FMO DATABASE

FMODB ID: LZV79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3160079.80878
FMO2-HF: Nuclear repulsion	3064564.838086
FMO2-HF: Total energy	-95514.970694
FMO2-MP2: Total energy	-95793.026516

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.
14.222	23.73	5.667	-5.842	-9.332	0.028

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 : -0.940 / q_NPA : -0.984

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	0.030	-0.024	2.365	-1.451	3.305	2.446	-2.907	-4.295	0.029
4	A	31	PRO	0	0.001	0.001	4.284	-3.677	-3.653	0.000	-0.040	0.015	0.000
5	A	32	ALA	0	0.034	0.022	7.389	1.927	1.927	0.000	0.000	0.000	0.000
6	A	33	GLY	0	-0.024	-0.009	9.105	-2.298	-2.298	0.000	0.000	0.000	0.000
7	A	34	SER	0	-0.046	-0.015	6.921	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	35	VAL	0	0.034	0.012	8.222	1.343	1.343	0.000	0.000	0.000	0.000
9	A	36	PRO	0	0.015	0.024	5.869	3.110	3.110	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.005	0.003	3.722	-7.774	-7.347	0.005	-0.099	-0.332	0.000
11	A	38	PRO	0	-0.018	-0.004	5.796	2.866	2.866	0.000	0.000	0.000	0.000
12	A	39	ASP	-1	-0.883	-0.930	6.769	40.642	40.642	0.000	0.000	0.000	0.000
13	A	40	GLY	0	-0.002	-0.024	7.792	-3.390	-3.390	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.109	-0.049	9.207	1.065	1.065	0.000	0.000	0.000	0.000
15	A	42	ALA	0	-0.016	-0.012	9.082	-0.774	-0.774	0.000	0.000	0.000	0.000
16	A	43	GLN	0	-0.059	-0.035	8.112	3.762	3.762	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.029	0.007	6.789	2.205	2.205	0.000	0.000	0.000	0.000
18	A	45	TRP	0	0.061	0.009	2.687	-5.589	-4.546	0.739	-0.429	-1.353	0.000
19	A	46	ILE	0	-0.036	-0.017	6.513	3.383	3.383	0.000	0.000	0.000	0.000
20	A	47	VAL	0	0.050	0.029	7.369	-1.992	-1.992	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.006	-0.004	9.507	1.050	1.050	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.781	-0.868	12.481	15.911	15.911	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.001	-0.015	15.801	-0.258	-0.258	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.792	-0.864	18.642	12.689	12.689	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.017	-0.029	18.004	-0.223	-0.223	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.002	0.009	17.180	-0.256	-0.256	0.000	0.000	0.000	0.000
27	A	54	GLN	0	0.007	0.017	14.353	0.205	0.205	0.000	0.000	0.000	0.000
28	A	55	VAL	0	-0.007	-0.011	8.752	0.017	0.017	0.000	0.000	0.000	0.000
29	A	56	LEU	0	-0.024	-0.014	9.560	0.490	0.490	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.052	0.015	4.195	2.600	2.719	-0.001	-0.011	-0.107	0.000
31	A	58	GLY	0	-0.056	-0.021	4.016	-7.488	-7.188	-0.001	-0.041	-0.258	0.000
32	A	59	ARG	1	0.986	1.011	2.383	-42.601	-39.271	2.419	-2.860	-2.889	-0.001
33	A	60	ASP	-1	-0.870	-0.939	3.148	30.232	29.741	0.060	0.545	-0.113	0.000
34	A	61	GLN	0	0.020	0.000	5.700	-1.701	-1.701	0.000	0.000	0.000	0.000
35	A	62	ASN	0	-0.007	-0.019	8.024	-2.713	-2.713	0.000	0.000	0.000	0.000
36	A	63	VAL	0	-0.002	0.008	9.303	-1.781	-1.781	0.000	0.000	0.000	0.000
37	A	64	ALA	0	-0.009	0.001	11.519	0.098	0.098	0.000	0.000	0.000	0.000
38	A	65	HIS	1	0.872	0.932	11.429	-20.852	-20.852	0.000	0.000	0.000	0.000
39	A	66	PRO	0	0.064	0.033	15.959	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	67	PRO	0	0.039	0.038	17.945	0.742	0.742	0.000	0.000	0.000	0.000
41	A	68	ALA	0	0.051	0.053	19.224	0.149	0.149	0.000	0.000	0.000	0.000
