FMO DATABASE

FMODB ID: MVL9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3169777.766118
FMO2-HF: Nuclear repulsion	3074262.438255
FMO2-HF: Total energy	-95515.327863
FMO2-MP2: Total energy	-95793.366618

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.
2.814	17.008	7.921	-9.609	-12.504	0.049

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 : -0.887 / q_NPA : -0.966

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	0.061	0.017	2.667	-6.380	-0.232	1.792	-3.427	-4.513	0.032
4	A	31	PRO	0	-0.003	0.000	3.963	-6.334	-6.148	0.010	-0.125	-0.071	0.001
5	A	32	ALA	0	0.030	0.028	7.707	1.328	1.328	0.000	0.000	0.000	0.000
6	A	33	GLY	0	-0.021	-0.010	9.613	-2.177	-2.177	0.000	0.000	0.000	0.000
7	A	34	SER	0	-0.050	-0.029	7.265	-0.185	-0.185	0.000	0.000	0.000	0.000
8	A	35	VAL	0	0.034	0.008	8.705	1.217	1.217	0.000	0.000	0.000	0.000
9	A	36	PRO	0	0.000	0.010	5.957	2.786	2.786	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.001	0.008	3.116	-9.533	-8.033	0.108	-0.782	-0.826	0.007
11	A	38	PRO	0	-0.034	-0.019	5.943	2.090	2.090	0.000	0.000	0.000	0.000
12	A	39	ASP	-1	-0.898	-0.937	6.833	40.200	40.200	0.000	0.000	0.000	0.000
13	A	40	GLY	0	-0.004	-0.017	7.914	-3.131	-3.131	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.082	-0.030	9.717	0.703	0.703	0.000	0.000	0.000	0.000
15	A	42	ALA	0	-0.024	-0.005	9.462	-0.818	-0.818	0.000	0.000	0.000	0.000
16	A	43	GLN	0	-0.049	-0.034	8.341	3.922	3.922	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.037	-0.001	7.145	0.903	0.903	0.000	0.000	0.000	0.000
18	A	45	TRP	0	0.053	0.012	2.635	-9.824	-6.838	1.774	-1.945	-2.815	0.015
19	A	46	ILE	0	-0.032	-0.017	6.141	3.992	3.992	0.000	0.000	0.000	0.000
20	A	47	VAL	0	0.042	0.023	7.508	-2.616	-2.616	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.011	-0.006	9.498	1.345	1.345	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.781	-0.866	12.474	16.712	16.712	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.015	-0.009	15.697	-0.296	-0.296	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.774	-0.839	18.775	13.007	13.007	0.000	0.000	0.000	0.000
25	A	52	SER	0	-0.002	-0.018	17.484	-0.254	-0.254	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.017	0.007	17.183	-0.433	-0.433	0.000	0.000	0.000	0.000
27	A	54	GLN	0	-0.025	-0.005	13.535	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	55	VAL	0	-0.012	-0.009	8.507	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	56	LEU	0	-0.015	0.000	9.217	0.580	0.580	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.047	0.010	3.840	2.083	2.439	0.003	-0.117	-0.241	0.001
31	A	58	GLY	0	-0.043	-0.027	4.097	-9.687	-9.289	-0.001	-0.084	-0.313	0.000
32	A	59	ARG	1	0.899	0.947	2.208	-36.948	-34.138	4.186	-3.480	-3.516	-0.007
33	A	60	ASP	-1	-0.821	-0.904	3.307	32.315	32.125	0.049	0.351	-0.209	0.000
34	A	61	GLN	0	0.033	0.017	5.533	-3.082	-3.082	0.000	0.000	0.000	0.000
35	A	62	ASN	0	0.021	-0.006	8.104	-1.881	-1.881	0.000	0.000	0.000	0.000
36	A	63	VAL	0	-0.031	-0.010	8.915	-1.844	-1.844	0.000	0.000	0.000	0.000
37	A	64	ALA	0	0.014	0.005	11.386	0.242	0.242	0.000	0.000	0.000	0.000
38	A	65	HIS	1	0.859	0.929	11.194	-20.833	-20.833	0.000	0.000	0.000	0.000
39	A	66	PRO	0	0.053	0.034	16.064	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	67	PRO	0	0.025	0.030	18.307	0.732	0.732	0.000	0.000	0.000	0.000
41	A	68	ALA	0	0.046	0.055	19.649	0.328	0.328	0.000	0.000	0.000	0.000
