FMO DATABASE

FMODB ID: MN67Z

Calculation Name: 2YMQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name: aspartic acid-4-carboxyethyl ester

ligand 3-letter code: ASL

PDB ID: 2YMQ

Chain ID: B

ChEMBL ID:

UniProt ID: R4GRT2

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	225
LigandCharge	ASL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2671621.108335
FMO2-HF: Nuclear repulsion	2585886.410008
FMO2-HF: Total energy	-85734.698327
FMO2-MP2: Total energy	-85986.832459

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(B:12:SER)

Summations of interaction energy for fragment #1(B:12: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.
-19.194	-11.016	6.303	-5.845	-8.639	-0.046

Interaction energy analysis for fragmet #1(B:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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	B	14	ILE	0	-0.025	-0.019	3.853	-2.366	-0.989	-0.017	-0.720	-0.641	0.002
4	B	15	LEU	0	-0.024	-0.004	6.019	0.126	0.126	0.000	0.000	0.000	0.000
5	B	16	VAL	0	0.022	0.009	8.520	0.159	0.159	0.000	0.000	0.000	0.000
6	B	17	PHE	0	0.120	0.129	9.910	0.056	0.056	0.000	0.000	0.000	0.000
7	B	18	ASL	0	-0.794	-0.885	14.445	0.324	0.324	0.000	0.000	0.000	0.000
8	B	19	VAL	-1	-0.078	-0.132	18.695	-0.435	-0.435	0.000	0.000	0.000	0.000
9	B	20	ASN	0	-0.023	0.006	20.160	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	21	GLU	-1	-0.796	-0.873	22.970	-0.271	-0.271	0.000	0.000	0.000	0.000
11	B	22	THR	0	0.014	-0.023	17.212	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	23	LEU	0	-0.013	-0.003	15.569	-0.042	-0.042	0.000	0.000	0.000	0.000
13	B	24	LEU	0	0.000	-0.006	19.594	0.002	0.002	0.000	0.000	0.000	0.000
14	B	25	ASP	-1	-0.795	-0.883	23.207	-0.271	-0.271	0.000	0.000	0.000	0.000
15	B	26	LEU	0	0.064	0.014	26.167	0.024	0.024	0.000	0.000	0.000	0.000
16	B	27	THR	0	-0.086	-0.046	28.667	0.026	0.026	0.000	0.000	0.000	0.000
17	B	28	SER	0	0.002	-0.001	29.637	0.020	0.020	0.000	0.000	0.000	0.000
18	B	29	LEU	0	0.006	-0.021	31.206	0.014	0.014	0.000	0.000	0.000	0.000
19	B	30	SER	0	-0.021	-0.017	34.179	0.013	0.013	0.000	0.000	0.000	0.000
20	B	31	PRO	0	-0.024	-0.009	36.146	0.009	0.009	0.000	0.000	0.000	0.000
21	B	32	LEU	0	0.010	0.023	37.572	0.007	0.007	0.000	0.000	0.000	0.000
22	B	33	PHE	0	-0.007	-0.015	35.722	0.007	0.007	0.000	0.000	0.000	0.000
23	B	34	GLU	-1	-0.945	-0.972	40.223	-0.117	-0.117	0.000	0.000	0.000	0.000
24	B	35	ARG	1	0.784	0.886	42.375	0.106	0.106	0.000	0.000	0.000	0.000
25	B	36	VAL	0	-0.050	-0.020	43.117	0.005	0.005	0.000	0.000	0.000	0.000
26	B	37	PHE	0	-0.031	-0.022	41.301	0.005	0.005	0.000	0.000	0.000	0.000
27	B	38	GLY	0	-0.004	0.015	45.210	0.003	0.003	0.000	0.000	0.000	0.000
28	B	39	ASP	-1	-0.794	-0.904	42.129	-0.121	-0.121	0.000	0.000	0.000	0.000
29	B	40	ALA	0	0.035	0.016	38.002	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	41	LYS	1	0.833	0.902	37.612	0.115	0.115	0.000	0.000	0.000	0.000
