FMO DATABASE

FMODB ID: 49Y3N

Calculation Name: 4EGJ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGJ

Chain ID: D

ChEMBL ID:

UniProt ID: Q13TZ4

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	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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2931060.594657
FMO2-HF: Nuclear repulsion	2839772.557001
FMO2-HF: Total energy	-91288.037656
FMO2-MP2: Total energy	-91557.710163

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(D:3:SER)

Summations of interaction energy for fragment #1(D:3: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.
0.405	2.02	-0.014	-0.736	-0.864	0.001

Interaction energy analysis for fragmet #1(D:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.011

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	D	5	ASP	-1	-0.804	-0.887	3.882	0.648	2.139	-0.015	-0.711	-0.765	0.001
4	D	6	PRO	0	0.052	0.023	6.508	0.156	0.156	0.000	0.000	0.000	0.000
5	D	7	LYS	1	0.950	0.965	8.796	-0.196	-0.196	0.000	0.000	0.000	0.000
6	D	8	GLN	0	-0.071	-0.046	9.029	-0.053	-0.053	0.000	0.000	0.000	0.000
7	D	9	PHE	0	-0.003	-0.006	6.303	-0.071	-0.071	0.000	0.000	0.000	0.000
8	D	10	GLY	0	0.005	0.018	11.737	-0.073	-0.073	0.000	0.000	0.000	0.000
9	D	11	LYS	1	0.813	0.915	14.665	-0.220	-0.220	0.000	0.000	0.000	0.000
10	D	12	VAL	0	-0.014	-0.018	12.882	0.000	0.000	0.000	0.000	0.000	0.000
11	D	13	ALA	0	0.019	0.009	16.354	-0.024	-0.024	0.000	0.000	0.000	0.000
12	D	14	VAL	0	-0.019	-0.015	16.206	0.064	0.064	0.000	0.000	0.000	0.000
13	D	15	LEU	0	0.007	0.007	18.791	-0.043	-0.043	0.000	0.000	0.000	0.000
14	D	16	LEU	0	-0.028	-0.013	21.627	0.020	0.020	0.000	0.000	0.000	0.000
15	D	17	GLY	0	0.051	0.017	23.617	-0.018	-0.018	0.000	0.000	0.000	0.000
16	D	18	GLY	0	0.038	0.011	27.181	-0.003	-0.003	0.000	0.000	0.000	0.000
17	D	19	ASN	0	-0.025	-0.013	29.332	-0.004	-0.004	0.000	0.000	0.000	0.000
18	D	20	SER	0	-0.030	-0.003	29.008	-0.012	-0.012	0.000	0.000	0.000	0.000
19	D	21	ALA	0	0.025	0.007	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
20	D	22	GLU	-1	-0.876	-0.953	28.269	0.185	0.185	0.000	0.000	0.000	0.000
21	D	23	ARG	1	0.794	0.888	28.297	-0.175	-0.175	0.000	0.000	0.000	0.000
22	D	24	GLU	-1	-0.880	-0.953	27.965	0.189	0.189	0.000	0.000	0.000	0.000
23	D	25	VAL	0	-0.036	-0.024	24.736	0.011	0.011	0.000	0.000	0.000	0.000
24	D	26	SER	0	0.016	-0.005	23.845	0.020	0.020	0.000	0.000	0.000	0.000
25	D	27	LEU	0	0.012	0.004	23.266	0.031	0.031	0.000	0.000	0.000	0.000
26	D	28	ASN	0	-0.023	-0.010	23.556	0.022	0.022	0.000	0.000	0.000	0.000
27	D	29	SER	0	-0.020	-0.028	20.101	0.017	0.017	0.000	0.000	0.000	0.000
28	D	30	GLY	0	0.050	0.012	18.994	0.045	0.045	0.000	0.000	0.000	0.000
