FMO DATABASE

FMODB ID: N1Q4Q

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	OptHSide
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	-3253410.236779
FMO2-HF: Nuclear repulsion	3153327.018008
FMO2-HF: Total energy	-100083.218771
FMO2-MP2: Total energy	-100373.131046

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.
-8.575	-3.695	2.546	-3.403	-4.023	-0.013

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 : 0.023 / q_NPA : 0.007

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	0.057	0.027	3.833	-1.378	0.467	-0.013	-1.067	-0.765	0.004
4	A	5	GLY	0	0.021	0.002	6.613	0.696	0.696	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.829	-0.891	2.124	-10.215	-8.381	2.352	-2.037	-2.149	-0.016
6	A	7	LEU	0	-0.038	-0.019	2.960	1.213	2.069	0.203	-0.227	-0.832	-0.001
7	A	8	LEU	0	0.000	-0.007	5.198	0.893	0.945	-0.001	-0.001	-0.050	0.000
8	A	9	ALA	0	-0.006	-0.005	7.429	0.376	0.376	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.981	-0.977	6.234	0.817	0.817	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.024	0.007	6.462	0.200	0.200	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.017	-0.022	10.320	0.092	0.092	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.010	0.016	12.666	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.028	-0.002	13.922	0.034	0.034	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.020	0.014	15.645	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.019	-0.007	16.522	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.014	0.000	17.196	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.044	0.036	17.400	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.017	-0.009	11.710	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.904	-0.955	13.986	-0.997	-0.997	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.010	0.015	16.276	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.023	-0.030	13.167	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.021	-0.025	9.360	-0.224	-0.224	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.007	0.015	13.758	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.029	0.005	15.565	0.053	0.053	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.041	-0.026	9.908	0.050	0.050	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.035	-0.011	13.404	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.749	-0.858	15.409	-0.389	-0.389	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.037	-0.004	10.817	0.123	0.123	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.066	-0.047	16.007	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.019	0.027	17.692	0.068	0.068	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.043	0.022	18.837	0.046	0.046	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.044	0.025	17.310	0.051	0.051	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.847	-0.934	19.459	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.001	0.015	22.203	0.040	0.040	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.039	-0.020	21.896	0.032	0.032	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.086	-0.047	23.438	0.028	0.028	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.055	-0.029	20.881	0.030	0.030	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.675	-0.811	15.721	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.003	-0.026	15.231	0.036	0.036	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.016	-0.006	11.631	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.009	0.015	11.304	0.037	0.037	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.023	-0.015	11.333	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.040	0.012	10.868	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.937	0.970	13.605	0.278	0.278	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.868	0.929	10.979	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.838	-0.927	15.467	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.935	-0.954	16.513	0.137	0.137	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.065	-0.034	18.482	0.022	0.022	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.091	-0.057	13.877	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	-0.004	14.472	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.031	0.014	7.935	0.148	0.148	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.052	0.005	9.516	-0.296	-0.296	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.027	-0.006	6.651	0.049	0.049	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.051	0.016	6.583	-1.054	-1.054	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.048	0.014	8.208	0.506	0.506	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.080	0.000	9.984	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.913	0.944	10.426	0.151	0.151	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.010	0.025	15.507	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.027	-0.027	17.855	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.018	-0.015	20.885	0.032	0.032	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.011	-0.011	22.645	0.021	0.021	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.030	0.000	21.755	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.010	-0.024	16.661	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.083	-0.057	18.600	0.035	0.035	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.040	-0.003	13.484	0.045	0.045	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.006	-0.010	14.509	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.022	-0.007	11.589	0.020	0.020	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.906	-0.958	6.180	0.327	0.327	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.031	0.005	8.847	0.293	0.293	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.000	0.019	3.351	-0.212	-0.010	0.006	-0.062	-0.146	0.000