42	A	69	SER	0	0.015	-0.006	22.267	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	70	THR	0	-0.024	-0.010	17.744	-0.201	-0.201	0.000	0.000	0.000	0.000
44	A	71	ILE	0	0.020	0.015	21.102	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.795	0.884	23.217	-11.546	-11.546	0.000	0.000	0.000	0.000
46	A	73	VAL	0	0.007	0.008	21.807	-0.372	-0.372	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.026	-0.012	23.554	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	75	LEU	0	-0.008	0.001	25.356	-0.330	-0.330	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.015	-0.001	27.516	-0.364	-0.364	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.015	-0.005	24.682	-0.277	-0.277	0.000	0.000	0.000	0.000
51	A	78	VAL	0	-0.012	0.000	28.879	-0.259	-0.259	0.000	0.000	0.000	0.000
52	A	79	ALA	0	0.006	-0.005	31.545	-0.310	-0.310	0.000	0.000	0.000	0.000
53	A	80	LEU	0	-0.050	-0.033	30.192	-0.263	-0.263	0.000	0.000	0.000	0.000
54	A	81	ASP	-1	-0.893	-0.923	31.928	9.736	9.736	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.881	-0.921	34.349	8.235	8.235	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.047	-0.016	36.687	-0.274	-0.274	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.814	-0.892	38.246	7.518	7.518	0.000	0.000	0.000	0.000
58	A	85	LEU	0	0.012	0.009	36.182	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	86	ASN	0	-0.062	-0.050	39.695	0.032	0.032	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.044	-0.024	41.507	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.003	-0.018	42.644	0.121	0.121	0.000	0.000	0.000	0.000
62	A	89	VAL	0	0.011	0.010	41.584	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	90	VAL	0	-0.035	-0.016	44.754	0.022	0.022	0.000	0.000	0.000	0.000
64	A	91	ALA	0	0.030	0.033	42.699	0.011	0.011	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.836	-0.938	43.874	6.875	6.875	0.000	0.000	0.000	0.000
66	A	93	VAL	0	-0.026	-0.021	43.801	0.116	0.116	0.000	0.000	0.000	0.000
67	A	94	ALA	0	0.022	0.020	41.795	0.158	0.158	0.000	0.000	0.000	0.000
68	A	95	ASP	-1	-0.796	-0.892	39.274	7.884	7.884	0.000	0.000	0.000	0.000
69	A	96	THR	0	-0.084	-0.061	38.365	0.204	0.204	0.000	0.000	0.000	0.000
70	A	97	GLN	0	-0.028	-0.012	39.835	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	98	ALA	0	-0.041	-0.002	33.983	0.082	0.082	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.917	-0.953	31.141	9.729	9.729	0.000	0.000	0.000	0.000
73	A	100	CYS	0	-0.026	-0.035	33.060	0.082	0.082	0.000	0.000	0.000	0.000
74	A	101	ASN	0	-0.007	-0.026	29.113	0.312	0.312	0.000	0.000	0.000	0.000
75	A	102	CYS	0	-0.061	0.007	31.478	0.051	0.051	0.000	0.000	0.000	0.000
76	A	103	VAL	0	0.011	0.015	34.622	0.061	0.061	0.000	0.000	0.000	0.000
77	A	104	GLY	0	-0.053	-0.020	35.903	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	105	VAL	0	-0.017	-0.010	38.208	-0.222	-0.222	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.869	0.918	40.776	-7.110	-7.110	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.037	0.024	44.299	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	108	GLY	0	-0.014	-0.016	46.615	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	109	ARG	1	0.789	0.895	45.760	-6.668	-6.668	0.000	0.000	0.000	0.000
83	A	110	SER	0	-0.017	-0.012	46.061	0.104	0.104	0.000	0.000	0.000	0.000
84	A	111	TYR	0	0.023	0.015	41.122	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	112	THR	0	0.032	0.012	41.209	0.021	0.021	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.057	0.024	37.824	0.175	0.175	0.000	0.000	0.000	0.000