29	D	31	ARG	1	0.889	0.943	18.995	-0.240	-0.240	0.000	0.000	0.000	0.000
30	D	32	LEU	0	0.006	0.009	17.400	0.010	0.010	0.000	0.000	0.000	0.000
31	D	33	VAL	0	0.007	0.008	14.204	0.061	0.061	0.000	0.000	0.000	0.000
32	D	34	LEU	0	-0.028	-0.009	14.129	0.089	0.089	0.000	0.000	0.000	0.000
33	D	35	GLN	0	-0.076	-0.034	15.262	0.006	0.006	0.000	0.000	0.000	0.000
34	D	36	GLY	0	0.058	0.029	12.489	0.026	0.026	0.000	0.000	0.000	0.000
35	D	37	LEU	0	-0.021	-0.018	9.585	0.194	0.194	0.000	0.000	0.000	0.000
36	D	38	ARG	1	0.806	0.889	11.065	-0.365	-0.365	0.000	0.000	0.000	0.000
37	D	39	ASP	-1	-0.855	-0.919	12.329	0.487	0.487	0.000	0.000	0.000	0.000
38	D	40	ALA	0	-0.102	-0.040	7.153	0.014	0.014	0.000	0.000	0.000	0.000
39	D	41	GLY	0	0.000	-0.009	8.516	0.226	0.226	0.000	0.000	0.000	0.000
40	D	42	ILE	0	-0.027	-0.014	7.489	-0.105	-0.105	0.000	0.000	0.000	0.000
41	D	43	ASP	-1	-0.798	-0.871	11.589	0.303	0.303	0.000	0.000	0.000	0.000
42	D	44	ALA	0	-0.008	0.000	13.999	-0.029	-0.029	0.000	0.000	0.000	0.000
43	D	45	HIS	0	-0.037	-0.041	15.888	-0.061	-0.061	0.000	0.000	0.000	0.000
44	D	46	PRO	0	-0.011	0.003	19.623	0.023	0.023	0.000	0.000	0.000	0.000
45	D	47	PHE	0	-0.017	-0.026	21.806	-0.022	-0.022	0.000	0.000	0.000	0.000
46	D	48	ASP	-1	-0.662	-0.811	24.122	0.233	0.233	0.000	0.000	0.000	0.000
47	D	49	PRO	0	-0.023	-0.019	26.029	-0.014	-0.014	0.000	0.000	0.000	0.000
48	D	50	ALA	0	-0.065	-0.020	28.962	-0.014	-0.014	0.000	0.000	0.000	0.000
49	D	51	GLU	-1	-0.940	-0.957	30.307	0.178	0.178	0.000	0.000	0.000	0.000
50	D	52	ARG	1	0.806	0.891	26.170	-0.225	-0.225	0.000	0.000	0.000	0.000
51	D	53	PRO	0	0.016	0.017	30.379	0.007	0.007	0.000	0.000	0.000	0.000
52	D	54	LEU	0	0.053	0.002	25.914	0.004	0.004	0.000	0.000	0.000	0.000
53	D	55	ALA	0	0.001	0.007	27.960	0.011	0.011	0.000	0.000	0.000	0.000
54	D	56	ALA	0	0.037	0.017	28.845	0.003	0.003	0.000	0.000	0.000	0.000
55	D	57	LEU	0	-0.024	-0.010	22.583	0.010	0.010	0.000	0.000	0.000	0.000
56	D	58	LYS	1	0.860	0.922	24.347	-0.216	-0.216	0.000	0.000	0.000	0.000
57	D	59	GLU	-1	-0.953	-0.968	26.660	0.154	0.154	0.000	0.000	0.000	0.000
58	D	60	GLU	-1	-0.799	-0.875	24.765	0.231	0.231	0.000	0.000	0.000	0.000
59	D	61	GLY	0	0.004	0.010	23.737	0.011	0.011	0.000	0.000	0.000	0.000
60	D	62	PHE	0	-0.029	-0.008	19.422	0.022	0.022	0.000	0.000	0.000	0.000
61	D	63	VAL	0	-0.039	-0.020	16.411	-0.023	-0.023	0.000	0.000	0.000	0.000
62	D	64	ARG	1	0.786	0.884	12.837	-0.711	-0.711	0.000	0.000	0.000	0.000
63	D	65	ALA	0	0.013	0.006	17.386	-0.017	-0.017	0.000	0.000	0.000	0.000
64	D	66	PHE	0	0.042	0.014	11.844	0.040	0.040	0.000	0.000	0.000	0.000
65	D	67	ASN	0	-0.027	-0.025	16.049	-0.072	-0.072	0.000	0.000	0.000	0.000
66	D	68	ALA	0	0.002	0.000	18.736	0.027	0.027	0.000	0.000	0.000	0.000
