0.000
158	C	159	PHE	0	0.006	-0.019	38.812	0.003	0.003	0.000	0.000	0.000	0.000
159	C	160	GLU	-1	-0.801	-0.891	35.585	-0.035	-0.035	0.000	0.000	0.000	0.000
160	C	161	MET	0	0.009	0.002	38.366	0.000	0.000	0.000	0.000	0.000	0.000
161	C	162	ILE	0	-0.015	-0.005	41.435	0.002	0.002	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.036	-0.022	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	164	VAL	0	0.002	-0.001	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	165	VAL	0	-0.013	0.003	40.450	0.002	0.002	0.000	0.000	0.000	0.000
165	C	166	LEU	0	0.024	0.015	44.138	0.001	0.001	0.000	0.000	0.000	0.000
166	C	167	ALA	0	-0.005	-0.013	40.870	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	168	ILE	0	0.007	0.008	41.613	0.000	0.000	0.000	0.000	0.000	0.000
168	C	169	TYR	0	0.012	0.015	43.981	0.000	0.000	0.000	0.000	0.000	0.000
169	C	170	GLN	0	-0.016	-0.019	44.181	0.000	0.000	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.918	-0.964	43.305	-0.022	-0.022	0.000	0.000	0.000	0.000
171	C	172	ALA	0	-0.018	-0.001	45.413	0.001	0.001	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.950	0.973	48.369	0.014	0.014	0.000	0.000	0.000	0.000
173	C	174	TYR	0	0.004	0.008	47.609	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	175	LYS	1	0.877	0.946	49.686	0.018	0.018	0.000	0.000	0.000	0.000
175	C	176	ASP	-1	-0.849	-0.931	52.861	-0.018	-0.018	0.000	0.000	0.000	0.000
176	C	177	LEU	0	-0.059	-0.022	49.926	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	178	GLY	0	-0.047	-0.006	52.970	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	179	ILE	0	-0.050	-0.025	46.575	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	180	ASP	-1	-0.853	-0.952	48.785	-0.039	-0.039	0.000	0.000	0.000	0.000
180	C	181	PRO	0	0.012	-0.002	45.700	-0.003	-0.003	0.000	0.000	0.000	0.000
181	C	182	LYS	1	0.931	0.974	44.227	0.031	0.031	0.000	0.000	0.000	0.000
182	C	183	LYS	1	0.892	0.956	44.030	0.045	0.045	0.000	0.000	0.000	0.000
183	C	184	TYR	0	-0.067	-0.038	40.737	-0.005	-0.005	0.000	0.000	0.000	0.000
184	C	185	ASP	-1	-0.778	-0.883	39.248	-0.037	-0.037	0.000	0.000	0.000	0.000
185	C	186	THR	0	-0.019	-0.023	40.141	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	187	LYS	1	1.001	1.010	38.568	0.014	0.014	0.000	0.000	0.000	0.000
187	C	188	GLU	-1	-0.918	-0.956	34.604	-0.071	-0.071	0.000	0.000	0.000	0.000
188	C	189	ALA	0	-0.044	-0.021	35.740	-0.004	-0.004	0.000	0.000	0.000	0.000
189	C	190	LEU	0	0.025	0.008	36.936	-0.003	-0.003	0.000	0.000	0.000	0.000
190	C	191	GLY	0	0.066	0.035	34.548	0.002	0.002	0.000	0.000	0.000	0.000
191	C	192	LYS	1	0.918	0.961	32.210	0.084	0.084	0.000	0.000	0.000	0.000
192	C	193	VAL	0	-0.014	-0.007	32.490	-0.005	-0.005	0.000	0.000	0.000	0.000
193	C	194	CYS	0	-0.011	-0.004	33.482	0.002	0.002	0.000	0.000	0.000	0.000
194	C	195	THR	0	-0.006	-0.006	27.654	0.004	0.004	0.000	0.000	0.000	0.000
195	C	196	VAL	0	-0.033	-0.011	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	197	LEU	0	-0.067	-0.045	30.039	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	198	LYS	1	0.972	0.985	25.770	-0.009	-0.009	0.000	0.000	0.000	0.000
198	C	199	SER	0	-0.036	-0.007	25.575	0.002	0.002	0.000	0.000	0.000	0.000
199	C	200	LYS	1	0.807	0.924	25.730	0.045	0.045	0.000	0.000	0.000	0.000
200	C	201	ALA	0	0.039	0.025	27.807	0.006	0.006	0.000	0.000	0.000	0.000
201	C	202	PHE	0	-0.055	-0.039	29.288	0.004	0.004	0.000	0.000	0.000	0.000
202	C	203	GLU	-1	-0.868	-0.929	32.812	0.041	0.041	0.000	0.000	0.000	0.000
203	C	204	MET	0	-0.072	-0.048	34.865	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	205	ASN	0	0.070	0.033	37.876	0.001	0.001	0.000	0.000	0.000	0.000
205	C	206	GLU	-1	-0.877	-0.956	40.164	0.023	0.023	0.000	0.000	0.000	0.000
206	C	207	ASP	-1	-0.888	-0.936	43.045	0.008	0.008	0.000	0.000	0.000	0.000
207	C	208	GLN	0	-0.064	-0.044	39.192	-0.007	-0.007	0.000	0.000	0.000	0.000
