FMO DATABASE

FMODB ID: J3G19

Calculation Name: 2YKH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YKH

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGL5

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3258844.893622
FMO2-HF: Nuclear repulsion	3158760.817475
FMO2-HF: Total energy	-100084.076147
FMO2-MP2: Total energy	-100373.996125

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:2:SER)

Summations of interaction energy for fragment #1(A: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.
-9.72	-6.623	5.517	-3.96	-4.655	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.005

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	4	LEU	0	0.067	0.026	3.870	-0.606	0.860	-0.006	-0.792	-0.669	0.003
4	A	5	GLY	0	0.012	0.010	6.141	0.870	0.870	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.808	-0.880	2.137	-11.652	-11.327	5.290	-2.778	-2.837	-0.032
6	A	7	LEU	0	-0.029	-0.009	2.783	1.296	2.123	0.207	-0.263	-0.771	0.000
7	A	8	LEU	0	-0.005	-0.010	5.333	0.730	0.774	-0.001	-0.001	-0.042	0.000
8	A	9	ALA	0	-0.020	-0.011	7.310	0.331	0.331	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.949	-0.967	6.911	1.086	1.086	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.026	0.000	6.586	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.017	-0.022	10.490	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.029	0.023	13.339	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.031	-0.003	14.302	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.014	0.012	16.133	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.030	0.000	16.206	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.045	0.021	16.706	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.014	0.021	17.930	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.015	-0.011	11.653	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.921	-0.968	13.807	-0.944	-0.944	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.015	0.015	15.925	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.014	-0.014	13.133	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.007	-0.015	8.829	-0.264	-0.264	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.032	0.001	13.439	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.001	-0.007	15.706	0.039	0.039	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.024	-0.021	10.031	0.037	0.037	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.036	-0.008	13.530	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.760	-0.857	15.576	-0.419	-0.419	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.034	-0.011	10.959	0.137	0.137	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.063	-0.043	16.055	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.033	0.021	17.802	0.071	0.071	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.024	0.014	19.501	0.049	0.049	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.030	0.011	17.669	0.050	0.050	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.838	-0.928	19.826	-0.347	-0.347	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.012	0.012	22.498	0.042	0.042	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.021	-0.030	22.148	0.042	0.042	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.076	-0.036	23.545	0.034	0.034	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.045	-0.021	21.040	0.034	0.034	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.683	-0.813	15.540	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.018	0.003	15.280	0.062	0.062	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.009	0.003	11.498	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.002	0.019	11.245	0.052	0.052	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.020	-0.022	11.101	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.045	0.008	11.073	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.878	0.941	13.855	0.210	0.210	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.861	0.935	10.712	-0.430	-0.430	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.871	-0.952	15.224	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.918	-0.939	16.276	0.270	0.270	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.054	-0.028	18.783	0.018	0.018	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.076	-0.055	14.422	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.005	0.002	15.027	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.017	-0.001	8.456	0.151	0.151	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.037	0.010	9.205	-0.307	-0.307	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.005	-0.012	6.852	0.098	0.098	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.049	0.019	6.841	-0.997	-0.997	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.034	0.006	8.202	0.525	0.525	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.060	-0.003	10.084	-0.148	-0.148	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.843	0.904	10.202	0.373	0.373	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.004	0.033	15.770	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.021	-0.011	17.928	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.007	-0.005	21.344	0.027	0.027	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.002	-0.015	23.121	0.028	0.028	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.039	-0.004	22.298	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.008	-0.023	16.830	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.069	-0.058	18.589	0.040	0.040	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.056	-0.016	13.501	0.055	0.055	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.005	-0.005	14.236	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.014	-0.008	11.819	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.834	-0.914	7.004	-0.558	-0.558	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.042	0.020	8.660	0.298	0.298	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.014	0.012	2.969	-0.172	0.115	0.028	-0.107	-0.208	0.000