67	D	69	LEU	0	-0.027	0.036	20.327	-0.037	-0.037	0.000	0.000	0.000	0.000
68	D	70	HIS	0	0.019	0.012	21.196	0.013	0.013	0.000	0.000	0.000	0.000
69	D	71	GLY	0	0.096	0.055	25.713	-0.016	-0.016	0.000	0.000	0.000	0.000
70	D	72	GLY	0	-0.010	-0.021	28.667	0.006	0.006	0.000	0.000	0.000	0.000
71	D	73	TYR	0	-0.013	-0.032	28.628	0.010	0.010	0.000	0.000	0.000	0.000
72	D	74	GLY	0	0.024	0.007	26.439	0.008	0.008	0.000	0.000	0.000	0.000
73	D	75	GLU	-1	-0.790	-0.883	24.860	0.294	0.294	0.000	0.000	0.000	0.000
74	D	76	ASN	0	0.008	-0.006	26.413	0.008	0.008	0.000	0.000	0.000	0.000
75	D	77	GLY	0	0.070	0.025	27.220	-0.011	-0.011	0.000	0.000	0.000	0.000
76	D	78	GLN	0	-0.036	-0.007	28.266	0.002	0.002	0.000	0.000	0.000	0.000
77	D	79	ILE	0	0.012	0.008	24.775	-0.005	-0.005	0.000	0.000	0.000	0.000
78	D	80	GLN	0	-0.007	0.004	22.939	-0.017	-0.017	0.000	0.000	0.000	0.000
79	D	81	GLY	0	0.078	0.035	25.358	0.001	0.001	0.000	0.000	0.000	0.000
80	D	82	ALA	0	-0.038	-0.022	28.410	-0.009	-0.009	0.000	0.000	0.000	0.000
81	D	83	LEU	0	-0.024	-0.015	22.070	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	84	ASP	-1	-0.827	-0.900	24.611	0.267	0.267	0.000	0.000	0.000	0.000
83	D	85	PHE	0	-0.052	-0.025	26.115	-0.011	-0.011	0.000	0.000	0.000	0.000
84	D	86	TYR	0	-0.010	0.005	26.404	-0.012	-0.012	0.000	0.000	0.000	0.000
85	D	87	GLY	0	0.005	0.014	24.731	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	88	ILE	0	-0.067	-0.036	20.571	0.005	0.005	0.000	0.000	0.000	0.000
87	D	89	ARG	1	0.850	0.917	15.403	-0.446	-0.446	0.000	0.000	0.000	0.000
88	D	90	TYR	0	-0.018	-0.044	17.727	0.032	0.032	0.000	0.000	0.000	0.000
89	D	91	THR	0	-0.025	0.002	13.434	0.012	0.012	0.000	0.000	0.000	0.000
90	D	92	GLY	0	0.016	0.003	16.169	-0.048	-0.048	0.000	0.000	0.000	0.000
91	D	93	SER	0	0.021	0.024	18.598	-0.007	-0.007	0.000	0.000	0.000	0.000
92	D	94	GLY	0	0.072	0.050	21.487	0.000	0.000	0.000	0.000	0.000	0.000
93	D	95	VAL	0	0.008	0.004	23.587	-0.010	-0.010	0.000	0.000	0.000	0.000
94	D	96	LEU	0	-0.010	0.001	27.297	-0.007	-0.007	0.000	0.000	0.000	0.000
95	D	97	GLY	0	0.073	0.035	25.264	-0.010	-0.010	0.000	0.000	0.000	0.000
96	D	98	SER	0	-0.068	-0.044	24.861	0.007	0.007	0.000	0.000	0.000	0.000
97	D	99	ALA	0	0.001	0.009	26.662	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	100	LEU	0	-0.055	-0.031	29.663	-0.010	-0.010	0.000	0.000	0.000	0.000
99	D	101	GLY	0	0.026	0.002	27.541	-0.008	-0.008	0.000	0.000	0.000	0.000
100	D	102	LEU	0	-0.011	0.006	28.593	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	103	ASP	-1	-0.821	-0.884	30.912	0.111	0.111	0.000	0.000	0.000	0.000
102	D	104	LYS	1	0.792	0.863	33.371	-0.125	-0.125	0.000	0.000	0.000	0.000