71	A	72	GLY	0	0.009	0.010	4.994	1.251	1.342	-0.001	-0.009	-0.081	0.000
72	A	73	THR	0	-0.084	-0.054	5.622	0.258	0.258	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.008	-0.002	9.406	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.016	-0.015	11.577	0.049	0.049	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.037	0.029	15.124	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.085	0.040	18.370	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.051	-0.044	20.399	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.012	-0.004	19.628	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.001	0.010	16.780	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.027	0.018	21.180	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.025	0.007	24.015	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.036	0.028	17.664	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.033	0.014	20.666	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.043	-0.024	21.537	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.038	-0.025	22.094	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.003	0.003	16.090	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.097	-0.036	22.169	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	109	HIS	0	0.012	0.013	19.215	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.073	-0.043	24.413	0.009	0.009	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.019	-0.010	20.163	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.866	-0.890	22.794	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	113	VAL	0	0.014	-0.008	20.881	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.022	-0.005	21.229	0.006	0.006	0.000	0.000	0.000	0.000
94	A	115	PRO	0	0.032	0.009	20.711	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.010	0.015	17.673	0.002	0.002	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.877	0.925	20.454	0.252	0.252	0.000	0.000	0.000	0.000
97	A	118	PHE	0	0.062	0.034	20.670	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	119	GLY	0	-0.001	0.000	22.579	0.010	0.010	0.000	0.000	0.000	0.000
99	A	120	ASP	-1	-0.930	-0.973	25.490	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	121	GLN	0	-0.064	-0.024	20.643	0.013	0.013	0.000	0.000	0.000	0.000
101	A	122	VAL	0	-0.028	-0.019	20.647	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	123	VAL	0	-0.023	-0.006	17.604	0.016	0.016	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.012	0.004	15.102	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	125	VAL	0	-0.033	-0.011	16.125	0.072	0.072	0.000	0.000	0.000	0.000
105	A	126	LEU	0	0.007	0.017	15.506	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.023	-0.026	16.537	0.053	0.053	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.850	0.926	17.244	0.165	0.165	0.000	0.000	0.000	0.000
108	A	129	HIS	0	0.003	0.001	17.110	0.009	0.009	0.000	0.000	0.000	0.000
109	A	130	GLN	0	0.009	-0.009	19.964	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.043	0.015	22.760	0.017	0.017	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.871	-0.938	25.434	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.024	-0.041	28.459	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	134	ALA	0	0.006	0.017	31.184	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	135	ALA	0	-0.013	0.000	30.906	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	ARG	1	0.915	0.975	27.316	0.081	0.081	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.785	0.866	27.284	0.120	0.120	0.000	0.000	0.000	0.000
117	A	138	ARG	1	0.932	0.974	30.938	0.032	0.032	0.000	0.000	0.000	0.000
118	A	139	SER	0	0.000	-0.004	33.691	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	140	GLY	0	0.099	0.058	34.550	0.008	0.008	0.000	0.000	0.000	0.000
120	A	141	HIS	0	0.035	0.024	35.503	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	142	LEU	0	0.022	0.034	30.156	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.848	-0.928	30.358	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	144	THR	0	-0.051	-0.044	30.934	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.038	0.023	32.800	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	146	TYR	0	-0.030	-0.019	27.182	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	147	ARG	1	0.943	0.972	26.726	0.117	0.117	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.018	0.008	29.098	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	149	CYS	0	0.027	0.015	28.225	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.015	0.010	24.909	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	151	THR	0	-0.061	-0.033	25.819	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.797	-0.899	28.162	-0.195	-0.195	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.007	-0.003	23.954	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.049	-0.021	21.807	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	155	ARG	1	0.837	0.925	24.723	0.179	0.179	0.000	0.000	0.000	0.000