31	B	42	VAL	0	0.030	0.029	37.846	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	43	LEU	0	-0.005	0.013	31.974	0.001	0.001	0.000	0.000	0.000	0.000
33	B	44	ARG	1	0.849	0.907	29.109	0.212	0.212	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.820	-0.872	34.819	-0.105	-0.105	0.000	0.000	0.000	0.000
35	B	46	TRP	0	0.018	-0.013	32.420	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	47	PHE	0	0.001	0.005	27.015	0.000	0.000	0.000	0.000	0.000	0.000
37	B	48	PRO	0	-0.002	-0.006	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	49	GLU	-1	-0.847	-0.926	32.910	-0.093	-0.093	0.000	0.000	0.000	0.000
39	B	50	LEU	0	-0.036	-0.002	31.242	0.007	0.007	0.000	0.000	0.000	0.000
40	B	51	ILE	0	-0.002	0.000	27.913	0.004	0.004	0.000	0.000	0.000	0.000
41	B	52	LEU	0	0.003	0.036	31.111	0.007	0.007	0.000	0.000	0.000	0.000
42	B	53	TYR	0	0.028	-0.008	33.794	0.012	0.012	0.000	0.000	0.000	0.000
43	B	54	SER	0	-0.073	-0.041	30.288	0.005	0.005	0.000	0.000	0.000	0.000
44	B	55	GLN	0	0.040	-0.002	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	56	THR	0	0.004	0.014	32.000	0.011	0.011	0.000	0.000	0.000	0.000
46	B	57	LEU	0	-0.033	-0.015	34.366	0.009	0.009	0.000	0.000	0.000	0.000
47	B	58	THR	0	-0.005	0.007	29.606	0.008	0.008	0.000	0.000	0.000	0.000
48	B	59	LEU	0	-0.051	-0.033	32.951	0.009	0.009	0.000	0.000	0.000	0.000
49	B	60	THR	0	-0.071	-0.036	34.874	0.007	0.007	0.000	0.000	0.000	0.000
50	B	61	GLY	0	-0.028	0.004	35.792	0.005	0.005	0.000	0.000	0.000	0.000
51	B	62	LEU	0	-0.047	-0.018	36.485	0.004	0.004	0.000	0.000	0.000	0.000
52	B	63	TYR	0	0.013	-0.021	29.928	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	64	ARG	1	0.825	0.903	34.385	0.057	0.057	0.000	0.000	0.000	0.000
54	B	65	PRO	0	0.042	0.015	31.935	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	66	PHE	0	0.075	0.038	28.468	0.000	0.000	0.000	0.000	0.000	0.000
56	B	67	GLY	0	0.002	0.001	31.341	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	68	GLU	-1	-0.829	-0.902	33.272	-0.062	-0.062	0.000	0.000	0.000	0.000
58	B	69	ILE	0	0.016	0.011	32.797	0.003	0.003	0.000	0.000	0.000	0.000
59	B	70	ALA	0	-0.007	-0.010	33.111	0.000	0.000	0.000	0.000	0.000	0.000
60	B	71	ALA	0	-0.004	-0.006	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	72	ALA	0	0.066	0.036	38.514	0.002	0.002	0.000	0.000	0.000	0.000
62	B	73	VAL	0	0.004	-0.004	36.668	0.003	0.003	0.000	0.000	0.000	0.000
63	B	74	PHE	0	-0.032	-0.014	38.340	0.000	0.000	0.000	0.000	0.000	0.000
64	B	75	GLU	-1	-0.882	-0.960	40.026	-0.074	-0.074	0.000	0.000	0.000	0.000
65	B	76	MET	0	-0.042	-0.001	40.565	0.004	0.004	0.000	0.000	0.000	0.000
66	B	77	VAL	0	0.005	0.001	39.431	0.002	0.002	0.000	0.000	0.000	0.000
67	B	78	ALA	0	0.016	-0.009	42.832	0.001	0.001	0.000	0.000	0.000	0.000
68	B	79	ALA	0	-0.012	-0.006	45.263	0.003	0.003	0.000	0.000	0.000	0.000
69	B	80	ASN	0	-0.008	-0.006	43.671	0.007	0.007	0.000	0.000	0.000	0.000
70	B	81	HIS	1	0.744	0.854	43.045	0.096	0.096	0.000	0.000	0.000	0.000