103	D	105	PHE	0	-0.011	-0.002	34.294	-0.006	-0.006	0.000	0.000	0.000	0.000
104	D	106	ARG	1	0.875	0.897	35.532	-0.113	-0.113	0.000	0.000	0.000	0.000
105	D	107	THR	0	0.019	0.012	30.722	0.000	0.000	0.000	0.000	0.000	0.000
106	D	108	LYS	1	0.800	0.891	33.076	-0.103	-0.103	0.000	0.000	0.000	0.000
107	D	109	LEU	0	-0.020	0.005	35.413	-0.005	-0.005	0.000	0.000	0.000	0.000
108	D	110	VAL	0	0.004	-0.004	31.672	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	111	TRP	0	-0.031	-0.042	28.205	-0.007	-0.007	0.000	0.000	0.000	0.000
110	D	112	GLN	0	0.007	-0.001	33.421	-0.005	-0.005	0.000	0.000	0.000	0.000
111	D	113	GLN	0	-0.059	-0.024	36.544	-0.008	-0.008	0.000	0.000	0.000	0.000
112	D	114	LEU	0	-0.022	0.005	31.044	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	115	GLY	0	-0.011	0.004	32.613	0.002	0.002	0.000	0.000	0.000	0.000
114	D	116	ILE	0	-0.054	-0.012	28.628	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	117	PRO	0	0.008	0.023	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	118	THR	0	0.020	-0.008	33.295	0.007	0.007	0.000	0.000	0.000	0.000
117	D	119	PRO	0	0.009	0.011	35.400	-0.006	-0.006	0.000	0.000	0.000	0.000
118	D	120	PRO	0	0.004	0.002	38.569	0.003	0.003	0.000	0.000	0.000	0.000
119	D	121	PHE	0	-0.040	-0.027	39.596	0.002	0.002	0.000	0.000	0.000	0.000
120	D	122	GLU	-1	-0.829	-0.882	43.021	0.062	0.062	0.000	0.000	0.000	0.000
121	D	123	ALA	0	-0.091	-0.060	45.003	0.001	0.001	0.000	0.000	0.000	0.000
122	D	142	GLY	0	0.047	0.024	48.727	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	143	LEU	0	-0.047	-0.029	48.363	0.002	0.002	0.000	0.000	0.000	0.000
124	D	144	PRO	0	0.020	0.002	45.171	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	145	LEU	0	-0.009	-0.005	44.512	0.000	0.000	0.000	0.000	0.000	0.000
126	D	146	PHE	0	0.010	0.006	38.677	0.000	0.000	0.000	0.000	0.000	0.000
127	D	147	VAL	0	0.006	0.009	42.603	0.000	0.000	0.000	0.000	0.000	0.000
128	D	148	LYS	1	0.813	0.894	35.502	-0.108	-0.108	0.000	0.000	0.000	0.000
129	D	181	VAL	0	-0.035	-0.024	44.184	0.002	0.002	0.000	0.000	0.000	0.000
130	D	182	VAL	0	0.018	0.014	39.638	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	183	VAL	0	0.009	0.007	42.831	0.001	0.001	0.000	0.000	0.000	0.000
132	D	184	GLU	-1	-0.729	-0.845	37.143	0.105	0.105	0.000	0.000	0.000	0.000
133	D	185	LYS	1	0.783	0.892	41.836	-0.063	-0.063	0.000	0.000	0.000	0.000
134	D	186	SER	0	-0.044	-0.045	40.406	0.003	0.003	0.000	0.000	0.000	0.000
135	D	187	ILE	0	-0.005	0.005	37.200	-0.004	-0.004	0.000	0.000	0.000	0.000
136	D	188	GLU	-1	-0.759	-0.869	39.084	0.066	0.066	0.000	0.000	0.000	0.000
137	D	189	GLY	0	-0.015	-0.013	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	190	GLY	0	0.055	0.046	36.398	-0.002	-0.002	0.000	0.000	0.000	0.000
