FMO DATABASE

FMODB ID: 94RM2

Calculation Name: 4RYE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RYE

Chain ID: A

ChEMBL ID:

UniProt ID: I6Y204

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	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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3160843.035758
FMO2-HF: Nuclear repulsion	3065327.672547
FMO2-HF: Total energy	-95515.363211
FMO2-MP2: Total energy	-95793.371188

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:28:ASP)

Summations of interaction energy for fragment #1(A:28:ASP)

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.
14.634	26.8	6.681	-7.672	-11.173	0.043

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.978

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	30	GLN	0	0.042	-0.016	2.469	-1.967	4.002	2.115	-3.402	-4.681	0.036
4	A	31	PRO	0	0.000	0.002	4.116	-5.254	-5.185	0.003	-0.065	-0.007	0.001
5	A	32	ALA	0	0.033	0.026	7.442	1.935	1.935	0.000	0.000	0.000	0.000
6	A	33	GLY	0	-0.021	-0.008	9.315	-2.234	-2.234	0.000	0.000	0.000	0.000
7	A	34	SER	0	-0.048	-0.026	6.936	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	35	VAL	0	0.028	0.007	8.262	1.202	1.202	0.000	0.000	0.000	0.000
9	A	36	PRO	0	0.021	0.025	5.883	3.389	3.389	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.013	0.004	3.204	-10.146	-8.632	0.083	-0.808	-0.788	0.007
11	A	38	PRO	0	-0.025	-0.010	5.749	2.331	2.331	0.000	0.000	0.000	0.000
12	A	39	ASP	-1	-0.884	-0.930	6.771	40.969	40.969	0.000	0.000	0.000	0.000
13	A	40	GLY	0	-0.003	-0.021	7.762	-3.360	-3.360	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.104	-0.047	9.151	0.886	0.886	0.000	0.000	0.000	0.000
15	A	42	ALA	0	-0.022	-0.008	9.093	-0.842	-0.842	0.000	0.000	0.000	0.000
16	A	43	GLN	0	-0.044	-0.026	8.037	4.023	4.023	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.036	0.000	6.796	1.814	1.814	0.000	0.000	0.000	0.000
18	A	45	TRP	0	0.072	0.014	2.391	-6.846	-5.493	1.903	-1.092	-2.165	0.002
19	A	46	ILE	0	-0.038	-0.017	6.515	3.450	3.450	0.000	0.000	0.000	0.000
20	A	47	VAL	0	0.049	0.028	7.311	-2.180	-2.180	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.012	-0.002	9.429	1.105	1.105	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.770	-0.856	12.440	16.436	16.436	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.003	-0.017	15.808	-0.319	-0.319	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.772	-0.840	18.591	12.876	12.876	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.009	-0.017	18.006	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	53	GLY	0	-0.007	0.002	17.143	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	54	GLN	0	0.008	0.012	14.241	0.223	0.223	0.000	0.000	0.000	0.000
28	A	55	VAL	0	-0.009	-0.016	8.744	0.042	0.042	0.000	0.000	0.000	0.000
29	A	56	LEU	0	-0.018	-0.011	9.400	0.449	0.449	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.054	0.016	4.307	2.776	2.954	-0.001	-0.024	-0.153	0.000
31	A	58	GLY	0	-0.061	-0.023	4.021	-8.445	-8.119	-0.001	-0.045	-0.280	0.000