87	A	114	ARG	1	0.748	0.844	35.085	-8.650	-8.650	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.077	0.036	36.140	0.178	0.178	0.000	0.000	0.000	0.000
89	A	116	LEU	0	-0.005	-0.002	36.297	0.184	0.184	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.007	0.001	31.338	0.322	0.322	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.791	-0.886	31.686	9.298	9.298	0.000	0.000	0.000	0.000
92	A	119	GLY	0	0.022	-0.004	32.189	0.248	0.248	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.071	-0.024	28.969	0.263	0.263	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.045	-0.035	26.216	0.493	0.493	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.001	0.029	27.297	0.388	0.388	0.000	0.000	0.000	0.000
96	A	123	VAL	0	0.039	0.017	29.007	0.190	0.190	0.000	0.000	0.000	0.000
97	A	124	SER	0	-0.048	-0.020	26.872	0.243	0.243	0.000	0.000	0.000	0.000
98	A	125	GLY	0	0.024	0.014	28.741	0.055	0.055	0.000	0.000	0.000	0.000
99	A	126	ASN	0	0.009	-0.026	29.622	0.384	0.384	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.668	-0.819	32.167	8.685	8.685	0.000	0.000	0.000	0.000
101	A	128	ALA	0	0.013	0.014	33.360	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	129	ALA	0	-0.036	-0.018	30.896	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	130	ASN	0	-0.030	-0.003	32.820	0.154	0.154	0.000	0.000	0.000	0.000
104	A	131	THR	0	0.033	-0.001	35.807	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.017	-0.017	33.158	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	133	ALA	0	0.019	0.001	34.288	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	134	HIS	0	-0.098	-0.045	36.058	-0.255	-0.255	0.000	0.000	0.000	0.000
108	A	135	MET	0	-0.056	-0.021	38.773	-0.093	-0.093	0.000	0.000	0.000	0.000
109	A	136	LEU	0	-0.029	0.006	34.060	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	137	GLY	0	0.022	0.020	38.219	0.030	0.030	0.000	0.000	0.000	0.000
111	A	138	GLY	0	0.009	0.001	38.967	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	139	GLN	0	0.002	-0.009	35.121	0.236	0.236	0.000	0.000	0.000	0.000
113	A	140	ASP	-1	-0.877	-0.941	34.403	8.621	8.621	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.002	0.002	34.596	0.212	0.212	0.000	0.000	0.000	0.000
115	A	142	THR	0	0.035	0.010	32.110	0.172	0.172	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.018	-0.010	29.362	0.309	0.309	0.000	0.000	0.000	0.000
117	A	144	ALA	0	-0.023	-0.011	30.017	0.337	0.337	0.000	0.000	0.000	0.000
118	A	145	LYS	1	0.793	0.872	31.232	-8.149	-8.149	0.000	0.000	0.000	0.000
119	A	146	MET	0	-0.036	0.003	26.899	0.127	0.127	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.028	0.021	26.259	0.782	0.782	0.000	0.000	0.000	0.000
121	A	148	ALA	0	0.004	0.008	27.036	0.262	0.262	0.000	0.000	0.000	0.000
122	A	149	LYS	1	0.848	0.925	26.425	-10.223	-10.223	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.040	0.015	23.012	0.282	0.282	0.000	0.000	0.000	0.000
124	A	151	ALA	0	-0.001	0.000	23.858	0.396	0.396	0.000	0.000	0.000	0.000
125	A	152	THR	0	-0.091	-0.058	25.763	0.022	0.022	0.000	0.000	0.000	0.000
126	A	153	LEU	0	-0.016	-0.004	22.661	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	154	GLY	0	0.006	0.005	21.858	0.561	0.561	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.070	-0.025	19.300	0.817	0.817	0.000	0.000	0.000	0.000
129	A	156	THR	0	0.014	-0.013	19.590	-0.354	-0.354	0.000	0.000	0.000	0.000