139	D	191	GLY	0	-0.052	-0.029	34.499	0.001	0.001	0.000	0.000	0.000	0.000
140	D	192	GLU	-1	-0.869	-0.949	31.005	0.122	0.122	0.000	0.000	0.000	0.000
141	D	193	TYR	0	-0.024	-0.014	27.503	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	194	THR	0	-0.060	-0.047	23.891	0.013	0.013	0.000	0.000	0.000	0.000
143	D	195	ALA	0	0.045	0.021	21.398	-0.005	-0.005	0.000	0.000	0.000	0.000
144	D	196	CYS	0	-0.029	-0.008	17.647	0.009	0.009	0.000	0.000	0.000	0.000
145	D	197	ILE	0	0.010	0.011	16.555	-0.005	-0.005	0.000	0.000	0.000	0.000
146	D	198	ALA	0	0.046	0.005	11.750	0.026	0.026	0.000	0.000	0.000	0.000
147	D	199	GLY	0	0.022	0.006	11.372	0.127	0.127	0.000	0.000	0.000	0.000
148	D	200	ASN	0	-0.079	-0.048	10.197	-0.097	-0.097	0.000	0.000	0.000	0.000
149	D	201	LEU	0	-0.021	0.004	7.262	-0.085	-0.085	0.000	0.000	0.000	0.000
150	D	202	ASP	-1	-0.859	-0.928	11.061	0.113	0.113	0.000	0.000	0.000	0.000
151	D	203	LEU	0	-0.039	-0.019	13.050	0.026	0.026	0.000	0.000	0.000	0.000
152	D	204	PRO	0	-0.022	0.002	16.182	-0.026	-0.026	0.000	0.000	0.000	0.000
153	D	205	VAL	0	-0.027	-0.015	19.642	0.029	0.029	0.000	0.000	0.000	0.000
154	D	206	ILE	0	-0.068	-0.030	20.667	-0.013	-0.013	0.000	0.000	0.000	0.000
155	D	207	ARG	1	0.911	0.960	24.359	-0.078	-0.078	0.000	0.000	0.000	0.000
156	D	208	ILE	0	-0.033	-0.025	27.457	0.006	0.006	0.000	0.000	0.000	0.000
157	D	209	VAL	0	-0.013	-0.006	29.939	-0.010	-0.010	0.000	0.000	0.000	0.000
158	D	210	PRO	0	0.039	0.024	33.274	0.003	0.003	0.000	0.000	0.000	0.000
159	D	211	ALA	0	-0.011	-0.001	35.130	-0.008	-0.008	0.000	0.000	0.000	0.000
160	D	226	THR	0	-0.005	-0.019	31.034	-0.006	-0.006	0.000	0.000	0.000	0.000
161	D	227	GLN	0	-0.047	-0.016	30.350	0.002	0.002	0.000	0.000	0.000	0.000
162	D	228	TYR	0	0.038	0.017	25.220	0.003	0.003	0.000	0.000	0.000	0.000
163	D	229	LEU	0	-0.015	-0.003	26.254	0.002	0.002	0.000	0.000	0.000	0.000
164	D	230	ILE	0	0.038	0.023	20.602	0.008	0.008	0.000	0.000	0.000	0.000
165	D	231	PRO	0	0.037	0.003	24.084	-0.004	-0.004	0.000	0.000	0.000	0.000
166	D	232	CYS	0	-0.063	-0.032	24.782	-0.006	-0.006	0.000	0.000	0.000	0.000
167	D	233	GLY	0	0.004	0.002	26.893	-0.001	-0.001	0.000	0.000	0.000	0.000
168	D	234	LEU	0	-0.011	0.000	27.663	-0.005	-0.005	0.000	0.000	0.000	0.000
169	D	235	THR	0	-0.009	-0.026	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	236	ALA	0	0.045	0.012	23.632	0.010	0.010	0.000	0.000	0.000	0.000
171	D	237	ASP	-1	-0.838	-0.906	24.329	0.013	0.013	0.000	0.000	0.000	0.000
172	D	238	GLU	-1	-0.808	-0.862	26.611	0.058	0.058	0.000	0.000	0.000	0.000
173	D	239	GLU	-1	-0.750	-0.877	21.518	0.125	0.125	0.000	0.000	0.000	0.000
174	D	240	ALA	0	0.003	0.006	22.104	0.019	0.019	0.000	0.000	0.000	0.000