71	A	72	GLY	0	0.031	0.017	4.420	1.448	1.596	-0.001	-0.019	-0.128	0.000
72	A	73	THR	0	-0.102	-0.063	5.708	0.271	0.271	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.024	0.018	9.268	-0.322	-0.322	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.019	-0.018	11.737	0.035	0.035	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.033	0.028	15.355	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.081	0.041	18.671	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.033	-0.027	20.427	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.045	-0.029	19.763	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.004	0.008	16.424	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.030	0.012	21.126	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.026	0.014	24.028	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.031	0.028	17.527	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.030	0.011	20.662	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.015	-0.006	21.570	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.025	-0.013	22.013	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.003	0.011	16.154	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.078	-0.040	22.115	0.011	0.011	0.000	0.000	0.000	0.000
88	A	109	HIS	0	0.010	0.013	18.919	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.064	-0.053	24.256	0.010	0.010	0.000	0.000	0.000	0.000
90	A	111	VAL	0	-0.004	-0.007	20.294	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.846	-0.884	22.199	-0.154	-0.154	0.000	0.000	0.000	0.000
92	A	113	VAL	0	0.007	-0.009	20.645	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.019	0.001	20.961	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	PRO	0	0.016	0.004	20.532	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.026	0.021	17.742	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.881	0.926	20.602	0.234	0.234	0.000	0.000	0.000	0.000
97	A	118	PHE	0	0.063	0.028	20.932	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	119	GLY	0	0.000	0.001	22.867	0.015	0.015	0.000	0.000	0.000	0.000
99	A	120	ASP	-1	-0.942	-0.977	26.158	-0.178	-0.178	0.000	0.000	0.000	0.000
100	A	121	GLN	0	-0.062	-0.026	20.686	0.021	0.021	0.000	0.000	0.000	0.000
101	A	122	VAL	0	-0.043	-0.020	20.355	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	123	VAL	0	-0.011	-0.003	17.696	0.022	0.022	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.025	0.013	15.144	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	125	VAL	0	-0.047	-0.020	16.326	0.066	0.066	0.000	0.000	0.000	0.000
105	A	126	LEU	0	0.013	0.017	15.300	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.024	-0.030	16.326	0.060	0.060	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.837	0.914	16.995	0.168	0.168	0.000	0.000	0.000	0.000
108	A	129	HIS	0	0.016	0.000	16.974	0.016	0.016	0.000	0.000	0.000	0.000
109	A	130	GLN	0	0.020	0.004	20.021	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.062	0.022	22.940	0.020	0.020	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.856	-0.912	25.482	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.027	-0.011	28.465	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	134	ALA	0	-0.027	0.001	31.336	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	135	ALA	0	-0.050	-0.016	30.038	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	ARG	1	0.900	0.956	27.308	0.095	0.095	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.798	0.876	27.814	0.158	0.158	0.000	0.000	0.000	0.000
117	A	138	ARG	1	0.927	0.968	31.203	0.062	0.062	0.000	0.000	0.000	0.000
118	A	139	SER	0	0.000	-0.009	33.822	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	140	GLY	0	0.072	0.046	34.623	0.009	0.009	0.000	0.000	0.000	0.000
120	A	141	HIS	0	0.033	0.014	35.543	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	142	LEU	0	0.029	0.042	30.564	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.833	-0.922	30.589	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	144	THR	0	-0.036	-0.028	30.966	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.035	0.023	32.756	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	146	TYR	0	-0.053	-0.051	27.553	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	147	ARG	1	0.925	0.960	26.879	0.147	0.147	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.016	0.008	29.057	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	149	CYS	0	0.040	0.022	28.308	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.003	0.001	24.853	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	151	THR	0	-0.066	-0.043	25.895	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.792	-0.887	28.415	-0.200	-0.200	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.030	0.003	24.379	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.047	-0.014	21.951	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	155	ARG	1	0.839	0.921	24.820	0.178	0.178	0.000	0.000	0.000	0.000