130	A	157	SER	0	-0.099	-0.051	16.468	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	158	THR	0	-0.056	-0.046	18.283	0.649	0.649	0.000	0.000	0.000	0.000
132	A	159	HIS	0	-0.017	-0.002	20.583	-0.426	-0.426	0.000	0.000	0.000	0.000
133	A	160	ALA	0	0.023	0.010	23.724	0.243	0.243	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.045	-0.042	25.762	-0.230	-0.230	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.015	-0.022	27.977	-0.373	-0.373	0.000	0.000	0.000	0.000
136	A	163	PRO	0	0.044	0.011	28.353	0.399	0.399	0.000	0.000	0.000	0.000
137	A	164	SER	0	0.023	0.015	28.759	0.296	0.296	0.000	0.000	0.000	0.000
138	A	165	GLY	0	0.016	0.005	25.172	0.355	0.355	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.017	0.001	25.230	0.420	0.420	0.000	0.000	0.000	0.000
140	A	167	ASP	-1	-0.796	-0.868	25.583	12.070	12.070	0.000	0.000	0.000	0.000
141	A	168	GLY	0	0.044	0.025	27.717	-0.362	-0.362	0.000	0.000	0.000	0.000
142	A	169	PRO	0	-0.002	-0.012	30.247	0.155	0.155	0.000	0.000	0.000	0.000
143	A	170	GLY	0	0.007	0.016	29.980	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	171	GLY	0	0.001	0.002	26.712	0.311	0.311	0.000	0.000	0.000	0.000
145	A	172	SER	0	-0.020	-0.046	22.870	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	173	GLY	0	0.019	0.031	23.513	0.244	0.244	0.000	0.000	0.000	0.000
147	A	174	ALA	0	-0.060	-0.047	18.931	0.477	0.477	0.000	0.000	0.000	0.000
148	A	175	SER	0	0.040	0.003	17.604	-0.265	-0.265	0.000	0.000	0.000	0.000
149	A	176	THR	0	0.010	0.009	12.451	0.797	0.797	0.000	0.000	0.000	0.000
150	A	177	ALA	0	0.041	0.024	9.722	-0.677	-0.677	0.000	0.000	0.000	0.000
151	A	178	HIS	1	0.918	0.930	11.728	-19.719	-19.719	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.767	-0.837	12.869	16.165	16.165	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.025	0.015	14.751	-0.806	-0.806	0.000	0.000	0.000	0.000
154	A	181	VAL	0	0.017	0.002	12.833	-0.767	-0.767	0.000	0.000	0.000	0.000
155	A	182	VAL	0	-0.028	-0.001	15.654	-0.672	-0.672	0.000	0.000	0.000	0.000
156	A	183	ILE	0	0.007	-0.003	18.213	-0.822	-0.822	0.000	0.000	0.000	0.000
157	A	184	PHE	0	0.043	0.008	18.310	-0.594	-0.594	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.832	0.911	18.469	-15.798	-15.798	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.003	0.004	20.568	-0.541	-0.541	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.000	-0.003	23.221	-0.533	-0.533	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.032	-0.018	21.747	-0.504	-0.504	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.029	0.003	24.520	-0.192	-0.192	0.000	0.000	0.000	0.000
163	A	190	ASN	0	0.013	0.008	26.803	-0.593	-0.593	0.000	0.000	0.000	0.000
164	A	191	PRO	0	0.022	-0.001	29.132	0.180	0.180	0.000	0.000	0.000	0.000
165	A	192	VAL	0	0.015	0.010	31.282	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	193	PHE	0	0.030	0.012	23.800	0.052	0.052	0.000	0.000	0.000	0.000
167	A	194	ALA	0	0.003	-0.011	26.856	0.193	0.193	0.000	0.000	0.000	0.000
168	A	195	GLN	0	-0.022	0.010	27.880	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	ILE	0	0.020	0.011	30.131	0.134	0.134	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.055	-0.030	24.648	0.315	0.315	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.006	-0.006	26.105	0.425	0.425	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.859	-0.899	27.767	9.090	9.090	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.007	-0.004	30.200	0.253	0.253	0.000	0.000	0.000	0.000
174	A	201	SER	0	-0.027	-0.035	31.438	0.008	0.008	0.000	0.000	0.000	0.000