42	A	69	SER	0	0.041	0.005	22.151	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	70	THR	0	-0.045	-0.021	17.953	-0.211	-0.211	0.000	0.000	0.000	0.000
44	A	71	ILE	0	0.032	0.019	21.174	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.801	0.888	23.090	-11.425	-11.425	0.000	0.000	0.000	0.000
46	A	73	VAL	0	-0.003	0.006	21.992	-0.362	-0.362	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.018	-0.010	23.561	-0.211	-0.211	0.000	0.000	0.000	0.000
48	A	75	LEU	0	-0.005	-0.001	25.461	-0.325	-0.325	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.019	-0.001	27.854	-0.357	-0.357	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.013	-0.004	24.864	-0.277	-0.277	0.000	0.000	0.000	0.000
51	A	78	VAL	0	-0.019	0.007	29.075	-0.246	-0.246	0.000	0.000	0.000	0.000
52	A	79	ALA	0	0.012	-0.004	31.605	-0.298	-0.298	0.000	0.000	0.000	0.000
53	A	80	LEU	0	-0.055	-0.030	30.342	-0.248	-0.248	0.000	0.000	0.000	0.000
54	A	81	ASP	-1	-0.883	-0.913	32.037	9.480	9.480	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.902	-0.943	34.665	8.177	8.177	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.050	-0.019	36.752	-0.260	-0.260	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.846	-0.909	38.718	7.327	7.327	0.000	0.000	0.000	0.000
58	A	85	LEU	0	0.018	0.000	36.007	0.013	0.013	0.000	0.000	0.000	0.000
59	A	86	ASN	0	-0.044	-0.034	40.007	0.056	0.056	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.048	-0.019	42.066	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.020	-0.029	43.159	0.128	0.128	0.000	0.000	0.000	0.000
62	A	89	VAL	0	0.017	0.019	41.651	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	90	VAL	0	-0.022	-0.016	44.924	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	91	ALA	0	0.019	0.025	43.240	0.027	0.027	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.842	-0.926	43.799	6.884	6.884	0.000	0.000	0.000	0.000
66	A	93	VAL	0	-0.023	-0.037	43.950	0.112	0.112	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.014	0.021	41.702	0.122	0.122	0.000	0.000	0.000	0.000
68	A	95	ASP	-1	-0.775	-0.866	39.549	7.739	7.739	0.000	0.000	0.000	0.000
69	A	96	THR	0	-0.123	-0.078	38.836	0.170	0.170	0.000	0.000	0.000	0.000
70	A	97	GLN	0	-0.031	-0.023	39.811	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	98	ALA	0	-0.040	-0.002	33.995	0.067	0.067	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.930	-0.963	30.711	9.870	9.870	0.000	0.000	0.000	0.000
73	A	100	CYS	0	0.005	-0.008	33.405	0.048	0.048	0.000	0.000	0.000	0.000
74	A	101	ASN	0	-0.003	-0.011	28.785	0.140	0.140	0.000	0.000	0.000	0.000
75	A	102	CYS	0	-0.061	-0.014	31.898	0.051	0.051	0.000	0.000	0.000	0.000
76	A	103	VAL	0	-0.011	0.003	35.045	0.055	0.055	0.000	0.000	0.000	0.000
77	A	104	GLY	0	-0.061	-0.024	36.364	-0.159	-0.159	0.000	0.000	0.000	0.000
78	A	105	VAL	0	-0.027	-0.012	38.655	-0.226	-0.226	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.829	0.877	41.164	-6.960	-6.960	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.040	0.024	44.681	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	108	GLY	0	-0.024	-0.020	46.628	-0.140	-0.140	0.000	0.000	0.000	0.000
82	A	109	ARG	1	0.843	0.920	46.320	-6.625	-6.625	0.000	0.000	0.000	0.000
83	A	110	SER	0	-0.016	-0.007	46.351	0.128	0.128	0.000	0.000	0.000	0.000
84	A	111	TYR	0	0.040	0.030	41.571	0.007	0.007	0.000	0.000	0.000	0.000
85	A	112	THR	0	0.045	0.014	41.559	0.013	0.013	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.079	0.035	38.069	0.166	0.166	0.000	0.000	0.000	0.000