32	A	59	ARG	1	0.942	0.986	2.406	-39.210	-36.056	2.526	-2.753	-2.926	-0.003
33	A	60	ASP	-1	-0.857	-0.940	3.165	32.644	32.247	0.053	0.517	-0.173	0.000
34	A	61	GLN	0	0.032	0.009	5.676	-1.802	-1.802	0.000	0.000	0.000	0.000
35	A	62	ASN	0	0.004	-0.015	8.026	-2.119	-2.119	0.000	0.000	0.000	0.000
36	A	63	VAL	0	-0.008	0.002	9.219	-1.744	-1.744	0.000	0.000	0.000	0.000
37	A	64	ALA	0	-0.005	0.002	11.487	0.196	0.196	0.000	0.000	0.000	0.000
38	A	65	HIS	1	0.863	0.934	11.170	-21.016	-21.016	0.000	0.000	0.000	0.000
39	A	66	PRO	0	0.059	0.031	15.950	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	67	PRO	0	0.034	0.033	17.956	0.756	0.756	0.000	0.000	0.000	0.000
41	A	68	ALA	0	0.050	0.050	19.242	0.198	0.198	0.000	0.000	0.000	0.000
42	A	69	SER	0	0.054	0.014	22.174	-0.262	-0.262	0.000	0.000	0.000	0.000
43	A	70	THR	0	-0.042	-0.017	17.815	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	71	ILE	0	0.018	0.016	21.131	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.787	0.876	23.119	-11.532	-11.532	0.000	0.000	0.000	0.000
46	A	73	VAL	0	-0.004	0.003	21.817	-0.364	-0.364	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.020	-0.009	23.538	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	75	LEU	0	-0.006	0.000	25.493	-0.330	-0.330	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.016	-0.003	27.593	-0.362	-0.362	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.010	-0.006	24.797	-0.274	-0.274	0.000	0.000	0.000	0.000
51	A	78	VAL	0	-0.016	0.006	28.993	-0.243	-0.243	0.000	0.000	0.000	0.000
52	A	79	ALA	0	0.005	-0.006	31.636	-0.303	-0.303	0.000	0.000	0.000	0.000
53	A	80	LEU	0	-0.054	-0.029	30.093	-0.248	-0.248	0.000	0.000	0.000	0.000
54	A	81	ASP	-1	-0.887	-0.921	32.089	9.573	9.573	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.873	-0.921	34.604	8.197	8.197	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.047	-0.017	36.801	-0.267	-0.267	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.836	-0.909	38.489	7.425	7.425	0.000	0.000	0.000	0.000
58	A	85	LEU	0	0.019	0.005	35.926	0.016	0.016	0.000	0.000	0.000	0.000
59	A	86	ASN	0	-0.062	-0.046	39.775	0.029	0.029	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.043	-0.014	41.790	-0.175	-0.175	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.013	-0.028	42.894	0.126	0.126	0.000	0.000	0.000	0.000
62	A	89	VAL	0	0.008	0.011	41.532	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	90	VAL	0	-0.029	-0.016	44.849	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	91	ALA	0	0.019	0.028	43.147	0.028	0.028	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.833	-0.929	44.028	6.838	6.838	0.000	0.000	0.000	0.000
66	A	93	VAL	0	-0.014	-0.029	43.979	0.118	0.118	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.026	0.025	41.784	0.139	0.139	0.000	0.000	0.000	0.000
68	A	95	ASP	-1	-0.813	-0.885	39.578	7.784	7.784	0.000	0.000	0.000	0.000
69	A	96	THR	0	-0.118	-0.076	38.866	0.172	0.172	0.000	0.000	0.000	0.000