208	C	209	VAL	0	0.034	0.014	42.182	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	210	LYS	1	0.981	0.998	44.379	-0.006	-0.006	0.000	0.000	0.000	0.000
210	C	211	LYS	1	0.948	0.981	42.738	0.019	0.019	0.000	0.000	0.000	0.000
211	C	212	GLY	0	-0.011	-0.018	45.147	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	213	LYS	1	0.968	0.972	45.936	-0.009	-0.009	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.874	-0.933	49.134	-0.008	-0.008	0.000	0.000	0.000	0.000
214	C	215	TYR	0	-0.022	-0.015	45.686	-0.002	-0.002	0.000	0.000	0.000	0.000
215	C	216	ALA	0	0.024	0.002	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	217	ALA	0	0.009	0.018	50.225	0.000	0.000	0.000	0.000	0.000	0.000
217	C	218	ILE	0	0.005	0.007	52.698	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	219	LEU	0	-0.017	0.002	48.556	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	220	SER	0	-0.073	-0.043	52.952	0.000	0.000	0.000	0.000	0.000	0.000
220	C	221	SER	0	-0.073	-0.046	54.990	0.000	0.000	0.000	0.000	0.000	0.000
221	C	222	SER	0	-0.047	-0.002	55.227	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	223	ASN	0	-0.038	-0.021	57.446	0.000	0.000	0.000	0.000	0.000	0.000
223	C	224	PRO	0	-0.013	0.005	55.077	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	225	ASN	0	0.036	0.007	57.356	0.001	0.001	0.000	0.000	0.000	0.000
225	C	226	ALA	0	-0.025	-0.004	56.171	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	227	LYS	1	0.950	0.976	58.265	0.032	0.032	0.000	0.000	0.000	0.000
227	C	228	GLY	0	0.045	0.031	59.130	0.000	0.000	0.000	0.000	0.000	0.000
228	C	229	SER	0	-0.042	-0.038	60.129	0.000	0.000	0.000	0.000	0.000	0.000
229	C	230	VAL	0	0.126	0.058	62.135	0.001	0.001	0.000	0.000	0.000	0.000
230	C	231	ALA	0	0.002	-0.007	65.160	0.001	0.001	0.000	0.000	0.000	0.000
231	C	232	MET	0	-0.058	-0.035	59.065	0.000	0.000	0.000	0.000	0.000	0.000
232	C	233	GLU	-1	-0.893	-0.956	64.651	-0.026	-0.026	0.000	0.000	0.000	0.000
233	C	234	HIS	0	-0.013	0.007	66.696	0.002	0.002	0.000	0.000	0.000	0.000
234	C	235	TYR	0	0.015	0.011	67.173	0.001	0.001	0.000	0.000	0.000	0.000
235	C	236	SER	0	-0.011	0.001	65.671	0.000	0.000	0.000	0.000	0.000	0.000
236	C	237	GLU	-1	-0.910	-0.953	66.496	-0.020	-0.020	0.000	0.000	0.000	0.000
237	C	238	THR	0	-0.055	-0.034	68.866	0.000	0.000	0.000	0.000	0.000	0.000
238	C	239	LEU	0	0.028	-0.001	63.233	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	240	ASN	0	-0.018	-0.027	63.127	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	241	LYS	1	1.020	1.019	63.855	0.021	0.021	0.000	0.000	0.000	0.000
241	C	242	PHE	0	0.042	0.015	63.446	0.000	0.000	0.000	0.000	0.000	0.000
242	C	243	TYR	0	-0.011	-0.011	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	244	GLU	-1	-0.941	-0.971	59.848	-0.020	-0.020	0.000	0.000	0.000	0.000
244	C	245	MET	0	-0.045	-0.011	62.025	0.001	0.001	0.000	0.000	0.000	0.000
245	C	246	PHE	0	-0.039	-0.013	57.532	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	247	GLY	0	0.006	0.014	56.749	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	248	VAL	0	-0.060	-0.029	55.589	0.000	0.000	0.000	0.000	0.000	0.000
248	C	249	LYS	1	0.987	0.979	57.688	0.019	0.019	0.000	0.000	0.000	0.000
249	C	250	LYS	1	0.856	0.958	58.824	0.025	0.025	0.000	0.000	0.000	0.000
250	C	251	GLN	0	-0.013	-0.021	56.564	0.002	0.002	0.000	0.000	0.000	0.000
251	C	252	ALA	0	0.046	0.030	60.606	0.000	0.000	0.000	0.000	0.000	0.000
252	C	253	LYS	1	0.974	0.987	62.760	0.015	0.015	0.000	0.000	0.000	0.000
253	C	254	LEU	0	0.013	-0.002	63.766	0.001	0.001	0.000	0.000	0.000	0.000
254	C	255	ALA	0	-0.005	-0.005	65.933	0.000	0.000	0.000	0.000	0.000	0.000
255	C	256	GLU	-1	-0.982	-0.981	62.716	-0.007	-0.007	0.000	0.000	0.000	0.000
256	C	257	LEU	0	0.023	0.015	67.265	0.000	0.000	0.000	0.000	0.000	0.000
257	C	258	ALA	0	-0.021	-0.003	68.278	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)