87	A	114	ARG	1	0.804	0.900	35.243	-8.438	-8.438	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.065	0.036	36.591	0.187	0.187	0.000	0.000	0.000	0.000
89	A	116	LEU	0	0.002	0.000	36.599	0.195	0.195	0.000	0.000	0.000	0.000
90	A	117	LEU	0	-0.004	-0.007	31.820	0.306	0.306	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.783	-0.891	32.022	9.205	9.205	0.000	0.000	0.000	0.000
92	A	119	GLY	0	0.006	-0.001	32.510	0.231	0.231	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.084	-0.042	29.277	0.290	0.290	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.057	-0.053	26.623	0.481	0.481	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.009	0.031	27.568	0.417	0.417	0.000	0.000	0.000	0.000
96	A	123	VAL	0	0.023	0.012	29.189	0.204	0.204	0.000	0.000	0.000	0.000
97	A	124	SER	0	-0.009	0.004	27.003	0.164	0.164	0.000	0.000	0.000	0.000
98	A	125	GLY	0	0.001	0.004	28.948	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	126	ASN	0	0.018	-0.021	29.868	0.311	0.311	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.681	-0.824	32.425	8.530	8.530	0.000	0.000	0.000	0.000
101	A	128	ALA	0	0.029	0.028	33.589	-0.202	-0.202	0.000	0.000	0.000	0.000
102	A	129	ALA	0	-0.036	-0.023	31.049	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	130	ASN	0	0.001	-0.009	33.014	0.103	0.103	0.000	0.000	0.000	0.000
104	A	131	THR	0	0.029	0.002	35.697	-0.238	-0.238	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.015	-0.014	33.358	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	133	ALA	0	0.008	-0.004	34.488	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	134	HIS	0	-0.078	-0.035	36.190	-0.212	-0.212	0.000	0.000	0.000	0.000
108	A	135	MET	0	-0.048	-0.014	38.901	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	136	LEU	0	-0.039	-0.004	34.226	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	137	GLY	0	0.023	0.019	38.378	0.028	0.028	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.012	0.007	39.060	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	139	GLN	0	0.010	-0.004	34.052	0.161	0.161	0.000	0.000	0.000	0.000
113	A	140	ASP	-1	-0.869	-0.935	34.512	8.534	8.534	0.000	0.000	0.000	0.000
114	A	141	VAL	0	-0.002	0.001	34.745	0.205	0.205	0.000	0.000	0.000	0.000
115	A	142	THR	0	0.025	0.001	32.191	0.174	0.174	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.006	-0.002	29.250	0.304	0.304	0.000	0.000	0.000	0.000
117	A	144	ALA	0	-0.031	-0.014	30.125	0.319	0.319	0.000	0.000	0.000	0.000
118	A	145	LYS	1	0.810	0.889	31.391	-8.021	-8.021	0.000	0.000	0.000	0.000
119	A	146	MET	0	-0.044	0.000	26.863	0.118	0.118	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.025	0.021	26.192	0.759	0.759	0.000	0.000	0.000	0.000
121	A	148	ALA	0	0.007	0.005	27.115	0.240	0.240	0.000	0.000	0.000	0.000
122	A	149	LYS	1	0.852	0.923	26.696	-9.959	-9.959	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.046	0.019	22.882	0.244	0.244	0.000	0.000	0.000	0.000
124	A	151	ALA	0	0.009	0.004	23.762	0.376	0.376	0.000	0.000	0.000	0.000
125	A	152	THR	0	-0.109	-0.055	25.704	0.047	0.047	0.000	0.000	0.000	0.000
126	A	153	LEU	0	-0.017	-0.011	22.743	0.023	0.023	0.000	0.000	0.000	0.000
127	A	154	GLY	0	-0.014	0.003	21.953	0.493	0.493	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.061	-0.020	19.215	0.709	0.709	0.000	0.000	0.000	0.000
129	A	156	THR	0	-0.014	-0.023	19.873	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	157	SER	0	-0.059	-0.020	16.663	0.049	0.049	0.000	0.000	0.000	0.000