70	A	97	GLN	0	-0.023	-0.018	39.835	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	98	ALA	0	-0.043	0.000	34.027	0.062	0.062	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.925	-0.961	30.972	9.778	9.778	0.000	0.000	0.000	0.000
73	A	100	CYS	0	-0.026	-0.035	33.385	0.056	0.056	0.000	0.000	0.000	0.000
74	A	101	ASN	0	-0.009	-0.025	29.220	0.222	0.222	0.000	0.000	0.000	0.000
75	A	102	CYS	0	-0.047	0.013	31.866	0.051	0.051	0.000	0.000	0.000	0.000
76	A	103	VAL	0	0.004	0.005	34.746	0.056	0.056	0.000	0.000	0.000	0.000
77	A	104	GLY	0	-0.069	-0.032	36.113	-0.162	-0.162	0.000	0.000	0.000	0.000
78	A	105	VAL	0	-0.028	-0.014	38.324	-0.230	-0.230	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.863	0.913	40.946	-7.062	-7.062	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.036	0.017	44.521	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	108	GLY	0	-0.025	-0.029	46.613	-0.138	-0.138	0.000	0.000	0.000	0.000
82	A	109	ARG	1	0.824	0.912	46.032	-6.663	-6.663	0.000	0.000	0.000	0.000
83	A	110	SER	0	-0.022	-0.009	46.188	0.129	0.129	0.000	0.000	0.000	0.000
84	A	111	TYR	0	0.025	0.019	41.279	0.007	0.007	0.000	0.000	0.000	0.000
85	A	112	THR	0	0.040	0.015	41.348	0.011	0.011	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.074	0.032	37.861	0.168	0.168	0.000	0.000	0.000	0.000
87	A	114	ARG	1	0.758	0.857	34.988	-8.596	-8.596	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.069	0.033	36.341	0.169	0.169	0.000	0.000	0.000	0.000
89	A	116	LEU	0	0.000	-0.002	36.415	0.198	0.198	0.000	0.000	0.000	0.000
90	A	117	LEU	0	-0.001	-0.004	31.553	0.314	0.314	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.785	-0.879	31.759	9.264	9.264	0.000	0.000	0.000	0.000
92	A	119	GLY	0	0.025	0.007	32.248	0.233	0.233	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.086	-0.042	29.054	0.289	0.289	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.050	-0.048	26.358	0.474	0.474	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.008	0.035	27.308	0.399	0.399	0.000	0.000	0.000	0.000
96	A	123	VAL	0	0.025	0.015	28.929	0.205	0.205	0.000	0.000	0.000	0.000
97	A	124	SER	0	-0.053	-0.022	26.825	0.240	0.240	0.000	0.000	0.000	0.000
98	A	125	GLY	0	0.005	0.010	28.639	0.009	0.009	0.000	0.000	0.000	0.000
99	A	126	ASN	0	0.017	-0.025	29.900	0.335	0.335	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.677	-0.816	32.439	8.607	8.607	0.000	0.000	0.000	0.000
101	A	128	ALA	0	0.034	0.029	33.419	-0.204	-0.204	0.000	0.000	0.000	0.000
102	A	129	ALA	0	-0.032	-0.021	31.098	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	130	ASN	0	0.005	-0.003	33.048	0.136	0.136	0.000	0.000	0.000	0.000
104	A	131	THR	0	0.030	0.005	35.724	-0.240	-0.240	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.016	-0.016	33.256	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	133	ALA	0	0.010	-0.002	34.451	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	134	HIS	0	-0.071	-0.031	36.215	-0.233	-0.233	0.000	0.000	0.000	0.000