175	A	202	ALA	0	0.029	0.035	34.239	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	203	MET	0	-0.026	0.009	36.490	0.036	0.036	0.000	0.000	0.000	0.000
177	A	204	PHE	0	0.002	-0.005	38.173	0.062	0.062	0.000	0.000	0.000	0.000
178	A	205	PRO	0	0.049	0.020	40.491	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	206	SER	0	-0.031	-0.019	43.136	0.074	0.074	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.796	-0.889	45.545	6.609	6.609	0.000	0.000	0.000	0.000
181	A	208	ASN	0	-0.069	-0.033	48.320	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	209	GLY	0	0.003	0.011	48.766	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	210	GLU	-1	-0.914	-0.963	43.752	7.267	7.267	0.000	0.000	0.000	0.000
184	A	211	GLN	0	-0.070	-0.029	39.434	-0.242	-0.242	0.000	0.000	0.000	0.000
185	A	212	LEU	0	0.028	0.012	37.032	0.102	0.102	0.000	0.000	0.000	0.000
186	A	213	ILE	0	-0.049	-0.022	34.200	0.045	0.045	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.021	-0.009	31.942	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	215	ASN	0	-0.007	-0.015	26.822	0.362	0.362	0.000	0.000	0.000	0.000
189	A	216	GLN	0	0.000	0.003	25.097	0.382	0.382	0.000	0.000	0.000	0.000
190	A	217	ASP	-1	-0.835	-0.933	21.555	15.098	15.098	0.000	0.000	0.000	0.000
191	A	218	GLU	-1	-0.764	-0.862	22.854	12.837	12.837	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.032	-0.007	17.499	0.049	0.049	0.000	0.000	0.000	0.000
193	A	220	LEU	0	-0.014	-0.009	21.439	0.047	0.047	0.000	0.000	0.000	0.000
194	A	221	GLN	0	-0.061	-0.024	24.515	-0.285	-0.285	0.000	0.000	0.000	0.000
195	A	222	ARG	1	0.802	0.878	21.268	-14.103	-14.103	0.000	0.000	0.000	0.000
196	A	223	TYR	0	-0.061	-0.055	16.756	0.261	0.261	0.000	0.000	0.000	0.000
197	A	224	PRO	0	0.034	0.015	21.921	-0.095	-0.095	0.000	0.000	0.000	0.000
198	A	225	GLY	0	0.048	0.026	22.199	0.552	0.552	0.000	0.000	0.000	0.000
199	A	226	ALA	0	-0.002	0.005	20.879	0.414	0.414	0.000	0.000	0.000	0.000
200	A	227	ILE	0	-0.070	-0.038	21.668	-0.647	-0.647	0.000	0.000	0.000	0.000
201	A	228	GLY	0	0.064	0.025	22.145	-0.522	-0.522	0.000	0.000	0.000	0.000
202	A	229	GLY	0	-0.002	-0.006	20.321	0.974	0.974	0.000	0.000	0.000	0.000
203	A	230	LYS	1	0.805	0.920	19.903	-13.289	-13.289	0.000	0.000	0.000	0.000
204	A	231	THR	0	0.008	0.010	19.240	0.731	0.731	0.000	0.000	0.000	0.000
205	A	232	GLY	0	0.001	-0.009	19.789	-0.785	-0.785	0.000	0.000	0.000	0.000
206	A	233	TYR	0	-0.016	-0.011	20.138	0.968	0.968	0.000	0.000	0.000	0.000
207	A	234	THR	0	0.040	0.013	21.900	-0.325	-0.325	0.000	0.000	0.000	0.000
208	A	235	ASN	0	-0.002	-0.007	22.124	0.671	0.671	0.000	0.000	0.000	0.000
209	A	236	ALA	0	0.001	0.018	21.862	0.375	0.375	0.000	0.000	0.000	0.000
210	A	237	ALA	0	-0.022	-0.009	18.950	0.684	0.684	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.911	0.968	15.150	-16.448	-16.448	0.000	0.000	0.000	0.000
212	A	239	LYS	1	0.951	0.979	16.430	-16.115	-16.115	0.000	0.000	0.000	0.000
213	A	240	THR	0	-0.048	-0.029	15.558	1.281	1.281	0.000	0.000	0.000	0.000
214	A	241	PHE	0	0.015	-0.019	14.508	-0.801	-0.801	0.000	0.000	0.000	0.000
215	A	242	VAL	0	-0.021	0.001	14.787	1.342	1.342	0.000	0.000	0.000	0.000
216	A	243	GLY	0	0.075	0.044	16.027	-1.162	-1.162	0.000	0.000	0.000	0.000
217	A	244	ALA	0	-0.029	-0.015	16.486	1.182	1.182	0.000	0.000	0.000	0.000
218	A	245	ALA	0	0.021	0.021	17.768	-0.603	-0.603	0.000	0.000	0.000	0.000
219	A	246	ALA	0	-0.026	-0.019	19.389	0.340	0.340	0.000	0.000	0.000	0.000