135	A	156	MET	0	0.023	0.036	26.479	0.003	0.003	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.001	0.012	19.744	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	158	ALA	0	-0.034	-0.013	23.429	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.849	-0.922	25.273	-0.186	-0.186	0.000	0.000	0.000	0.000
139	A	160	GLY	0	-0.003	0.016	24.488	0.011	0.011	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.028	-0.019	25.563	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	162	PHE	0	-0.001	0.011	21.539	0.004	0.004	0.000	0.000	0.000	0.000
142	A	163	PRO	0	-0.031	-0.019	19.779	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.773	-0.883	23.049	-0.299	-0.299	0.000	0.000	0.000	0.000
144	A	165	ALA	0	-0.031	-0.020	24.522	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	166	GLY	0	-0.042	-0.008	23.750	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.780	-0.921	18.684	-0.587	-0.587	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.054	-0.022	18.072	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	169	ALA	0	0.043	0.020	17.897	0.050	0.050	0.000	0.000	0.000	0.000
149	A	170	MET	0	0.005	0.028	19.966	0.052	0.052	0.000	0.000	0.000	0.000
150	A	171	SER	0	0.002	-0.003	22.387	0.022	0.022	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.944	0.969	16.414	0.697	0.697	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.023	-0.015	21.144	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	174	SER	0	-0.005	0.009	23.119	0.037	0.037	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.014	0.011	24.424	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	176	ARG	1	0.862	0.913	19.222	0.430	0.430	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.079	0.027	25.195	0.023	0.023	0.000	0.000	0.000	0.000
157	A	178	GLY	0	-0.024	0.013	26.468	0.023	0.023	0.000	0.000	0.000	0.000
158	A	179	ASP	-1	-0.799	-0.870	26.938	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	180	GLY	0	0.036	0.009	29.726	0.020	0.020	0.000	0.000	0.000	0.000
160	A	181	PHE	0	-0.058	-0.024	29.397	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	182	ILE	0	0.044	0.022	32.199	0.016	0.016	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.715	0.857	33.153	0.172	0.172	0.000	0.000	0.000	0.000
163	A	184	LEU	0	0.044	0.031	35.820	0.009	0.009	0.000	0.000	0.000	0.000
164	A	185	ASP	-1	-0.812	-0.901	37.405	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.013	-0.037	39.794	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	187	ASP	-1	-0.915	-0.940	41.520	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	188	GLY	0	0.004	-0.002	41.768	0.003	0.003	0.000	0.000	0.000	0.000
168	A	189	VAL	0	-0.055	-0.024	42.832	0.001	0.001	0.000	0.000	0.000	0.000
169	A	190	VAL	0	-0.001	0.002	39.482	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	191	SER	0	-0.030	-0.040	39.392	0.005	0.005	0.000	0.000	0.000	0.000
171	A	192	TYR	0	-0.055	-0.036	34.315	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	193	ALA	0	0.035	0.017	36.791	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.015	0.003	32.856	0.008	0.008	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.042	-0.002	35.579	0.000	0.000	0.000	0.000	0.000	0.000
175	A	196	ASN	0	-0.040	-0.005	31.859	0.016	0.016	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.053	0.029	34.677	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	198	LEU	0	0.009	0.020	36.157	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	SER	0	-0.039	-0.032	38.026	0.007	0.007	0.000	0.000	0.000	0.000
179	A	200	ALA	0	0.015	0.008	36.265	0.005	0.005	0.000	0.000	0.000	0.000
180	A	201	TYR	0	0.057	-0.003	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	202	HIS	0	-0.087	-0.052	41.159	0.004	0.004	0.000	0.000	0.000	0.000
182	A	203	ARG	1	0.798	0.907	40.247	0.128	0.128	0.000	0.000	0.000	0.000
183	A	204	MET	0	-0.010	0.011	39.971	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	GLY	0	0.043	0.024	42.906	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.046	-0.004	43.945	0.005	0.005	0.000	0.000	0.000	0.000
186	A	207	THR	0	-0.033	-0.027	46.627	0.001	0.001	0.000	0.000	0.000	0.000
187	A	208	THR	0	-0.055	-0.035	48.026	0.005	0.005	0.000	0.000	0.000	0.000
188	A	209	GLU	-1	-0.852	-0.924	44.526	-0.110	-0.110	0.000	0.000	0.000	0.000
189	A	210	LEU	0	-0.007	-0.006	40.174	0.000	0.000	0.000	0.000	0.000	0.000
190	A	211	GLU	-1	-0.850	-0.933	40.403	-0.126	-0.126	0.000	0.000	0.000	0.000
191	A	212	GLY	0	-0.045	-0.025	43.777	0.006	0.006	0.000	0.000	0.000	0.000
192	A	213	VAL	0	-0.033	-0.007	45.527	0.004	0.004	0.000	0.000	0.000	0.000
193	A	214	ASN	0	0.051	0.022	44.639	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.034	0.012	38.209	0.001	0.001	0.000	0.000	0.000	0.000
195	A	216	ILE	0	0.010	0.032	41.492	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	217	ASP	-1	-0.890	-0.938	44.395	-0.109	-0.109	0.000	0.000	0.000	0.000
197	A	218	ALA	0	-0.047	-0.026	44.249	0.003	0.003	0.000	0.000	0.000	0.000
198	A	219	THR	0	-0.026	-0.027	40.653	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.825	0.887	43.889	0.129	0.129	0.000	0.000	0.000	0.000