108	A	135	MET	0	-0.055	-0.019	38.924	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	136	LEU	0	-0.033	0.001	34.249	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	137	GLY	0	0.017	0.019	38.402	0.026	0.026	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.009	0.005	39.076	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	139	GLN	0	-0.001	-0.013	34.620	0.200	0.200	0.000	0.000	0.000	0.000
113	A	140	ASP	-1	-0.885	-0.944	34.522	8.498	8.498	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.014	0.005	34.749	0.206	0.206	0.000	0.000	0.000	0.000
115	A	142	THR	0	0.031	0.008	32.199	0.187	0.187	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.019	-0.007	29.293	0.311	0.311	0.000	0.000	0.000	0.000
117	A	144	ALA	0	-0.030	-0.013	30.132	0.323	0.323	0.000	0.000	0.000	0.000
118	A	145	LYS	1	0.801	0.874	31.396	-8.074	-8.074	0.000	0.000	0.000	0.000
119	A	146	MET	0	-0.043	-0.002	26.855	0.128	0.128	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.017	0.017	26.272	0.762	0.762	0.000	0.000	0.000	0.000
121	A	148	ALA	0	0.000	0.003	27.118	0.244	0.244	0.000	0.000	0.000	0.000
122	A	149	LYS	1	0.855	0.927	26.602	-10.064	-10.064	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.044	0.020	22.920	0.260	0.260	0.000	0.000	0.000	0.000
124	A	151	ALA	0	0.008	0.004	23.770	0.386	0.386	0.000	0.000	0.000	0.000
125	A	152	THR	0	-0.094	-0.049	25.707	0.005	0.005	0.000	0.000	0.000	0.000
126	A	153	LEU	0	-0.023	-0.011	22.775	0.022	0.022	0.000	0.000	0.000	0.000
127	A	154	GLY	0	-0.006	0.006	21.959	0.512	0.512	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.066	-0.025	19.219	0.737	0.737	0.000	0.000	0.000	0.000
129	A	156	THR	0	0.021	-0.007	19.875	-0.277	-0.277	0.000	0.000	0.000	0.000
130	A	157	SER	0	-0.090	-0.033	16.696	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	158	THR	0	-0.052	-0.037	18.637	0.525	0.525	0.000	0.000	0.000	0.000
132	A	159	HIS	0	-0.013	0.002	20.488	-0.446	-0.446	0.000	0.000	0.000	0.000
133	A	160	ALA	0	0.003	-0.004	23.456	0.291	0.291	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.035	-0.034	25.570	-0.232	-0.232	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.018	-0.025	27.683	-0.385	-0.385	0.000	0.000	0.000	0.000
136	A	163	PRO	0	0.057	0.015	28.133	0.375	0.375	0.000	0.000	0.000	0.000
137	A	164	SER	0	0.018	0.013	28.746	0.294	0.294	0.000	0.000	0.000	0.000
138	A	165	GLY	0	0.026	0.009	25.095	0.369	0.369	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.024	0.000	25.210	0.366	0.366	0.000	0.000	0.000	0.000
140	A	167	ASP	-1	-0.852	-0.897	25.711	11.869	11.869	0.000	0.000	0.000	0.000
141	A	168	GLY	0	0.047	0.013	27.931	-0.365	-0.365	0.000	0.000	0.000	0.000
142	A	169	PRO	0	-0.003	-0.012	30.366	0.134	0.134	0.000	0.000	0.000	0.000
143	A	170	GLY	0	-0.014	0.000	29.986	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	171	GLY	0	0.002	0.007	26.908	0.293	0.293	0.000	0.000	0.000	0.000
145	A	172	SER	0	-0.016	-0.034	22.780	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	173	GLY	0	-0.007	0.018	23.331	0.173	0.173	0.000	0.000	0.000	0.000
147	A	174	ALA	0	-0.056	-0.045	18.865	0.508	0.508	0.000	0.000	0.000	0.000
