FMO DATABASE

FMODB ID: Z6LQN

Calculation Name: 3RE1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RE1

Chain ID: A

ChEMBL ID:

UniProt ID: Q88B90

Base Structure: X-ray

Registration Date: 2023-06-22

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2925082.274626
FMO2-HF: Nuclear repulsion	2832090.778307
FMO2-HF: Total energy	-92991.49632
FMO2-MP2: Total energy	-93269.32407

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.
-8.044	-18.769	32.291	-11.652	-9.916	-0.035

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 : 0.027 / q_NPA : -0.014

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	TRP	0	0.012	0.005	2.452	-3.731	0.029	0.685	-1.936	-2.509	0.006
4	A	5	ARG	1	0.864	0.948	4.223	-0.765	-0.644	-0.001	-0.014	-0.106	0.000
5	A	6	LEU	0	0.019	0.014	6.336	0.445	0.445	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.044	0.026	8.811	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.050	-0.032	11.105	0.041	0.041	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.065	0.006	14.344	0.032	0.032	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.858	0.959	15.095	0.504	0.504	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.059	0.025	19.607	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.060	0.025	20.530	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.877	-0.943	20.362	-0.405	-0.405	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.953	-0.985	19.570	-0.368	-0.368	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.050	-0.036	15.731	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.080	0.048	15.517	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.009	0.001	16.111	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.048	-0.026	12.304	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.001	0.003	11.778	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.914	0.969	11.044	0.472	0.472	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.006	0.008	11.421	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.037	-0.028	7.299	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.036	0.028	7.143	-0.680	-0.680	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.914	-0.967	7.693	-1.742	-1.742	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.053	-0.017	7.247	0.263	0.263	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.049	-0.021	4.035	-0.691	-0.430	-0.001	-0.061	-0.199	0.000
26	A	27	ILE	0	-0.069	-0.014	1.845	-2.599	-17.734	31.606	-9.597	-6.875	-0.041
27	A	28	PHE	0	0.018	0.024	3.822	1.420	1.560	0.003	-0.038	-0.106	0.000
28	A	29	SER	0	-0.014	-0.021	6.551	0.148	0.148	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.087	0.050	9.648	0.116	0.116	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.005	-0.010	13.277	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.021	0.000	16.181	0.035	0.035	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.005	0.016	19.074	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.014	-0.003	20.344	0.026	0.026	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.040	-0.027	22.612	0.026	0.026	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.875	-0.934	24.603	-0.258	-0.258	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.108	-0.066	27.253	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.900	-0.948	29.550	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.006	-0.005	33.169	0.007	0.007	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.029	0.023	35.987	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.024	0.002	39.159	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.043	0.017	42.045	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.008	-0.037	44.726	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.018	0.009	47.377	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.068	0.029	49.291	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.002	-0.054	42.781	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.897	0.963	46.435	0.074	0.074	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.021	0.007	48.591	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.024	0.038	45.477	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.006	-0.009	44.332	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.028	0.020	47.263	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.904	-0.953	50.714	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.002	0.011	44.591	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.000	0.006	48.239	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.051	-0.015	50.630	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.128	-0.050	46.409	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.013	0.008	47.559	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.022	-0.025	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.041	0.050	39.798	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.032	-0.009	35.829	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.052	0.028	33.526	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.031	-0.018	30.397	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.035	0.040	28.537	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.998	0.985	22.982	0.295	0.295	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.014	-0.007	27.677	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.004	0.019	30.670	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.087	0.017	32.326	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.947	0.973	28.133	0.212	0.212	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.016	0.010	33.632	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.020	0.006	36.614	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.014	-0.017	36.484	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.917	-0.960	37.704	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.005	0.004	40.436	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.054	-0.030	41.294	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.849	-0.913	42.869	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.895	-0.903	44.749	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.109	-0.058	46.779	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.036	-0.036	47.266	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.027	-0.013	48.369	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.005	-0.011	48.346	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.019	0.018	44.177	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.021	0.004	44.658	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.016	