71	B	82	GLN	0	-0.069	-0.026	47.798	0.003	0.003	0.000	0.000	0.000	0.000
72	B	83	ALA	0	0.005	0.021	46.920	0.002	0.002	0.000	0.000	0.000	0.000
73	B	84	LYS	1	0.936	0.960	48.544	0.064	0.064	0.000	0.000	0.000	0.000
74	B	85	VAL	0	0.047	0.025	44.383	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	86	THR	0	-0.083	-0.045	46.667	0.005	0.005	0.000	0.000	0.000	0.000
76	B	87	PRO	0	0.040	-0.013	45.562	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	88	ASP	-1	-0.862	-0.920	44.182	-0.081	-0.081	0.000	0.000	0.000	0.000
78	B	89	ASP	-1	-0.779	-0.877	42.852	-0.095	-0.095	0.000	0.000	0.000	0.000
79	B	90	ILE	0	0.008	0.021	40.379	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	91	ALA	0	-0.017	-0.012	39.324	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	92	GLU	-1	-0.796	-0.887	38.522	-0.126	-0.126	0.000	0.000	0.000	0.000
82	B	93	LEU	0	0.014	0.005	35.293	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	94	LYS	1	0.961	0.988	34.716	0.088	0.088	0.000	0.000	0.000	0.000
84	B	95	THR	0	-0.020	-0.012	33.571	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	96	ARG	1	0.840	0.911	32.974	0.136	0.136	0.000	0.000	0.000	0.000
86	B	97	LEU	0	0.015	0.010	29.498	-0.014	-0.014	0.000	0.000	0.000	0.000
87	B	98	THR	0	-0.090	-0.044	28.859	-0.012	-0.012	0.000	0.000	0.000	0.000
88	B	99	SER	0	-0.019	-0.017	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	100	MET	0	-0.041	0.019	25.988	0.000	0.000	0.000	0.000	0.000	0.000
90	B	101	PRO	0	0.042	0.030	26.029	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	102	ALA	0	0.059	0.016	20.892	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	103	TYR	0	-0.046	-0.017	21.285	0.033	0.033	0.000	0.000	0.000	0.000
93	B	104	PRO	0	-0.002	-0.016	21.324	-0.036	-0.036	0.000	0.000	0.000	0.000
94	B	105	ASP	-1	-0.779	-0.895	18.923	-0.611	-0.611	0.000	0.000	0.000	0.000
95	B	106	VAL	0	0.007	0.015	16.170	-0.086	-0.086	0.000	0.000	0.000	0.000
96	B	107	ALA	0	0.039	0.020	15.540	-0.102	-0.102	0.000	0.000	0.000	0.000
97	B	108	PRO	0	0.003	0.008	15.322	-0.085	-0.085	0.000	0.000	0.000	0.000
98	B	109	ALA	0	0.023	0.015	13.124	-0.119	-0.119	0.000	0.000	0.000	0.000
99	B	110	LEU	0	-0.006	-0.011	11.079	-0.276	-0.276	0.000	0.000	0.000	0.000
100	B	111	THR	0	0.001	-0.001	10.421	-0.178	-0.178	0.000	0.000	0.000	0.000
101	B	112	ARG	1	0.829	0.897	10.225	1.085	1.085	0.000	0.000	0.000	0.000
102	B	113	LEU	0	-0.029	-0.004	6.888	-0.405	-0.405	0.000	0.000	0.000	0.000
103	B	114	GLN	0	0.001	0.002	5.733	-1.138	-1.138	0.000	0.000	0.000	0.000
104	B	115	ASP	-1	-0.926	-0.961	6.590	-1.565	-1.565	0.000	0.000	0.000	0.000
105	B	116	ALA	0	-0.085	-0.034	4.364	0.392	0.475	-0.001	-0.025	-0.057	0.000
106	B	117	GLY	0	0.013	0.004	2.459	-9.581	-6.333	0.808	-2.087	-1.969	-0.023
107	B	118	PHE	0	-0.058	-0.030	2.323	-5.494	-2.048	3.120	-2.714	-3.854	-0.024
108	B	119	ARG	1	0.839	0.888	3.089	1.498	0.947	0.032	0.787	-0.267	-0.001
109	B	120	LEU	0	-0.002	0.001	6.058	-0.202	-0.202	0.000	0.000	0.000	0.000