148	A	175	SER	0	0.044	0.006	17.343	-0.233	-0.233	0.000	0.000	0.000	0.000
149	A	176	THR	0	0.035	0.023	12.362	0.791	0.791	0.000	0.000	0.000	0.000
150	A	177	ALA	0	0.048	0.024	9.640	-0.681	-0.681	0.000	0.000	0.000	0.000
151	A	178	HIS	1	0.917	0.930	11.472	-19.548	-19.548	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.781	-0.875	12.675	15.858	15.858	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.014	0.012	14.862	-0.799	-0.799	0.000	0.000	0.000	0.000
154	A	181	VAL	0	0.012	0.003	13.005	-0.795	-0.795	0.000	0.000	0.000	0.000
155	A	182	VAL	0	-0.026	-0.003	15.915	-0.691	-0.691	0.000	0.000	0.000	0.000
156	A	183	ILE	0	-0.005	-0.009	18.368	-0.843	-0.843	0.000	0.000	0.000	0.000
157	A	184	PHE	0	0.034	-0.006	18.464	-0.567	-0.567	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.856	0.921	18.643	-15.429	-15.429	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.008	0.003	20.775	-0.516	-0.516	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.003	0.000	23.489	-0.528	-0.528	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.026	-0.014	21.670	-0.475	-0.475	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.035	0.001	24.592	-0.196	-0.196	0.000	0.000	0.000	0.000
163	A	190	ASN	0	0.007	0.006	26.889	-0.559	-0.559	0.000	0.000	0.000	0.000
164	A	191	PRO	0	0.030	0.004	29.319	0.178	0.178	0.000	0.000	0.000	0.000
165	A	192	VAL	0	0.024	0.011	31.533	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	193	PHE	0	0.029	0.015	23.937	0.086	0.086	0.000	0.000	0.000	0.000
167	A	194	ALA	0	0.000	-0.011	26.913	0.216	0.216	0.000	0.000	0.000	0.000
168	A	195	GLN	0	-0.033	-0.002	27.944	0.013	0.013	0.000	0.000	0.000	0.000
169	A	196	ILE	0	0.021	0.012	29.892	0.064	0.064	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.053	-0.022	24.617	0.301	0.301	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.006	-0.006	26.319	0.359	0.359	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.849	-0.899	27.829	9.032	9.032	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.023	-0.006	30.258	0.238	0.238	0.000	0.000	0.000	0.000
174	A	201	SER	0	-0.018	-0.030	31.645	0.000	0.000	0.000	0.000	0.000	0.000
175	A	202	ALA	0	0.028	0.026	34.351	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	203	MET	0	-0.028	0.014	36.657	0.067	0.067	0.000	0.000	0.000	0.000
177	A	204	PHE	0	0.007	-0.008	38.132	0.033	0.033	0.000	0.000	0.000	0.000
178	A	205	PRO	0	0.033	0.021	40.443	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	206	SER	0	-0.035	-0.018	43.026	0.102	0.102	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.799	-0.892	45.384	6.574	6.574	0.000	0.000	0.000	0.000
181	A	208	ASN	0	-0.069	-0.034	48.635	-0.091	-0.091	0.000	0.000	0.000	0.000
182	A	209	GLY	0	0.027	0.020	48.689	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	210	GLU	-1	-0.950	-0.978	43.781	7.174	7.174	0.000	0.000	0.000	0.000
184	A	211	GLN	0	-0.043	-0.013	39.352	-0.189	-0.189	0.000	0.000	0.000	0.000
185	A	212	LEU	0	0.023	0.004	37.022	0.112	0.112	0.000	0.000	0.000	0.000