131	A	158	THR	0	-0.054	-0.045	18.649	0.522	0.522	0.000	0.000	0.000	0.000
132	A	159	HIS	0	-0.016	0.004	20.491	-0.416	-0.416	0.000	0.000	0.000	0.000
133	A	160	ALA	0	0.000	-0.008	23.458	0.289	0.289	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.041	-0.039	25.566	-0.235	-0.235	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.016	-0.018	27.675	-0.383	-0.383	0.000	0.000	0.000	0.000
136	A	163	PRO	0	0.050	0.009	28.117	0.369	0.369	0.000	0.000	0.000	0.000
137	A	164	SER	0	0.026	0.016	28.719	0.279	0.279	0.000	0.000	0.000	0.000
138	A	165	GLY	0	0.012	0.001	25.073	0.365	0.365	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.037	-0.008	25.194	0.379	0.379	0.000	0.000	0.000	0.000
140	A	167	ASP	-1	-0.829	-0.878	25.621	11.835	11.835	0.000	0.000	0.000	0.000
141	A	168	GLY	0	0.031	0.000	27.928	-0.377	-0.377	0.000	0.000	0.000	0.000
142	A	169	PRO	0	-0.006	-0.013	30.373	0.141	0.141	0.000	0.000	0.000	0.000
143	A	170	GLY	0	-0.010	0.002	29.997	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	171	GLY	0	0.002	0.008	26.924	0.301	0.301	0.000	0.000	0.000	0.000
145	A	172	SER	0	-0.027	-0.043	22.914	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	173	GLY	0	-0.008	0.017	23.337	0.158	0.158	0.000	0.000	0.000	0.000
147	A	174	ALA	0	-0.055	-0.045	18.822	0.518	0.518	0.000	0.000	0.000	0.000
148	A	175	SER	0	0.047	0.013	17.305	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	176	THR	0	0.051	0.031	12.360	0.766	0.766	0.000	0.000	0.000	0.000
150	A	177	ALA	0	0.035	0.019	9.635	-0.692	-0.692	0.000	0.000	0.000	0.000
151	A	178	HIS	1	0.930	0.942	11.439	-19.507	-19.507	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.772	-0.882	12.654	15.611	15.611	0.000	0.000	0.000	0.000
153	A	180	LEU	0	-0.003	0.003	14.759	-0.795	-0.795	0.000	0.000	0.000	0.000
154	A	181	VAL	0	0.013	0.004	13.189	-0.790	-0.790	0.000	0.000	0.000	0.000
155	A	182	VAL	0	-0.025	-0.002	16.129	-0.682	-0.682	0.000	0.000	0.000	0.000
156	A	183	ILE	0	0.000	-0.006	18.364	-0.819	-0.819	0.000	0.000	0.000	0.000
157	A	184	PHE	0	0.027	-0.011	18.710	-0.560	-0.560	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.858	0.919	18.645	-15.164	-15.164	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.007	0.004	20.931	-0.502	-0.502	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.002	-0.002	23.695	-0.514	-0.514	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.030	-0.016	21.790	-0.471	-0.471	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.027	0.004	24.734	-0.191	-0.191	0.000	0.000	0.000	0.000
163	A	190	ASN	0	0.009	0.007	27.018	-0.534	-0.534	0.000	0.000	0.000	0.000
164	A	191	PRO	0	0.029	0.003	29.478	0.168	0.168	0.000	0.000	0.000	0.000
165	A	192	VAL	0	0.015	0.010	31.673	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	193	PHE	0	0.030	0.016	24.169	0.076	0.076	0.000	0.000	0.000	0.000
167	A	194	ALA	0	0.004	-0.010	27.076	0.207	0.207	0.000	0.000	0.000	0.000
168	A	195	GLN	0	-0.042	-0.019	28.100	0.005	0.005	0.000	0.000	0.000	0.000
169	A	196	ILE	0	0.026	0.015	30.032	0.063	0.063	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.066	-0.022	24.879	0.319	0.319	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.025	-0.004	26.507	0.324	0.324	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.865	-0.904	27.987	9.021	9.021	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.019	-0.007	30.445	0.227	0.227	0.000	0.000	0.000	0.000