110	B	121	VAL	0	0.014	0.010	9.074	0.240	0.240	0.000	0.000	0.000	0.000
111	B	122	THR	0	-0.021	-0.006	12.303	-0.074	-0.074	0.000	0.000	0.000	0.000
112	B	123	LEU	0	0.021	0.009	15.598	0.064	0.064	0.000	0.000	0.000	0.000
113	B	124	THR	0	-0.045	-0.031	18.150	-0.014	-0.014	0.000	0.000	0.000	0.000
114	B	125	ASN	0	0.072	-0.004	21.617	0.039	0.039	0.000	0.000	0.000	0.000
115	B	126	SER	0	-0.030	-0.020	24.805	0.023	0.023	0.000	0.000	0.000	0.000
116	B	127	ALA	0	0.013	0.008	25.621	0.002	0.002	0.000	0.000	0.000	0.000
117	B	128	PRO	0	0.005	0.000	25.599	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	129	SER	0	-0.041	-0.024	26.925	0.003	0.003	0.000	0.000	0.000	0.000
119	B	130	PRO	0	-0.028	-0.003	28.038	0.002	0.002	0.000	0.000	0.000	0.000
120	B	131	ALA	0	0.042	0.044	27.331	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	132	PRO	0	-0.044	-0.025	26.984	0.011	0.011	0.000	0.000	0.000	0.000
122	B	133	SER	0	0.050	0.002	23.298	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.014	-0.009	24.391	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	135	LEU	0	0.050	0.021	18.409	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.848	-0.928	21.767	-0.208	-0.208	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.783	0.887	23.352	0.170	0.170	0.000	0.000	0.000	0.000
127	B	138	ALA	0	-0.036	-0.011	22.604	0.002	0.002	0.000	0.000	0.000	0.000
128	B	139	GLY	0	-0.010	0.003	22.480	-0.020	-0.020	0.000	0.000	0.000	0.000
129	B	140	ILE	0	-0.004	-0.006	17.421	-0.030	-0.030	0.000	0.000	0.000	0.000
130	B	141	ALA	0	0.011	-0.008	16.950	-0.053	-0.053	0.000	0.000	0.000	0.000
131	B	142	SER	0	-0.023	-0.017	16.829	-0.019	-0.019	0.000	0.000	0.000	0.000
132	B	143	PHE	0	0.011	0.012	12.531	0.025	0.025	0.000	0.000	0.000	0.000
133	B	144	PHE	0	-0.040	-0.019	11.702	-0.136	-0.136	0.000	0.000	0.000	0.000
134	B	145	GLU	-1	-0.804	-0.862	9.124	0.146	0.146	0.000	0.000	0.000	0.000
135	B	146	ALA	0	-0.013	-0.008	13.066	0.106	0.106	0.000	0.000	0.000	0.000
136	B	147	HIS	0	-0.008	0.002	15.333	-0.082	-0.082	0.000	0.000	0.000	0.000
137	B	148	LEU	0	0.004	0.012	15.916	0.047	0.047	0.000	0.000	0.000	0.000
138	B	149	THR	0	-0.005	-0.015	19.432	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	150	VAL	0	0.016	0.012	22.571	0.021	0.021	0.000	0.000	0.000	0.000
140	B	151	HIS	0	0.017	0.022	24.785	0.012	0.012	0.000	0.000	0.000	0.000
141	B	152	SER	0	-0.027	-0.012	24.560	0.004	0.004	0.000	0.000	0.000	0.000
142	B	153	SER	0	0.022	0.010	24.670	0.014	0.014	0.000	0.000	0.000	0.000
143	B	154	GLN	0	-0.071	-0.025	27.220	0.003	0.003	0.000	0.000	0.000	0.000
144	B	155	ARG	1	0.905	0.947	27.922	0.010	0.010	0.000	0.000	0.000	0.000
145	B	156	PHE	0	-0.005	0.000	26.969	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	157	LYS	1	0.795	0.901	19.825	0.294	0.294	0.000	0.000	0.000	0.000
147	B	158	PRO	0	-0.024	-0.006	23.780	0.002	0.002	0.000	0.000	0.000	0.000