135	A	156	MET	0	0.058	0.042	26.491	0.002	0.002	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.004	0.011	19.800	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	158	ALA	0	-0.042	-0.013	23.337	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.845	-0.927	25.198	-0.202	-0.202	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.027	0.024	24.252	0.009	0.009	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.033	-0.014	25.319	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	162	PHE	0	-0.021	-0.024	21.518	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	PRO	0	-0.008	-0.001	20.041	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.790	-0.846	23.165	-0.326	-0.326	0.000	0.000	0.000	0.000
144	A	165	ALA	0	-0.007	-0.031	24.207	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	166	GLY	0	-0.074	-0.020	24.004	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.781	-0.914	19.118	-0.585	-0.585	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.054	-0.019	18.227	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	169	ALA	0	0.068	0.027	17.371	0.042	0.042	0.000	0.000	0.000	0.000
149	A	170	MET	0	-0.025	-0.004	19.504	0.055	0.055	0.000	0.000	0.000	0.000
150	A	171	SER	0	-0.018	-0.013	21.570	0.038	0.038	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.954	0.983	16.699	0.578	0.578	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.017	-0.015	20.910	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	174	SER	0	0.017	0.016	22.903	0.031	0.031	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.013	0.013	24.011	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	176	ARG	1	0.929	0.967	18.778	0.359	0.359	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.082	0.031	24.500	0.022	0.022	0.000	0.000	0.000	0.000
157	A	178	GLY	0	-0.040	-0.027	26.115	0.017	0.017	0.000	0.000	0.000	0.000
158	A	179	ASP	-1	-0.835	-0.904	26.892	-0.216	-0.216	0.000	0.000	0.000	0.000
159	A	180	GLY	0	0.034	0.010	29.559	0.017	0.017	0.000	0.000	0.000	0.000
160	A	181	PHE	0	-0.061	-0.022	29.085	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	182	ILE	0	0.061	0.032	32.117	0.016	0.016	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.718	0.856	33.208	0.163	0.163	0.000	0.000	0.000	0.000
163	A	184	LEU	0	0.043	0.018	35.524	0.010	0.010	0.000	0.000	0.000	0.000
164	A	185	ASP	-1	-0.851	-0.930	37.326	-0.129	-0.129	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.008	-0.025	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	187	ASP	-1	-0.915	-0.941	41.111	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	188	GLY	0	-0.009	-0.017	41.272	0.003	0.003	0.000	0.000	0.000	0.000
168	A	189	VAL	0	-0.050	-0.023	42.348	0.003	0.003	0.000	0.000	0.000	0.000
169	A	190	VAL	0	-0.025	-0.009	39.164	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	191	SER	0	-0.003	-0.002	39.297	0.006	0.006	0.000	0.000	0.000	0.000
171	A	192	TYR	0	-0.032	-0.030	34.220	0.001	0.001	0.000	0.000	0.000	0.000
172	A	193	ALA	0	0.041	0.027	36.603	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.034	-0.008	32.800	0.008	0.008	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.063	0.007	35.531	0.000	0.000	0.000	0.000	0.000	0.000
175	A	196	ASN	0	-0.058	-0.030	31.546	0.013	0.013	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.056	0.033	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	198	LEU	0	0.012	0.014	35.944	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	SER	0	-0.043	-0.022	37.456	0.007	0.007	0.000	0.000	0.000	0.000
179	A	200	ALA	0	-0.012	0.001	35.920	0.004	0.004	0.000	0.000	0.000	0.000
180	A	201	TYR	0	0.055	-0.019	37.696	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	HIS	0	-0.065	-0.032	40.778	0.005	0.005	0.000	0.000	0.000	0.000
182	A	203	ARG	1	0.853	0.939	39.880	0.105	0.105	0.000	0.000	0.000	0.000
183	A	204	MET	0	-0.002	0.019	39.767	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	205	GLY	0	0.015	0.016	42.851	0.002	0.002	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.041	-0.008	43.620	0.004	0.004	0.000	0.000	0.000	0.000
186	A	207	THR	0	-0.021	-0.023	46.282	0.001	0.001	0.000	0.000	0.000	0.000
187	A	208	THR	0	-0.049	-0.021	47.953	0.004	0.004	0.000	0.000	0.000	0.000
188	A	209	GLU	-1	-0.919	-0.958	44.873	-0.088	-0.088	0.000	0.000	0.000	0.000
189	A	210	LEU	0	0.000	-0.008	39.565	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	GLU	-1	-0.839	-0.934	40.133	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	212	GLY	0	-0.033	-0.019	43.379	0.005	0.005	0.000	0.000	0.000	0.000
192	A	213	VAL	0	-0.034	-0.009	45.090	0.004	0.004	0.000	0.000	0.000	0.000
193	A	214	ASN	0	0.055	0.030	44.435	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.020	0.005	38.170	0.002	0.002	0.000	0.000	0.000	0.000
195	A	216	ILE	0	0.021	0.029	41.555	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	ASP	-1	-0.902	-0.951	44.123	-0.101	-0.101	0.000	0.000	0.000	0.000
197	A	218	ALA	0	-0.065	-0.028	44.171	0.004	0.004	0.000	0.000	0.000	0.000
198	A	219	THR	0	-0.024	-0.032	40.223	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.839	0.906	43.510	0.119	0.119	0.000	0.000	0.000	0.000