175	D	241	ARG	1	0.782	0.848	23.134	-0.043	-0.043	0.000	0.000	0.000	0.000
176	D	242	LEU	0	-0.013	-0.001	25.946	0.010	0.010	0.000	0.000	0.000	0.000
177	D	243	LYS	1	0.841	0.922	18.545	-0.126	-0.126	0.000	0.000	0.000	0.000
178	D	244	VAL	0	-0.020	0.000	21.219	0.023	0.023	0.000	0.000	0.000	0.000
179	D	245	LEU	0	-0.038	-0.015	22.728	0.010	0.010	0.000	0.000	0.000	0.000
180	D	246	ALA	0	0.034	0.007	23.189	0.005	0.005	0.000	0.000	0.000	0.000
181	D	247	ARG	1	0.785	0.872	15.557	-0.340	-0.340	0.000	0.000	0.000	0.000
182	D	248	ARG	1	0.878	0.932	21.740	-0.099	-0.099	0.000	0.000	0.000	0.000
183	D	249	ALA	0	0.010	-0.003	24.618	0.001	0.001	0.000	0.000	0.000	0.000
184	D	250	PHE	0	0.020	0.020	19.736	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	251	ASP	-1	-0.784	-0.872	20.333	0.294	0.294	0.000	0.000	0.000	0.000
186	D	252	VAL	0	-0.086	-0.041	23.362	-0.008	-0.008	0.000	0.000	0.000	0.000
187	D	253	LEU	0	-0.024	0.000	26.482	-0.012	-0.012	0.000	0.000	0.000	0.000
188	D	254	GLY	0	0.005	-0.004	25.432	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	255	CYS	0	-0.071	-0.015	22.675	0.008	0.008	0.000	0.000	0.000	0.000
190	D	256	THR	0	0.015	-0.007	18.562	-0.017	-0.017	0.000	0.000	0.000	0.000
191	D	257	ASP	-1	-0.756	-0.864	13.974	0.670	0.670	0.000	0.000	0.000	0.000
192	D	258	TRP	0	-0.029	-0.032	14.606	0.103	0.103	0.000	0.000	0.000	0.000
193	D	259	GLY	0	0.032	0.014	16.567	-0.043	-0.043	0.000	0.000	0.000	0.000
194	D	260	ARG	1	0.788	0.883	19.171	-0.221	-0.221	0.000	0.000	0.000	0.000
195	D	261	ALA	0	0.031	0.017	21.945	-0.011	-0.011	0.000	0.000	0.000	0.000
196	D	262	ASP	-1	-0.757	-0.834	24.690	0.202	0.202	0.000	0.000	0.000	0.000
197	D	263	PHE	0	0.003	-0.015	25.615	-0.008	-0.008	0.000	0.000	0.000	0.000
198	D	264	MET	0	0.012	0.024	30.368	0.002	0.002	0.000	0.000	0.000	0.000
199	D	265	LEU	0	-0.024	0.001	31.030	0.001	0.001	0.000	0.000	0.000	0.000
200	D	266	ASP	-1	-0.762	-0.860	34.448	0.056	0.056	0.000	0.000	0.000	0.000
201	D	267	ALA	0	-0.035	-0.037	37.442	0.000	0.000	0.000	0.000	0.000	0.000
202	D	268	ASP	-1	-0.934	-0.949	39.242	0.035	0.035	0.000	0.000	0.000	0.000
203	D	269	GLY	0	0.005	0.014	34.954	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	270	ASN	0	-0.078	-0.061	33.847	0.003	0.003	0.000	0.000	0.000	0.000
205	D	271	PRO	0	-0.018	-0.016	30.841	0.002	0.002	0.000	0.000	0.000	0.000
206	D	272	TYR	0	-0.072	-0.061	32.857	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	273	PHE	0	0.019	0.005	26.548	0.005	0.005	0.000	0.000	0.000	0.000
208	D	274	LEU	0	-0.037	-0.002	31.008	-0.007	-0.007	0.000	0.000	0.000	0.000
209	D	275	GLU	-1	-0.759	-0.885	30.287	0.126	0.126	0.000	0.000	0.000	0.000
210	D	276	VAL	0	0.013	0.017	25.244	0.004	0.004	0.000	0.000	0.000	0.000