148	B	159	HIS	0	0.020	-0.002	24.720	0.013	0.013	0.000	0.000	0.000	0.000
149	B	160	PRO	0	0.085	0.017	23.286	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	161	SER	0	0.010	0.003	22.732	0.009	0.009	0.000	0.000	0.000	0.000
151	B	162	VAL	0	-0.007	0.022	21.124	0.012	0.012	0.000	0.000	0.000	0.000
152	B	163	TYR	0	-0.007	-0.011	17.999	0.011	0.011	0.000	0.000	0.000	0.000
153	B	164	ASP	-1	-0.810	-0.895	18.245	0.080	0.080	0.000	0.000	0.000	0.000
154	B	165	SER	0	-0.002	-0.008	19.451	0.031	0.031	0.000	0.000	0.000	0.000
155	B	166	THR	0	-0.016	-0.015	15.310	0.004	0.004	0.000	0.000	0.000	0.000
156	B	167	ALA	0	-0.006	-0.011	14.614	0.019	0.019	0.000	0.000	0.000	0.000
157	B	168	GLU	-1	-0.954	-0.969	15.256	0.241	0.241	0.000	0.000	0.000	0.000
158	B	169	THR	0	-0.071	-0.037	17.072	0.036	0.036	0.000	0.000	0.000	0.000
159	B	170	LEU	0	-0.066	-0.037	11.633	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	171	GLY	0	-0.029	0.007	12.545	0.124	0.124	0.000	0.000	0.000	0.000
161	B	172	ALA	0	-0.039	-0.012	10.603	0.175	0.175	0.000	0.000	0.000	0.000
162	B	173	LYS	1	0.957	0.962	11.364	-1.226	-1.226	0.000	0.000	0.000	0.000
163	B	174	PRO	0	0.011	-0.003	11.656	0.009	0.009	0.000	0.000	0.000	0.000
164	B	175	GLU	-1	-0.933	-0.969	10.127	0.704	0.704	0.000	0.000	0.000	0.000
165	B	176	GLU	-1	-0.943	-0.964	7.484	1.574	1.574	0.000	0.000	0.000	0.000
166	B	177	LEU	0	-0.013	0.010	7.443	-0.304	-0.304	0.000	0.000	0.000	0.000
167	B	178	CYS	0	-0.021	0.000	8.839	0.039	0.039	0.000	0.000	0.000	0.000
168	B	179	MET	0	-0.026	0.025	10.529	-0.069	-0.069	0.000	0.000	0.000	0.000
169	B	180	ILE	0	0.039	0.021	9.804	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	181	ALA	0	-0.022	-0.026	14.138	0.068	0.068	0.000	0.000	0.000	0.000
171	B	182	CYS	0	-0.018	0.030	17.835	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	183	HIS	1	0.872	0.931	20.715	0.335	0.335	0.000	0.000	0.000	0.000
173	B	184	ILE	0	0.042	0.028	20.905	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	185	TRP	0	0.031	0.010	22.353	0.001	0.001	0.000	0.000	0.000	0.000
175	B	186	ASP	-1	-0.770	-0.866	20.034	-0.284	-0.284	0.000	0.000	0.000	0.000
176	B	187	THR	0	0.014	0.009	16.553	0.004	0.004	0.000	0.000	0.000	0.000
177	B	188	ILE	0	0.009	0.010	18.724	0.016	0.016	0.000	0.000	0.000	0.000
178	B	189	GLY	0	0.025	0.001	21.394	0.026	0.026	0.000	0.000	0.000	0.000
179	B	190	ALA	0	0.013	0.008	16.185	0.031	0.031	0.000	0.000	0.000	0.000
180	B	191	GLN	0	0.022	-0.007	16.225	0.002	0.002	0.000	0.000	0.000	0.000
181	B	192	ALA	0	-0.036	-0.005	18.173	0.043	0.043	0.000	0.000	0.000	0.000
182	B	193	ARG	1	0.742	0.859	18.510	0.006	0.006	0.000	0.000	0.000	0.000
183	B	194	GLY	0	0.005	0.002	17.065	0.048	0.048	0.000	0.000	0.000	0.000
184	B	195	TRP	0	-0.030	-0.012	13.379	0.008	0.008	0.000	0.000	0.000	0.000
185	B	196	ARG	1	0.970	0.981	9.534	0.240	0.240	0.000	0.000	0.000	0.000
186	B	197	GLY	0	-0.016	-0.014	12.837	-0.011	-0.011	0.000	0.000	0.000	0.000
187	B	198	GLY	0	-0.015	-0.018	12.825	-0.043	-0.043	0.000	0.000	0.000	0.000
