FMO DATABASE

FMODB ID: G6K11

Calculation Name: 3SK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q53VY2

Base Structure: X-ray

Registration Date: 2023-09-20

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2995930.896196
FMO2-HF: Nuclear repulsion	2905353.663571
FMO2-HF: Total energy	-90577.232625
FMO2-MP2: Total energy	-90847.17316

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-13.417	-7.832	3.627	-3.729	-5.482	0.028

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.008

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	6	ALA	0	0.026	0.020	2.926	-3.580	-0.998	0.315	-1.298	-1.599	0.008
4	A	7	ALA	0	-0.009	-0.008	2.218	-8.345	-6.650	2.958	-1.949	-2.704	0.019
5	A	8	LEU	0	0.010	0.010	3.998	-1.538	-0.993	0.013	-0.190	-0.368	0.001
6	A	9	ALA	0	-0.023	-0.016	6.078	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.041	-0.029	6.205	-0.323	-0.323	0.000	0.000	0.000	0.000
8	A	11	TRP	0	-0.026	0.007	8.114	-0.175	-0.175	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.040	0.031	9.784	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.811	0.914	12.397	0.283	0.283	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.004	-0.001	15.753	0.031	0.031	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.019	0.013	19.002	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.053	0.017	20.494	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.007	0.000	17.792	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.004	-0.009	16.921	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.008	0.023	18.259	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.004	0.001	12.961	0.013	0.013	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.002	-0.006	13.983	0.017	0.017	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.041	0.007	11.622	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.003	-0.004	14.645	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	HIS	0	-0.001	0.016	17.308	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.022	-0.002	15.872	0.019	0.019	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.033	-0.023	16.020	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.724	-0.849	19.817	0.038	0.038	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.022	0.012	22.408	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.011	0.002	22.209	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.032	-0.018	23.930	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.024	0.006	25.658	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.007	0.012	27.179	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.013	-0.010	27.038	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.049	-0.027	29.356	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.044	0.010	31.670	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.016	0.013	30.618	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.889	0.939	29.804	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.036	-0.006	35.442	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.827	-0.894	36.815	0.055	0.055	0.000	0.000	0.000	0.000
37	A	40	PRO	0	-0.019	-0.025	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.040	0.011	41.415	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.937	0.959	42.353	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.025	0.015	38.140	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.877	0.948	36.933	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.034	0.015	38.148	0.005	0.005	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.021	-0.008	39.887	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.006	-0.013	32.434	0.008	0.008	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.021	-0.012	35.545	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.893	-0.942	37.069	0.078	0.078	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.798	-0.877	35.516	0.096	0.096	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.025	-0.029	31.906	0.010	0.010	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.050	0.038	33.857	0.007	0.007	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.057	-0.026	30.105	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.031	0.007	33.822	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.828	-0.930	34.296	0.077	0.077	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.950	-0.971	31.467	0.091	0.091	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.010	0.001	29.922	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.002	-0.006	29.657	0.011	0.011	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.006	-0.010	30.677	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.021	0.022	26.318	0.004	0.004	0.000	0.000	0.000	0.000