186	A	213	ILE	0	-0.045	-0.021	34.221	0.054	0.054	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.012	-0.013	32.069	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	215	ASN	0	0.007	-0.008	27.079	0.355	0.355	0.000	0.000	0.000	0.000
189	A	216	GLN	0	-0.024	-0.015	25.324	0.324	0.324	0.000	0.000	0.000	0.000
190	A	217	ASP	-1	-0.856	-0.939	21.702	14.677	14.677	0.000	0.000	0.000	0.000
191	A	218	GLU	-1	-0.762	-0.865	22.854	12.650	12.650	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.037	-0.017	17.655	0.106	0.106	0.000	0.000	0.000	0.000
193	A	220	LEU	0	-0.013	-0.003	21.443	0.016	0.016	0.000	0.000	0.000	0.000
194	A	221	GLN	0	-0.038	-0.017	24.552	-0.088	-0.088	0.000	0.000	0.000	0.000
195	A	222	ARG	1	0.805	0.888	21.709	-13.726	-13.726	0.000	0.000	0.000	0.000
196	A	223	TYR	0	-0.060	-0.063	16.949	0.229	0.229	0.000	0.000	0.000	0.000
197	A	224	PRO	0	0.030	0.013	21.694	-0.141	-0.141	0.000	0.000	0.000	0.000
198	A	225	GLY	0	0.042	0.022	22.117	0.603	0.603	0.000	0.000	0.000	0.000
199	A	226	ALA	0	-0.001	0.011	20.772	0.385	0.385	0.000	0.000	0.000	0.000
200	A	227	ILE	0	-0.069	-0.040	21.463	-0.599	-0.599	0.000	0.000	0.000	0.000
201	A	228	GLY	0	0.071	0.025	21.933	-0.531	-0.531	0.000	0.000	0.000	0.000
202	A	229	GLY	0	0.015	0.002	20.174	0.951	0.951	0.000	0.000	0.000	0.000
203	A	230	LYS	1	0.826	0.935	19.855	-13.177	-13.177	0.000	0.000	0.000	0.000
204	A	231	THR	0	0.010	0.011	19.540	0.721	0.721	0.000	0.000	0.000	0.000
205	A	232	GLY	0	0.013	-0.002	19.916	-0.761	-0.761	0.000	0.000	0.000	0.000
206	A	233	TYR	0	-0.023	-0.012	20.198	0.977	0.977	0.000	0.000	0.000	0.000
207	A	234	THR	0	0.089	0.046	21.806	-0.339	-0.339	0.000	0.000	0.000	0.000
208	A	235	ASN	0	0.010	0.003	22.056	0.743	0.743	0.000	0.000	0.000	0.000
209	A	236	ALA	0	0.017	0.014	21.957	0.462	0.462	0.000	0.000	0.000	0.000
210	A	237	ALA	0	-0.009	-0.005	18.799	0.672	0.672	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.909	0.967	15.412	-16.163	-16.163	0.000	0.000	0.000	0.000
212	A	239	LYS	1	0.946	0.982	16.323	-16.219	-16.219	0.000	0.000	0.000	0.000
213	A	240	THR	0	-0.057	-0.032	15.652	1.251	1.251	0.000	0.000	0.000	0.000
214	A	241	PHE	0	0.028	-0.013	14.525	-0.822	-0.822	0.000	0.000	0.000	0.000
215	A	242	VAL	0	-0.023	0.006	14.800	1.373	1.373	0.000	0.000	0.000	0.000
216	A	243	GLY	0	0.077	0.042	15.960	-1.070	-1.070	0.000	0.000	0.000	0.000
217	A	244	ALA	0	-0.028	-0.013	16.344	1.120	1.120	0.000	0.000	0.000	0.000
218	A	245	ALA	0	0.031	0.030	17.660	-0.606	-0.606	0.000	0.000	0.000	0.000
219	A	246	ALA	0	-0.022	-0.013	19.063	0.418	0.418	0.000	0.000	0.000	0.000
220	A	247	ARG	1	0.841	0.921	19.014	-16.492	-16.492	0.000	0.000	0.000	0.000
221	A	248	GLY	0	-0.004	0.005	20.794	0.385	0.385	0.000	0.000	0.000	0.000
222	A	249	GLY	0	-0.012	-0.002	22.834	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	250	ARG	1	0.869	0.936	14.459	-19.355	-19.355	0.000	0.000	0.000	0.000
224	A	251	ARG	1	0.860	0.876	19.531	-13.096	-13.096	0.000	0.000	0.000	0.000
225	A	252	LEU	0	-0.028	0.011	13.245	0.499	0.499	0.000	0.000	0.000	0.000