220	A	247	ARG	1	0.820	0.906	18.492	-16.688	-16.688	0.000	0.000	0.000	0.000
221	A	248	GLY	0	0.007	0.007	20.756	0.355	0.355	0.000	0.000	0.000	0.000
222	A	249	GLY	0	-0.016	-0.001	22.537	0.006	0.006	0.000	0.000	0.000	0.000
223	A	250	ARG	1	0.861	0.936	14.046	-19.890	-19.890	0.000	0.000	0.000	0.000
224	A	251	ARG	1	0.864	0.876	19.625	-13.461	-13.461	0.000	0.000	0.000	0.000
225	A	252	LEU	0	-0.029	0.005	13.324	0.575	0.575	0.000	0.000	0.000	0.000
226	A	253	VAL	0	0.000	-0.009	14.865	-1.052	-1.052	0.000	0.000	0.000	0.000
227	A	254	ILE	0	-0.012	0.013	11.129	1.786	1.786	0.000	0.000	0.000	0.000
228	A	255	ALA	0	0.008	0.002	11.053	-1.976	-1.976	0.000	0.000	0.000	0.000
229	A	256	MET	0	-0.063	-0.016	10.111	2.738	2.738	0.000	0.000	0.000	0.000
230	A	257	MET	0	-0.027	-0.011	10.982	-2.152	-2.152	0.000	0.000	0.000	0.000
231	A	258	TYR	0	0.037	0.013	11.867	1.799	1.799	0.000	0.000	0.000	0.000
232	A	259	GLY	0	0.027	0.023	13.205	0.545	0.545	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.028	-0.024	13.748	-1.439	-1.439	0.000	0.000	0.000	0.000
234	A	261	VAL	0	0.002	0.002	15.310	1.064	1.064	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.884	0.939	13.419	-21.073	-21.073	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.839	-0.918	18.491	13.154	13.154	0.000	0.000	0.000	0.000
237	A	264	GLY	0	-0.012	-0.006	20.213	0.384	0.384	0.000	0.000	0.000	0.000
238	A	265	GLY	0	-0.033	-0.003	16.657	0.528	0.528	0.000	0.000	0.000	0.000
239	A	266	PRO	0	-0.009	-0.007	12.814	-0.731	-0.731	0.000	0.000	0.000	0.000
240	A	267	THR	0	-0.017	-0.051	15.543	0.115	0.115	0.000	0.000	0.000	0.000
241	A	268	TYR	0	-0.039	-0.067	13.619	1.482	1.482	0.000	0.000	0.000	0.000
242	A	269	TRP	0	-0.011	0.000	15.234	1.277	1.277	0.000	0.000	0.000	0.000
243	A	270	ASP	-1	-0.782	-0.855	15.959	17.154	17.154	0.000	0.000	0.000	0.000
244	A	271	GLN	0	0.067	0.049	7.876	-1.721	-1.721	0.000	0.000	0.000	0.000
245	A	272	ALA	0	0.029	0.004	11.779	1.750	1.750	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.006	0.003	13.652	0.526	0.526	0.000	0.000	0.000	0.000
247	A	274	THR	0	-0.016	-0.019	10.272	0.079	0.079	0.000	0.000	0.000	0.000
248	A	275	LEU	0	-0.023	-0.016	6.890	1.333	1.333	0.000	0.000	0.000	0.000
249	A	276	PHE	0	0.000	0.004	10.379	0.760	0.760	0.000	0.000	0.000	0.000
250	A	277	ASP	-1	-0.817	-0.883	13.446	18.331	18.331	0.000	0.000	0.000	0.000
251	A	278	TRP	0	-0.037	-0.029	6.514	0.103	0.103	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.008	-0.009	10.755	0.201	0.201	0.000	0.000	0.000	0.000
253	A	280	PHE	0	-0.057	-0.049	11.486	-1.130	-1.130	0.000	0.000	0.000	0.000
254	A	281	ALA	0	-0.026	-0.001	13.005	-1.112	-1.112	0.000	0.000	0.000	0.000
255	A	282	LEU	0	-0.047	0.000	9.238	-0.315	-0.315	0.000	0.000	0.000	0.000
256	A	283	ASN	0	0.004	-0.005	12.562	-1.906	-1.906	0.000	0.000	0.000	0.000
257	A	284	PRO	0	0.047	0.003	14.174	1.021	1.021	0.000	0.000	0.000	0.000
258	A	285	GLN	0	-0.020	-0.009	15.834	-0.237	-0.237	0.000	0.000	0.000	0.000
259	A	286	ALA	0	-0.043	-0.006	11.068	0.231	0.231	0.000	0.000	0.000	0.000
260	A	287	SER	0	-0.045	-0.031	10.093	-0.259	-0.259	0.000	0.000	0.000	0.000
261	A	288	VAL	0	-0.018	-0.006	6.299	-0.164	-0.164	0.000	0.000	0.000	0.000
262	A	289	GLY	0	0.019	0.017	9.583	-0.469	-0.469	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.006	0.004	12.434	-0.289	-0.289	0.000	0.000	0.000	0.000
264	A	291	LEU	0	-0.042	0.001	13.115	-0.306	-0.306	0.000	0.000	0.000	0.000

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