58	A	61	TRP	0	0.023	-0.002	24.693	0.023	0.023	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.016	0.010	26.149	0.012	0.012	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.001	-0.006	26.072	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.003	-0.004	21.814	0.005	0.005	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.049	-0.022	22.096	0.021	0.021	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.040	0.033	23.726	0.007	0.007	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.002	0.005	21.539	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.105	-0.058	18.216	0.021	0.021	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.039	0.030	20.734	0.009	0.009	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.744	-0.863	20.402	0.104	0.104	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.006	-0.007	15.120	0.007	0.007	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.047	-0.037	17.155	0.027	0.027	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.870	0.925	17.870	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.008	0.015	12.962	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.002	-0.021	13.784	0.067	0.067	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.028	0.015	12.487	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.028	0.000	14.389	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.060	-0.020	17.115	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.029	-0.001	13.343	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.017	0.016	14.437	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	102	TRP	0	0.029	0.004	23.433	0.004	0.004	0.000	0.000	0.000	0.000
79	A	103	VAL	0	-0.008	-0.007	24.020	0.002	0.002	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.070	0.046	24.726	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	105	HIS	0	0.046	-0.001	21.300	0.004	0.004	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.092	0.042	22.629	0.021	0.021	0.000	0.000	0.000	0.000
83	A	107	VAL	0	0.000	0.005	24.998	0.013	0.013	0.000	0.000	0.000	0.000
84	A	108	PHE	0	-0.046	-0.027	19.259	0.014	0.014	0.000	0.000	0.000	0.000
85	A	109	THR	0	0.000	0.009	20.990	0.034	0.034	0.000	0.000	0.000	0.000
86	A	110	GLU	-1	-0.794	-0.888	22.024	0.166	0.166	0.000	0.000	0.000	0.000
87	A	111	LEU	0	-0.130	-0.085	22.032	0.013	0.013	0.000	0.000	0.000	0.000
88	A	112	PHE	0	-0.029	-0.021	16.978	0.027	0.027	0.000	0.000	0.000	0.000
89	A	113	LEU	0	0.095	0.047	19.872	0.034	0.034	0.000	0.000	0.000	0.000
90	A	114	ARG	1	0.917	0.970	21.929	-0.183	-0.183	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.842	0.927	18.857	-0.352	-0.352	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.032	0.007	15.837	0.007	0.007	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.024	0.015	19.454	0.011	0.011	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.799	0.917	22.653	-0.231	-0.231	0.000	0.000	0.000	0.000
95	A	119	GLU	-1	-0.846	-0.908	17.048	0.528	0.528	0.000	0.000	0.000	0.000
96	A	120	LYS	1	0.835	0.912	18.361	-0.397	-0.397	0.000	0.000	0.000	0.000
97	A	121	GLY	0	0.036	0.026	21.593	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	122	LEU	0	-0.017	0.005	25.143	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	123	PRO	0	0.030	0.017	27.243	0.008	0.008	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.888	-0.969	28.079	0.207	0.207	0.000	0.000	0.000	0.000
101	A	125	ARG	1	0.912	0.949	29.901	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.088	0.061	30.681	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.017	0.012	25.967	0.002	0.002	0.000	0.000	0.000	0.000
104	A	128	ASN	0	-0.034	-0.039	27.599	0.015	0.015	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.883	-0.934	29.282	0.125	0.125	0.000	0.000	0.000	0.000
106	A	130	LEU	0	0.002	0.001	27.715	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	131	ALA	0	-0.055	-0.027	25.762	0.002	0.002	0.000	0.000	0.000	0.000
108	A	132	ALA	0	0.005	-0.006	26.841	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	133	ALA	0	-0.028	-0.005	29.745	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	134	LEU	0	-0.018	-0.009	24.690	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	135	GLY	0	-0.001	0.005	26.065	0.006	0.006	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.067	-0.037	27.535	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	137	HIS	0	-0.077	-0.051	29.075	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	138	HIS	0	0.032	0.011	32.163	0.001	0.001	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.068	0.034	32.288	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	140	PHE	0	-0.054	-0.006	33.509	0.002	0.002	0.000	0.000	0.000	0.000