211	D	277	ASN	0	-0.046	-0.025	23.774	0.011	0.011	0.000	0.000	0.000	0.000
212	D	278	THR	0	0.033	0.006	22.256	0.021	0.021	0.000	0.000	0.000	0.000
213	D	279	ALA	0	-0.023	0.000	20.861	0.036	0.036	0.000	0.000	0.000	0.000
214	D	280	PRO	0	0.019	0.034	18.649	-0.023	-0.023	0.000	0.000	0.000	0.000
215	D	281	GLY	0	-0.022	-0.007	20.078	0.027	0.027	0.000	0.000	0.000	0.000
216	D	282	MET	0	0.008	-0.013	13.821	0.012	0.012	0.000	0.000	0.000	0.000
217	D	283	THR	0	-0.001	0.022	18.564	0.006	0.006	0.000	0.000	0.000	0.000
218	D	284	ASP	-1	-0.735	-0.858	19.034	0.329	0.329	0.000	0.000	0.000	0.000
219	D	285	HIS	0	-0.040	-0.015	20.496	0.007	0.007	0.000	0.000	0.000	0.000
220	D	286	SER	0	-0.084	-0.038	19.985	-0.024	-0.024	0.000	0.000	0.000	0.000
221	D	287	LEU	0	0.016	0.008	20.353	0.012	0.012	0.000	0.000	0.000	0.000
222	D	288	PRO	0	0.075	0.032	16.297	-0.008	-0.008	0.000	0.000	0.000	0.000
223	D	289	PRO	0	0.008	-0.002	15.385	0.018	0.018	0.000	0.000	0.000	0.000
224	D	290	LYS	1	0.875	0.942	16.227	-0.171	-0.171	0.000	0.000	0.000	0.000
225	D	291	ALA	0	0.029	0.005	17.027	-0.030	-0.030	0.000	0.000	0.000	0.000
226	D	292	ALA	0	0.022	0.007	12.126	-0.027	-0.027	0.000	0.000	0.000	0.000
227	D	293	ARG	1	0.841	0.900	13.620	-0.368	-0.368	0.000	0.000	0.000	0.000
228	D	294	ALA	0	-0.050	-0.017	15.328	-0.051	-0.051	0.000	0.000	0.000	0.000
229	D	295	VAL	0	-0.033	-0.013	12.954	-0.036	-0.036	0.000	0.000	0.000	0.000
230	D	296	GLY	0	-0.029	-0.011	13.004	-0.045	-0.045	0.000	0.000	0.000	0.000
231	D	297	ILE	0	-0.023	0.008	8.130	-0.013	-0.013	0.000	0.000	0.000	0.000
232	D	298	SER	0	-0.039	-0.063	8.568	0.092	0.092	0.000	0.000	0.000	0.000
233	D	299	TYR	0	-0.007	-0.047	10.302	0.157	0.157	0.000	0.000	0.000	0.000
234	D	300	GLN	0	0.011	0.004	7.731	-0.033	-0.033	0.000	0.000	0.000	0.000
235	D	301	GLU	-1	-0.825	-0.879	4.842	0.504	0.504	0.000	0.000	0.000	0.000
236	D	302	LEU	0	0.001	0.012	6.611	0.483	0.483	0.000	0.000	0.000	0.000
237	D	303	VAL	0	-0.011	-0.007	9.390	0.107	0.107	0.000	0.000	0.000	0.000
238	D	304	VAL	0	0.032	0.014	3.853	-0.157	-0.033	0.001	-0.025	-0.099	0.000
239	D	305	ALA	0	-0.013	-0.003	6.020	0.267	0.267	0.000	0.000	0.000	0.000
240	D	306	VAL	0	0.006	-0.007	6.712	-0.268	-0.268	0.000	0.000	0.000	0.000
241	D	307	LEU	0	0.018	0.011	9.114	-0.183	-0.183	0.000	0.000	0.000	0.000
242	D	308	ALA	0	-0.002	0.012	6.284	-0.251	-0.251	0.000	0.000	0.000	0.000
243	D	309	LEU	0	-0.037	0.000	8.376	-0.306	-0.306	0.000	0.000	0.000	0.000
244	D	310	THR	0	-0.013	-0.011	11.191	-0.221	-0.221	0.000	0.000	0.000	0.000
245	D	311	LEU	0	-0.025	-0.009	8.175	-0.161	-0.161	0.000	0.000	0.000	0.000
246	D	312	LYS	1	0.804	0.902	12.092	-0.838	-0.838	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:3:SER)