188	B	199	PHE	0	0.001	-0.016	13.732	0.032	0.032	0.000	0.000	0.000	0.000
189	B	200	VAL	0	0.010	-0.002	16.111	-0.041	-0.041	0.000	0.000	0.000	0.000
190	B	201	ALA	0	-0.015	-0.005	17.882	0.053	0.053	0.000	0.000	0.000	0.000
191	B	202	ARG	1	0.772	0.877	19.296	0.493	0.493	0.000	0.000	0.000	0.000
192	B	203	PRO	0	0.047	0.003	23.604	0.021	0.021	0.000	0.000	0.000	0.000
193	B	204	HIS	0	-0.053	-0.031	27.292	0.013	0.013	0.000	0.000	0.000	0.000
194	B	205	ASN	0	-0.068	-0.035	24.361	0.021	0.021	0.000	0.000	0.000	0.000
195	B	206	THR	0	-0.001	-0.005	24.604	-0.024	-0.024	0.000	0.000	0.000	0.000
196	B	207	PRO	0	0.023	-0.005	22.003	0.010	0.010	0.000	0.000	0.000	0.000
197	B	208	LEU	0	0.006	0.012	24.360	0.016	0.016	0.000	0.000	0.000	0.000
198	B	209	THR	0	-0.016	-0.012	25.300	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	210	LEU	0	0.003	-0.003	27.345	0.011	0.011	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.015	-0.006	28.025	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	212	GLU	-1	-0.975	-0.991	28.115	-0.049	-0.049	0.000	0.000	0.000	0.000
202	B	213	VAL	0	0.013	0.026	24.594	0.006	0.006	0.000	0.000	0.000	0.000
203	B	214	PRO	0	-0.059	-0.016	20.450	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	215	GLN	0	0.003	-0.005	19.326	0.003	0.003	0.000	0.000	0.000	0.000
205	B	216	PRO	0	-0.013	-0.010	16.756	0.005	0.005	0.000	0.000	0.000	0.000
206	B	217	ASP	-1	-0.859	-0.926	12.889	-0.362	-0.362	0.000	0.000	0.000	0.000
207	B	218	PHE	0	-0.016	-0.001	8.994	-0.084	-0.084	0.000	0.000	0.000	0.000
208	B	219	ILE	0	-0.007	-0.012	13.825	0.049	0.049	0.000	0.000	0.000	0.000
209	B	220	GLY	0	0.005	0.021	16.449	-0.018	-0.018	0.000	0.000	0.000	0.000
210	B	221	ARG	1	0.802	0.846	17.206	0.466	0.466	0.000	0.000	0.000	0.000
211	B	222	ASP	-1	-0.861	-0.918	18.579	-0.556	-0.556	0.000	0.000	0.000	0.000
212	B	223	MET	0	0.006	-0.002	14.013	-0.080	-0.080	0.000	0.000	0.000	0.000
213	B	224	GLY	0	-0.016	0.001	14.099	-0.151	-0.151	0.000	0.000	0.000	0.000
214	B	225	GLU	-1	-0.729	-0.833	14.335	-0.615	-0.615	0.000	0.000	0.000	0.000
215	B	226	LEU	0	0.000	-0.010	11.745	-0.041	-0.041	0.000	0.000	0.000	0.000
216	B	227	ALA	0	-0.005	-0.012	9.979	-0.163	-0.163	0.000	0.000	0.000	0.000
217	B	228	ASP	-1	-0.831	-0.896	9.648	-1.197	-1.197	0.000	0.000	0.000	0.000
218	B	229	GLN	0	-0.051	-0.024	10.845	-0.064	-0.064	0.000	0.000	0.000	0.000
219	B	230	LEU	0	0.010	0.000	6.544	0.046	0.046	0.000	0.000	0.000	0.000
220	B	231	ILE	0	0.023	0.010	6.066	-0.391	-0.391	0.000	0.000	0.000	0.000
221	B	232	ALA	0	-0.031	-0.009	7.132	0.180	0.180	0.000	0.000	0.000	0.000
222	B	233	SER	0	-0.091	-0.059	6.658	0.273	0.273	0.000	0.000	0.000	0.000
223	B	234	LEU	0	-0.011	0.006	2.117	-0.919	-0.344	2.361	-1.086	-1.851	0.000
224	B	235	THR	0	-0.072	-0.035	5.918	0.753	0.753	0.000	0.000	0.000	0.000
225	B	236	ALA	0	-0.033	0.007	9.293	0.145	0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:SER)