0.003	46.116	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.015	-0.022	45.149	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.005	0.000	43.485	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.034	0.023	38.700	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.034	-0.027	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.032	0.017	31.881	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.017	-0.017	28.547	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.023	0.005	27.438	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.069	0.024	27.248	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.033	-0.008	25.222	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.018	-0.036	27.306	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.040	0.022	30.030	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.050	0.013	30.325	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.039	0.005	28.833	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.001	-0.010	32.930	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.032	-0.008	35.409	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.910	-0.956	33.544	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.142	-0.074	36.906	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.024	0.016	39.535	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.029	-0.010	39.138	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.844	-0.913	40.374	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.036	-0.035	36.790	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.020	-0.010	36.700	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.009	-0.017	31.174	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.007	0.014	30.770	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.032	0.000	32.873	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.015	-0.009	33.828	0.001	0.001	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.013	-0.010	35.325	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.906	-0.959	37.274	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	119	HIS	0	0.009	0.008	37.036	0.006	0.006	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.024	0.012	38.892	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.896	0.959	40.798	0.079	0.079	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.006	0.001	38.972	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.927	0.946	42.218	0.050	0.050	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.004	-0.004	44.551	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.007	0.012	45.228	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.030	-0.022	42.793	0.001	0.001	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.057	-0.007	47.217	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.015	-0.006	49.887	0.001	0.001	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.029	0.003	51.921	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.045	0.013	52.935	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.010	0.012	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.889	0.940	47.784	0.053	0.053	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.004	-0.008	42.023	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.013	0.022	42.254	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	ILE	0	-0.041	-0.016	36.873	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	136	MET	0	0.040	0.025	37.656	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.850	0.904	33.996	0.083	0.083	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.030	0.030	33.106	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.037	-0.003	34.057	0.009	0.009	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.950	-0.956	32.639	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	141	GLY	0	-0.030	-0.025	31.909	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.905	0.946	25.563	0.134	0.134	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.737	-0.858	32.694	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.074	-0.017	32.576	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.044	0.018	35.038	0.003	0.003	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.067	0.035	36.732	0.003	0.003	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.887	-0.944	39.002	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	148	GLN	0	-0.007	-0.016	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.029	-0.021	40.288	0.002	0.002	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.908	0.954	42.082	0.059	0.059	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.915	-0.934	43.732	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.829	0.927	41.769	0.054	0.054	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.008	-0.005	46.653	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.036	-0.002	45.230	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.015	-0.017	46.164	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.015	-0.021	41.233	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.818	-0.883	44.179	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	158	TYR	0	-0.088	-0.084	38.192	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	159	LEU	0	0.050	0.022	40.369	0.003	0.003	0.000	0.000	0.000	0.000
152	A	160	PRO	0	-0.045	-0.025	37.970	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.045	0.009	36.300	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.091	-0.098	30.807	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.978	0.985	34.079	0.110	0.110	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.899	0.956	25.734	0.185	0.185	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.028	0.017	29.421	0.014	0.014	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.020	-0.019	25.472	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	167	PRO	0	-0.054	-0.011	25.216	0.011	0.011	0.000	0.000	0.000	0.000
160	A	168	GLN	0	0.050	0.033	27.920	0.001	0.001	0.000	0.000	0.000	0.000