200	A	221	PRO	0	-0.061	-0.031	45.559	0.000	0.000	0.000	0.000	0.000	0.000
201	A	222	LEU	0	-0.040	-0.012	43.869	0.003	0.003	0.000	0.000	0.000	0.000
202	A	223	ILE	0	-0.043	-0.008	40.694	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.044	-0.036	43.894	0.006	0.006	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.832	-0.920	43.371	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	226	PRO	0	-0.029	-0.027	44.900	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	227	PHE	0	-0.040	-0.015	43.251	0.001	0.001	0.000	0.000	0.000	0.000
207	A	228	GLU	-1	-0.802	-0.914	39.690	-0.157	-0.157	0.000	0.000	0.000	0.000
208	A	229	ALA	0	-0.041	-0.021	41.521	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	230	HIS	0	-0.030	-0.021	43.803	0.005	0.005	0.000	0.000	0.000	0.000
210	A	231	GLU	-1	-0.946	-0.956	39.116	-0.181	-0.181	0.000	0.000	0.000	0.000
211	A	232	VAL	0	-0.040	-0.027	37.974	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	233	ASP	-1	-0.809	-0.895	39.941	-0.129	-0.129	0.000	0.000	0.000	0.000
213	A	234	GLU	-1	-0.872	-0.932	41.071	-0.144	-0.144	0.000	0.000	0.000	0.000
214	A	235	HIS	0	0.053	0.057	33.797	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.004	-0.018	37.807	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.054	-0.045	39.267	0.003	0.003	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.906	-0.942	38.275	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.134	-0.063	33.331	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.078	-0.030	37.270	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	241	ALA	0	0.022	0.020	39.927	0.008	0.008	0.000	0.000	0.000	0.000
221	A	242	GLY	0	-0.090	-0.040	37.179	0.003	0.003	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.946	-0.964	36.403	-0.186	-0.186	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.054	0.019	35.618	0.004	0.004	0.000	0.000	0.000	0.000
224	A	245	LYS	1	0.786	0.880	29.734	0.285	0.285	0.000	0.000	0.000	0.000
225	A	246	GLY	0	0.010	0.002	29.060	0.012	0.012	0.000	0.000	0.000	0.000
226	A	247	MET	0	-0.035	-0.010	29.409	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	248	ARG	1	0.830	0.872	22.715	0.439	0.439	0.000	0.000	0.000	0.000
228	A	249	MET	0	0.027	0.026	30.078	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.900	-0.955	32.519	-0.201	-0.201	0.000	0.000	0.000	0.000
230	A	251	VAL	0	0.038	0.031	34.147	0.004	0.004	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.785	-0.862	37.833	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	253	ALA	0	-0.008	-0.014	40.497	0.002	0.002	0.000	0.000	0.000	0.000
233	A	254	GLY	0	0.053	0.030	42.816	0.001	0.001	0.000	0.000	0.000	0.000
234	A	255	GLY	0	-0.090	-0.039	44.162	0.004	0.004	0.000	0.000	0.000	0.000
235	A	256	ALA	0	-0.013	-0.001	39.575	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	257	THR	0	-0.006	-0.032	35.407	0.001	0.001	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.044	-0.014	34.798	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	259	LEU	0	-0.026	-0.010	28.145	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	260	LEU	0	0.022	0.011	31.856	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	ARG	1	0.806	0.858	23.239	0.374	0.374	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.017	-0.011	29.882	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	263	LEU	0	-0.058	-0.032	25.140	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	264	PRO	0	0.089	0.044	29.512	0.015	0.015	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.045	-0.018	29.467	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	266	VAL	0	0.009	-0.006	31.442	0.017	0.017	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.018	-0.004	31.580	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	268	ALA	0	-0.043	-0.039	32.936	0.014	0.014	0.000	0.000	0.000	0.000
248	A	269	GLY	0	-0.019	-0.003	34.631	0.012	0.012	0.000	0.000	0.000	0.000
249	A	270	ARG	1	0.944	0.978	36.674	0.138	0.138	0.000	0.000	0.000	0.000
250	A	271	ASN	0	0.058	0.026	36.249	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	272	VAL	0	-0.069	-0.050	34.213	0.013	0.013	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.042	0.037	36.752	0.006	0.006	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.017	0.007	33.236	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	275	ALA	0	-0.003	0.008	29.788	0.013	0.013	0.000	0.000	0.000	0.000
255	A	276	ILE	0	0.015	0.001	31.288	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.062	-0.037	25.920	0.008	0.008	0.000	0.000	0.000	0.000
257	A	278	ILE	0	-0.007	-0.004	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.866	0.928	26.492	0.234	0.234	0.000	0.000	0.000	0.000
259	A	280	ASP	-1	-0.795	-0.876	31.493	-0.137	-0.137	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.073	-0.047	30.289	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	282	THR	0	0.055	0.003	33.252	0.001	0.001	0.000	0.000	0.000	0.000
262	A	283	GLU	-1	-0.907	-0.946	35.135	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	284	VAL	0	-0.096	-0.058	29.159	0.001	0.001	0.000	0.000	0.000	0.000
264	A	285	LYS	1	0.815	0.938	32.129	0.153	0.153	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.863	0.928	34.474	0.108	0.108	0.000	0.000	0.000	0.000

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