174	A	201	SER	0	-0.031	-0.034	31.817	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	202	ALA	0	0.040	0.039	34.551	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	203	MET	0	-0.026	0.009	36.874	0.052	0.052	0.000	0.000	0.000	0.000
177	A	204	PHE	0	0.005	-0.007	38.295	0.020	0.020	0.000	0.000	0.000	0.000
178	A	205	PRO	0	0.019	0.015	40.702	-0.124	-0.124	0.000	0.000	0.000	0.000
179	A	206	SER	0	-0.026	-0.013	43.308	0.103	0.103	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.819	-0.897	45.666	6.551	6.551	0.000	0.000	0.000	0.000
181	A	208	ASN	0	-0.061	-0.036	48.865	-0.127	-0.127	0.000	0.000	0.000	0.000
182	A	209	GLY	0	0.021	0.018	48.947	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	210	GLU	-1	-0.961	-0.980	44.075	7.055	7.055	0.000	0.000	0.000	0.000
184	A	211	GLN	0	-0.039	-0.013	39.281	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	212	LEU	0	0.021	0.001	37.269	0.108	0.108	0.000	0.000	0.000	0.000
186	A	213	ILE	0	-0.053	-0.023	34.379	0.050	0.050	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.011	-0.014	31.925	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	215	ASN	0	0.012	-0.003	27.236	0.363	0.363	0.000	0.000	0.000	0.000
189	A	216	GLN	0	-0.048	-0.032	25.674	0.374	0.374	0.000	0.000	0.000	0.000
190	A	217	ASP	-1	-0.869	-0.944	22.031	14.286	14.286	0.000	0.000	0.000	0.000
191	A	218	GLU	-1	-0.819	-0.906	22.907	12.261	12.261	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.036	-0.018	17.242	0.126	0.126	0.000	0.000	0.000	0.000
193	A	220	LEU	0	-0.023	-0.002	21.596	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	GLN	0	-0.034	-0.018	24.688	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	222	ARG	1	0.805	0.892	21.868	-13.351	-13.351	0.000	0.000	0.000	0.000
196	A	223	TYR	0	-0.067	-0.062	16.931	0.178	0.178	0.000	0.000	0.000	0.000
197	A	224	PRO	0	0.021	0.006	21.755	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	225	GLY	0	0.048	0.024	22.125	0.571	0.571	0.000	0.000	0.000	0.000
199	A	226	ALA	0	0.002	0.014	20.856	0.366	0.366	0.000	0.000	0.000	0.000
200	A	227	ILE	0	-0.072	-0.043	21.504	-0.574	-0.574	0.000	0.000	0.000	0.000
201	A	228	GLY	0	0.086	0.034	22.082	-0.502	-0.502	0.000	0.000	0.000	0.000
202	A	229	GLY	0	0.011	0.004	20.387	0.927	0.927	0.000	0.000	0.000	0.000
203	A	230	LYS	1	0.828	0.936	20.105	-13.000	-13.000	0.000	0.000	0.000	0.000
204	A	231	THR	0	0.015	0.010	19.829	0.738	0.738	0.000	0.000	0.000	0.000
205	A	232	GLY	0	0.002	-0.011	20.033	-0.720	-0.720	0.000	0.000	0.000	0.000
206	A	233	TYR	0	-0.012	-0.007	20.240	0.652	0.652	0.000	0.000	0.000	0.000
207	A	234	THR	0	0.086	0.049	21.852	-0.344	-0.344	0.000	0.000	0.000	0.000
208	A	235	ASN	0	0.027	0.010	22.098	0.797	0.797	0.000	0.000	0.000	0.000
209	A	236	ALA	0	0.014	0.012	21.947	0.487	0.487	0.000	0.000	0.000	0.000
210	A	237	ALA	0	-0.018	-0.013	18.781	0.679	0.679	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.905	0.967	15.917	-15.990	-15.990	0.000	0.000	0.000	0.000
212	A	239	LYS	1	0.930	0.971	16.289	-16.412	-16.412	0.000	0.000	0.000	0.000
213	A	240	THR	0	-0.056	-0.033	15.709	1.211	1.211	0.000	0.000	0.000	0.000
214	A	241	PHE	0	0.034	-0.013	14.907	-0.815	-0.815	0.000	0.000	0.000	0.000
215	A	242	VAL	0	-0.018	0.011	15.097	1.366	1.366	0.000	0.000	0.000	0.000
216	A	243	GLY	0	0.068	0.037	16.175	-1.020	-1.020	0.000	0.000	0.000	0.000
217	A	244	ALA	0	-0.024	-0.012	16.509	1.066	1.066	0.000	0.000	0.000	0.000
218	A	245	ALA	0	0.033	0.031	17.712	-0.572	-0.572	0.000	0.000	0.000	0.000
219	A	246	ALA	0	-0.019	-0.011	19.092	0.387	0.387	0.000	0.000	0.000	0.000