117	A	141	PRO	0	-0.012	-0.007	31.630	0.003	0.003	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.025	0.012	28.929	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	143	ASN	0	0.004	0.009	30.899	0.006	0.006	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.018	-0.036	31.110	0.007	0.007	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.838	-0.916	30.907	0.083	0.083	0.000	0.000	0.000	0.000
122	A	146	GLU	-1	-0.821	-0.909	28.553	0.097	0.097	0.000	0.000	0.000	0.000
123	A	147	LYS	1	0.950	0.969	26.546	-0.128	-0.128	0.000	0.000	0.000	0.000
124	A	148	SER	0	-0.037	-0.008	25.939	0.015	0.015	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.877	0.926	26.204	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	150	ALA	0	0.043	0.033	22.486	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	ARG	1	0.936	0.947	21.479	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	152	ARG	1	0.919	0.948	21.698	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	153	HIS	0	0.043	0.031	18.972	0.005	0.005	0.000	0.000	0.000	0.000
130	A	154	LEU	0	-0.038	-0.011	16.801	0.014	0.014	0.000	0.000	0.000	0.000
131	A	155	ARG	1	0.873	0.939	16.967	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	156	THR	0	0.028	0.015	17.422	0.016	0.016	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.831	-0.871	13.071	0.360	0.360	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.834	-0.930	8.209	0.750	0.750	0.000	0.000	0.000	0.000
135	A	159	PRO	0	0.019	-0.013	10.170	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.061	0.045	2.679	-0.814	-0.051	0.341	-0.292	-0.811	0.000
137	A	161	TRP	0	0.024	0.006	7.365	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	162	LYS	1	0.823	0.912	9.687	-0.534	-0.534	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.866	-0.942	7.436	2.059	2.059	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.012	0.007	7.338	0.034	0.034	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.771	0.869	8.599	-0.517	-0.517	0.000	0.000	0.000	0.000
142	A	166	ARG	1	0.806	0.885	11.635	-0.736	-0.736	0.000	0.000	0.000	0.000
143	A	167	TRP	0	0.023	0.008	7.366	0.029	0.029	0.000	0.000	0.000	0.000
144	A	168	LEU	0	-0.009	-0.013	10.435	-0.113	-0.113	0.000	0.000	0.000	0.000
145	A	169	LEU	0	0.019	0.017	12.331	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	170	GLU	-1	-0.866	-0.932	13.025	0.444	0.444	0.000	0.000	0.000	0.000
147	A	171	GLU	-1	-0.857	-0.905	11.961	0.439	0.439	0.000	0.000	0.000	0.000
148	A	172	VAL	0	0.014	0.008	14.028	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	173	PHE	0	0.025	-0.006	17.341	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	174	ARG	1	0.881	0.941	12.329	-0.590	-0.590	0.000	0.000	0.000	0.000
151	A	175	ARG	1	0.742	0.848	13.371	-0.272	-0.272	0.000	0.000	0.000	0.000
152	A	176	LEU	0	-0.017	-0.013	19.032	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	177	GLY	0	-0.024	0.013	21.614	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	178	ALA	0	-0.037	-0.016	22.710	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	179	PRO	0	-0.034	0.001	23.769	0.019	0.019	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.015	-0.018	24.762	0.002	0.002	0.000	0.000	0.000	0.000
157	A	181	PRO	0	-0.021	-0.006	27.033	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	182	PRO	0	0.013	0.018	30.455	0.009	0.009	0.000	0.000	0.000	0.000
159	A	183	SER	0	-0.046	-0.026	30.849	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	GLN	0	-0.119	-0.070	33.340	0.002	0.002	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.050	0.030	35.253	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.008	-0.008	33.253	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	187	GLY	0	-0.084	-0.050	35.009	0.004	0.004	0.000	0.000	0.000	0.000
164	A	188	GLU	-1	-0.765	-0.886	34.059	0.132	0.132	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.071	0.028	33.359	0.006	0.006	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.763	0.889	35.502	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	191	PRO	0	0.089	0.023	37.394	0.003	0.003	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.888	-0.964	37.727	0.073	0.073	0.000	0.000	0.000	0.000
169	A	193	ALA	0	-0.028	0.012	35.195	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	VAL	0	-0.031	-0.013	32.384	0.005	0.005	0.000	0.000	0.000	0.000
171	A	195	LEU	0	-0.007	-0.009	33.432	0.003	0.003	0.000	0.000	0.000	0.000
172	A	196	ARG	1	0.806	0.883	35.485	-0.086	-0.086	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.015	0.014	28.903	0.001	0.001	0.000	0.000	0.000	0.000
174	A	198	MET	0	-0.057	-0.009	30.787	0.000	0.000	0.000	0.000	0.000	0.000