161	A	169	HIS	0	-0.016	-0.019	23.208	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.003	0.010	27.528	0.014	0.014	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.054	0.020	27.010	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.066	0.041	25.899	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.065	-0.063	23.288	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.009	0.003	18.793	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.099	0.038	19.370	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	176	GLN	0	0.025	0.014	19.741	0.008	0.008	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.845	0.921	16.546	0.377	0.377	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.008	-0.020	14.502	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.878	-0.921	15.136	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.021	-0.003	16.390	0.011	0.011	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.914	-0.961	13.042	-0.497	-0.497	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.880	0.935	10.719	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.031	-0.014	10.343	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	184	ASN	0	-0.013	-0.004	6.827	-0.232	-0.232	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.052	0.025	9.408	0.147	0.147	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.010	0.000	10.366	-0.133	-0.133	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.036	0.032	10.983	0.037	0.037	0.000	0.000	0.000	0.000
180	A	188	VAL	0	0.024	0.037	13.896	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	189	SER	0	-0.012	-0.021	17.200	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	SER	0	-0.015	-0.023	19.101	0.021	0.021	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.055	0.025	22.360	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.042	0.021	24.829	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	193	GLY	0	-0.041	-0.037	22.247	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	194	PHE	0	0.009	0.024	20.680	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	195	GLU	-1	-0.845	-0.926	22.461	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	196	HIS	1	0.874	0.922	24.593	0.125	0.125	0.000	0.000	0.000	0.000
189	A	197	LEU	0	0.029	0.023	18.704	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.036	0.012	22.657	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.022	0.000	24.605	0.007	0.007	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.000	-0.009	23.119	0.008	0.008	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.035	0.000	22.499	0.003	0.003	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.042	0.019	23.988	0.009	0.009	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.917	-0.972	26.853	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	204	SER	0	-0.022	-0.008	23.491	0.010	0.010	0.000	0.000	0.000	0.000
197	A	205	TRP	0	-0.049	-0.042	20.146	0.004	0.004	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.001	-0.004	22.903	0.008	0.008	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.859	-0.915	21.302	0.077	0.077	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.033	-0.031	17.975	0.013	0.013	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.010	0.008	17.931	0.004	0.004	0.000	0.000	0.000	0.000
202	A	210	GLY	0	-0.051	-0.032	18.469	0.010	0.010	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.038	-0.013	13.262	0.050	0.050	0.000	0.000	0.000	0.000
204	A	212	PRO	0	-0.029	-0.008	10.572	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.025	0.022	12.871	-0.082	-0.082	0.000	0.000	0.000	0.000
206	A	214	PHE	0	0.001	-0.010	8.846	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.003	-0.001	13.971	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.027	-0.012	17.222	0.003	0.003	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.012	-0.014	18.849	0.008	0.008	0.000	0.000	0.000	0.000
210	A	218	PRO	0	0.139	0.075	21.633	0.003	0.003	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.938	0.973	23.725	0.082	0.082	0.000	0.000	0.000	0.000
212	A	220	VAL	0	-0.013	-0.018	20.823	0.003	0.003	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.029	0.015	21.251	0.003	0.003	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.013	-0.007	22.117	0.012	0.012	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.011	-0.005	25.010	0.004	0.004	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.005	0.003	21.221	0.003	0.003	0.000	0.000	0.000	0.000
217	A	225	GLN	0	0.004	-0.013	22.828	0.001	0.001	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.014	0.005	24.631	0.008	0.008	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.004	0.000	24.707	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.027	0.022	25.216	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.034	-0.014	19.695	0.012	0.012	0.000	0.000	0.000	0.000
222	A	230	ARG	1	0.887	0.935	20.189	-0.086	-0.086	0.000	0.000	0.000	0.000
223	A	231	ASN	0	0.005	0.012	13.449	0.004	0.004	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.002	0.002	15.933	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	233	ILE	0	-0.012	-0.001	12.170	0.016	0.016	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.874	-0.950	15.336	-0.125	-0.125	0.000	0.000	0.000	0.000
227	A	235	CYS	0	-0.030	-0.008	13.953	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.971	0.983	15.637	0.073	0.073	0.000	0.000	0.000	0.000
229	A	237	GLY	0	-0.008	-0.002	18.871	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	238	ALA	0	-0.007	-0.019	17.113	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.016	-0.008	17.094	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.108	0.033	12.847	0.009	0.009	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.036	0.025	12.087	-0.064	-0.064	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.005	0.004	12.435	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.027	0.023	9.294	0.075	0.075	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.057	0.025	7.539	0.048	0.048	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.113	-0.063	8.675	0.129	0.129	0.000	0.000	0.000	0.000
238	A	246	ALA	0	0.032	0.020	11.034	0.119	0.119	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.019	-0.016	5.201	0.098	0.098	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.913	0.954	6.997	0.634	0.634	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.944	-0.964	7.838	0.308	0.308	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.088	-0.036	8.659	0.032	0.032	0.000	0.000	0.000	0.000
243	A	251	PRO	0	0.008	0.007	8.693	0.315	0.315	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.041	0.019	4.723	-0.545	-0.417	-0.001	-0.006	-0.121	0.000
245	A	253	PRO	0	-0.058	-0.031	5.720	-0.424	-0.424	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.013	0.016	8.834	0.002	0.002	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.028	-0.011	12.518	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.846	0.922	12.272	-0.092	-0.092	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.008	0.016	15.623	0.015	0.015	0.000	0.000	0.000	0.000
250	A	258	TYR	0	0.008	-0.008	16.811	-0.004	-0.004	0.000	0.000	0.000	0.000

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