220	A	247	ARG	1	0.884	0.939	19.260	-15.765	-15.765	0.000	0.000	0.000	0.000
221	A	248	GLY	0	-0.004	0.005	20.864	0.361	0.361	0.000	0.000	0.000	0.000
222	A	249	GLY	0	-0.011	-0.002	23.131	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	250	ARG	1	0.897	0.954	14.790	-18.967	-18.967	0.000	0.000	0.000	0.000
224	A	251	ARG	1	0.867	0.895	19.523	-12.778	-12.778	0.000	0.000	0.000	0.000
225	A	252	LEU	0	-0.025	0.013	13.078	0.490	0.490	0.000	0.000	0.000	0.000
226	A	253	VAL	0	0.003	-0.004	14.642	-0.875	-0.875	0.000	0.000	0.000	0.000
227	A	254	ILE	0	-0.014	0.004	11.237	1.652	1.652	0.000	0.000	0.000	0.000
228	A	255	ALA	0	0.018	0.000	11.266	-1.773	-1.773	0.000	0.000	0.000	0.000
229	A	256	MET	0	-0.076	-0.020	10.251	2.597	2.597	0.000	0.000	0.000	0.000
230	A	257	MET	0	-0.030	-0.014	11.075	-2.049	-2.049	0.000	0.000	0.000	0.000
231	A	258	TYR	0	0.015	0.009	11.786	1.666	1.666	0.000	0.000	0.000	0.000
232	A	259	GLY	0	0.028	0.027	13.268	1.138	1.138	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.023	-0.032	13.902	-1.513	-1.513	0.000	0.000	0.000	0.000
234	A	261	VAL	0	-0.026	-0.013	15.346	1.018	1.018	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.934	0.975	13.163	-22.040	-22.040	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.853	-0.925	18.298	13.197	13.197	0.000	0.000	0.000	0.000
237	A	264	GLY	0	-0.003	-0.001	20.228	0.349	0.349	0.000	0.000	0.000	0.000
238	A	265	GLY	0	-0.052	-0.013	16.420	0.610	0.610	0.000	0.000	0.000	0.000
239	A	266	PRO	0	0.015	0.006	12.458	-0.733	-0.733	0.000	0.000	0.000	0.000
240	A	267	THR	0	-0.003	-0.009	15.331	0.185	0.185	0.000	0.000	0.000	0.000
241	A	268	TYR	0	-0.023	-0.053	13.301	1.311	1.311	0.000	0.000	0.000	0.000
242	A	269	TRP	0	0.037	0.023	15.172	1.067	1.067	0.000	0.000	0.000	0.000
243	A	270	ASP	-1	-0.803	-0.895	15.431	17.161	17.161	0.000	0.000	0.000	0.000
244	A	271	GLN	0	0.069	0.031	7.703	-1.642	-1.642	0.000	0.000	0.000	0.000
245	A	272	ALA	0	0.026	0.008	11.561	1.589	1.589	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.008	0.008	13.545	0.335	0.335	0.000	0.000	0.000	0.000
247	A	274	THR	0	-0.002	0.004	9.976	0.120	0.120	0.000	0.000	0.000	0.000
248	A	275	LEU	0	-0.026	-0.018	6.590	1.113	1.113	0.000	0.000	0.000	0.000
249	A	276	PHE	0	-0.008	0.000	10.260	0.471	0.471	0.000	0.000	0.000	0.000
250	A	277	ASP	-1	-0.847	-0.896	13.451	17.987	17.987	0.000	0.000	0.000	0.000
251	A	278	TRP	0	-0.065	-0.050	6.772	-0.440	-0.440	0.000	0.000	0.000	0.000
252	A	279	GLY	0	-0.004	-0.017	11.258	0.255	0.255	0.000	0.000	0.000	0.000
253	A	280	PHE	0	-0.080	-0.060	11.912	-0.948	-0.948	0.000	0.000	0.000	0.000
254	A	281	ALA	0	-0.021	0.003	13.731	-1.074	-1.074	0.000	0.000	0.000	0.000
255	A	282	LEU	0	-0.069	-0.004	9.723	-0.169	-0.169	0.000	0.000	0.000	0.000
256	A	283	ASN	0	0.020	-0.001	13.085	-1.821	-1.821	0.000	0.000	0.000	0.000
257	A	284	PRO	0	0.048	0.006	14.416	1.028	1.028	0.000	0.000	0.000	0.000
258	A	285	GLN	0	-0.036	-0.023	16.628	-0.387	-0.387	0.000	0.000	0.000	0.000
259	A	286	ALA	0	-0.048	0.000	11.269	0.150	0.150	0.000	0.000	0.000	0.000
260	A	287	SER	0	-0.066	-0.041	10.928	-0.120	-0.120	0.000	0.000	0.000	0.000
261	A	288	VAL	0	-0.001	0.000	6.434	0.331	0.331	0.000	0.000	0.000	0.000
262	A	289	GLY	0	0.020	0.015	9.851	-0.494	-0.494	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.053	-0.012	12.616	-0.726	-0.726	0.000	0.000	0.000	0.000
264	A	291	LEU	0	-0.011	0.015	13.495	0.000	0.000	0.000	0.000	0.000	0.000

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