200	A	221	PRO	0	-0.064	-0.037	45.954	0.001	0.001	0.000	0.000	0.000	0.000
201	A	222	LEU	0	-0.047	-0.010	44.192	0.004	0.004	0.000	0.000	0.000	0.000
202	A	223	ILE	0	-0.032	-0.008	40.833	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.037	-0.050	44.186	0.007	0.007	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.823	-0.907	43.764	-0.135	-0.135	0.000	0.000	0.000	0.000
205	A	226	PRO	0	-0.046	-0.039	45.453	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	227	PHE	0	-0.034	-0.006	43.058	0.003	0.003	0.000	0.000	0.000	0.000
207	A	228	GLU	-1	-0.809	-0.912	39.938	-0.173	-0.173	0.000	0.000	0.000	0.000
208	A	229	ALA	0	-0.031	-0.024	41.742	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	230	HIS	0	-0.064	-0.029	44.266	0.008	0.008	0.000	0.000	0.000	0.000
210	A	231	GLU	-1	-0.933	-0.971	38.776	-0.191	-0.191	0.000	0.000	0.000	0.000
211	A	232	VAL	0	-0.029	-0.021	37.945	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	233	ASP	-1	-0.817	-0.887	39.883	-0.138	-0.138	0.000	0.000	0.000	0.000
213	A	234	GLU	-1	-0.857	-0.919	41.727	-0.150	-0.150	0.000	0.000	0.000	0.000
214	A	235	HIS	0	0.077	0.060	33.943	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.003	-0.017	37.968	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.050	-0.038	39.443	0.005	0.005	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.862	-0.925	38.514	-0.175	-0.175	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.130	-0.059	33.585	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.069	-0.026	37.304	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	241	ALA	0	-0.028	-0.002	40.077	0.005	0.005	0.000	0.000	0.000	0.000
221	A	242	GLY	0	-0.072	-0.041	37.404	0.004	0.004	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.942	-0.965	36.292	-0.185	-0.185	0.000	0.000	0.000	0.000
223	A	244	GLY	0	-0.030	-0.001	36.014	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	245	LYS	1	0.851	0.892	29.977	0.273	0.273	0.000	0.000	0.000	0.000
225	A	246	GLY	0	-0.001	-0.001	29.577	0.010	0.010	0.000	0.000	0.000	0.000
226	A	247	MET	0	-0.023	-0.004	29.931	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	248	ARG	1	0.824	0.854	22.954	0.463	0.463	0.000	0.000	0.000	0.000
228	A	249	MET	0	0.022	0.029	30.326	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.885	-0.947	32.980	-0.227	-0.227	0.000	0.000	0.000	0.000
230	A	251	VAL	0	0.038	0.026	34.485	0.004	0.004	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.773	-0.850	38.239	-0.169	-0.169	0.000	0.000	0.000	0.000
232	A	253	ALA	0	-0.014	0.002	40.923	0.005	0.005	0.000	0.000	0.000	0.000
233	A	254	GLY	0	0.057	0.034	43.122	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	GLY	0	-0.090	-0.040	44.918	0.005	0.005	0.000	0.000	0.000	0.000
235	A	256	ALA	0	-0.013	0.002	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	257	THR	0	-0.009	-0.030	36.049	0.000	0.000	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.033	-0.018	35.282	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	259	LEU	0	-0.016	-0.003	28.612	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	260	LEU	0	0.013	0.005	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	261	ARG	1	0.805	0.856	23.491	0.397	0.397	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.014	-0.006	29.949	0.002	0.002	0.000	0.000	0.000	0.000
242	A	263	LEU	0	-0.049	-0.020	25.481	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	264	PRO	0	0.099	0.049	29.692	0.016	0.016	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.044	-0.020	29.584	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	266	VAL	0	0.001	-0.015	31.459	0.017	0.017	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.016	-0.012	31.589	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	268	ALA	0	-0.043	-0.048	33.290	0.013	0.013	0.000	0.000	0.000	0.000
248	A	269	GLY	0	-0.006	0.008	34.498	0.011	0.011	0.000	0.000	0.000	0.000
249	A	270	ARG	1	0.897	0.962	36.207	0.142	0.142	0.000	0.000	0.000	0.000
250	A	271	ASN	0	0.100	0.049	36.308	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	272	VAL	0	-0.061	-0.043	34.239	0.014	0.014	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.025	0.027	37.019	0.005	0.005	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.023	0.010	33.584	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	275	ALA	0	-0.011	-0.002	30.081	0.011	0.011	0.000	0.000	0.000	0.000
255	A	276	ILE	0	0.009	-0.002	31.587	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.064	-0.033	26.066	0.006	0.006	0.000	0.000	0.000	0.000
257	A	278	ILE	0	0.007	0.003	30.406	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.826	0.888	25.991	0.286	0.286	0.000	0.000	0.000	0.000
259	A	280	ASP	-1	-0.802	-0.873	31.919	-0.164	-0.164	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.037	-0.037	31.128	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	282	THR	0	0.030	0.002	33.881	0.000	0.000	0.000	0.000	0.000	0.000
262	A	283	GLU	-1	-0.872	-0.925	35.891	-0.130	-0.130	0.000	0.000	0.000	0.000
263	A	284	VAL	0	-0.082	-0.037	29.767	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	285	LYS	1	0.754	0.887	32.859	0.178	0.178	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.825	0.897	34.837	0.136	0.136	0.000	0.000	0.000	0.000

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