226	A	253	VAL	0	0.004	-0.005	14.579	-0.946	-0.946	0.000	0.000	0.000	0.000
227	A	254	ILE	0	-0.013	0.008	10.946	1.734	1.734	0.000	0.000	0.000	0.000
228	A	255	ALA	0	0.016	0.001	11.037	-1.894	-1.894	0.000	0.000	0.000	0.000
229	A	256	MET	0	-0.072	-0.019	10.084	2.682	2.682	0.000	0.000	0.000	0.000
230	A	257	MET	0	-0.020	-0.010	11.120	-2.147	-2.147	0.000	0.000	0.000	0.000
231	A	258	TYR	0	0.020	0.007	11.804	1.747	1.747	0.000	0.000	0.000	0.000
232	A	259	GLY	0	0.030	0.026	13.163	1.102	1.102	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.014	-0.023	13.821	-1.421	-1.421	0.000	0.000	0.000	0.000
234	A	261	VAL	0	-0.020	-0.011	15.273	1.085	1.085	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.911	0.964	13.328	-21.600	-21.600	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.847	-0.928	18.238	13.284	13.284	0.000	0.000	0.000	0.000
237	A	264	GLY	0	-0.007	0.001	20.186	0.326	0.326	0.000	0.000	0.000	0.000
238	A	265	GLY	0	-0.048	-0.011	16.390	0.606	0.606	0.000	0.000	0.000	0.000
239	A	266	PRO	0	0.002	-0.001	12.392	-0.757	-0.757	0.000	0.000	0.000	0.000
240	A	267	THR	0	-0.022	-0.059	15.319	0.101	0.101	0.000	0.000	0.000	0.000
241	A	268	TYR	0	-0.030	-0.061	13.433	1.465	1.465	0.000	0.000	0.000	0.000
242	A	269	TRP	0	-0.017	-0.009	15.204	1.200	1.200	0.000	0.000	0.000	0.000
243	A	270	ASP	-1	-0.785	-0.853	15.569	17.279	17.279	0.000	0.000	0.000	0.000
244	A	271	GLN	0	0.079	0.051	7.609	-1.785	-1.785	0.000	0.000	0.000	0.000
245	A	272	ALA	0	0.030	0.009	11.463	1.747	1.747	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.010	0.010	13.452	0.408	0.408	0.000	0.000	0.000	0.000
247	A	274	THR	0	-0.023	-0.023	10.314	0.084	0.084	0.000	0.000	0.000	0.000
248	A	275	LEU	0	-0.030	-0.017	6.560	1.229	1.229	0.000	0.000	0.000	0.000
249	A	276	PHE	0	-0.005	0.000	10.230	0.590	0.590	0.000	0.000	0.000	0.000
250	A	277	ASP	-1	-0.808	-0.880	13.448	18.203	18.203	0.000	0.000	0.000	0.000
251	A	278	TRP	0	-0.051	-0.034	6.513	-0.180	-0.180	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.004	-0.012	11.024	0.280	0.280	0.000	0.000	0.000	0.000
253	A	280	PHE	0	-0.077	-0.062	11.772	-1.041	-1.041	0.000	0.000	0.000	0.000
254	A	281	ALA	0	-0.027	0.002	13.257	-1.172	-1.172	0.000	0.000	0.000	0.000
255	A	282	LEU	0	-0.069	-0.004	9.258	-0.208	-0.208	0.000	0.000	0.000	0.000
256	A	283	ASN	0	0.025	0.002	12.694	-1.958	-1.958	0.000	0.000	0.000	0.000
257	A	284	PRO	0	0.050	0.004	14.089	1.046	1.046	0.000	0.000	0.000	0.000
258	A	285	GLN	0	-0.042	-0.022	16.270	-0.345	-0.345	0.000	0.000	0.000	0.000
259	A	286	ALA	0	-0.046	-0.002	11.115	0.096	0.096	0.000	0.000	0.000	0.000
260	A	287	SER	0	-0.048	-0.036	10.573	-0.238	-0.238	0.000	0.000	0.000	0.000
261	A	288	VAL	0	-0.016	-0.005	6.246	0.158	0.158	0.000	0.000	0.000	0.000
262	A	289	GLY	0	0.014	0.014	9.673	-0.663	-0.663	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.013	0.005	12.630	-0.299	-0.299	0.000	0.000	0.000	0.000
264	A	291	LEU	0	-0.047	-0.002	13.454	-0.131	-0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)