175	A	199	ALA	0	0.017	0.012	31.949	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.007	0.003	30.297	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.010	-0.024	27.348	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	202	SER	0	-0.015	0.008	28.755	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.017	0.002	31.064	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	204	ALA	0	-0.002	-0.014	27.802	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.861	-0.936	24.918	0.082	0.082	0.000	0.000	0.000	0.000
182	A	206	TRP	0	-0.015	-0.003	27.121	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	207	VAL	0	-0.014	-0.008	29.758	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.021	-0.018	24.609	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.046	-0.022	25.542	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	210	ASP	-1	-0.851	-0.896	26.627	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	211	PRO	0	-0.005	-0.004	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	212	SER	0	-0.125	-0.078	27.747	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.050	-0.029	29.890	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.025	-0.011	24.573	0.003	0.003	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.019	0.025	25.145	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	216	TYR	0	0.013	-0.008	21.729	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	217	GLY	0	0.025	0.015	19.628	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.747	0.878	19.703	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.798	-0.907	13.585	-0.157	-0.157	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.034	0.011	12.967	0.008	0.008	0.000	0.000	0.000	0.000
197	A	221	ARG	1	0.863	0.919	9.011	0.409	0.409	0.000	0.000	0.000	0.000
198	A	222	ARG	1	0.882	0.963	12.866	0.068	0.068	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.052	0.019	16.283	0.031	0.031	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.942	-0.981	18.316	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	225	TYR	0	0.000	-0.002	18.007	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	226	LEU	0	0.034	0.012	20.096	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.947	0.972	21.943	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.817	-0.892	23.422	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	229	ALA	0	0.016	0.004	22.545	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	230	LEU	0	0.000	-0.013	24.658	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	ARG	1	0.778	0.887	27.524	0.002	0.002	0.000	0.000	0.000	0.000
208	A	232	LEU	0	0.002	0.005	25.274	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	233	ALA	0	0.029	0.017	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	234	GLN	0	-0.016	-0.004	29.895	0.003	0.003	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.927	-0.965	32.401	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	236	ALA	0	0.008	0.014	31.486	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	237	LEU	0	-0.011	-0.016	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	238	ASN	0	-0.019	-0.015	35.450	0.001	0.001	0.000	0.000	0.000	0.000
215	A	239	ARG	1	0.925	0.972	34.135	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	LEU	0	-0.008	-0.004	33.978	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.024	0.007	38.349	0.001	0.001	0.000	0.000	0.000	0.000
218	A	242	TRP	0	-0.031	-0.007	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.047	0.003	43.496	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.058	-0.019	44.916	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	PHE	0	-0.045	-0.011	39.577	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	ALA	0	0.006	0.014	42.043	0.001	0.001	0.000	0.000	0.000	0.000
223	A	247	LYS	1	0.925	0.961	43.610	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	248	ALA	0	-0.010	-0.001	45.563	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	GLN	0	0.006	0.013	43.828	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.847	0.924	38.204	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	251	ARG	1	0.942	0.966	42.038	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.831	-0.914	38.623	0.059	0.059	0.000	0.000	0.000	0.000
229	A	253	PHE	0	0.060	0.029	38.231	0.002	0.002	0.000	0.000	0.000	0.000
230	A	254	GLY	0	-0.042	-0.015	40.488	0.003	0.003	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.822	-0.901	36.019	0.082	0.082	0.000	0.000	0.000	0.000
232	A	256	LEU	0	-0.099	-0.066	39.691	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.080	0.057	34.628	0.001	0.001	0.000	0.000	0.000	0.000
234	A	258	PRO	0	0.012	0.011	37.826	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	259	TYR	0	-0.041	-0.026	39.940	0.001	0.001	0.000	0.000	0.000	0.000
236	A	260	ILE	0	0.024	0.012	38.274	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)