FMO DATABASE

FMODB ID: 52QJZ

Calculation Name: 4N8C-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N8C

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2279192.080024
FMO2-HF: Nuclear repulsion	2193460.026693
FMO2-HF: Total energy	-85732.053331
FMO2-MP2: Total energy	-85981.114828

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1: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.
-35.434	-28.977	1.287	-3.092	-4.651	0.023

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.957

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	L	3	VAL	0	0.009	0.013	3.527	0.167	2.560	0.021	-1.111	-1.303	0.005
4	L	4	MET	0	-0.021	-0.004	5.518	-3.295	-3.295	0.000	0.000	0.000	0.000
5	L	5	SER	0	0.007	-0.010	8.507	-0.186	-0.186	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.020	-0.019	11.575	-0.006	-0.006	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.040	0.019	14.681	-0.399	-0.399	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.071	0.013	18.140	-0.124	-0.124	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.105	0.058	18.210	0.086	0.086	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.013	-0.008	19.472	-0.099	-0.099	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.028	-0.017	23.112	-0.088	-0.088	0.000	0.000	0.000	0.000
12	L	12	ALA	0	-0.002	0.017	25.749	-0.053	-0.053	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.032	-0.011	28.182	-0.106	-0.106	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.010	-0.007	30.967	-0.288	-0.288	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.014	-0.023	34.119	0.107	0.107	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.015	-0.008	34.956	-0.231	-0.231	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.897	-0.944	32.388	9.180	9.180	0.000	0.000	0.000	0.000
18	L	18	LYS	1	0.952	0.984	29.539	-9.581	-9.581	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.021	-0.007	25.403	0.012	0.012	0.000	0.000	0.000	0.000
20	L	20	SER	0	-0.020	-0.015	24.659	-0.063	-0.063	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.027	0.009	19.651	0.145	0.145	0.000	0.000	0.000	0.000
22	L	22	SER	0	-0.006	0.005	17.937	0.249	0.249	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.020	-0.019	12.565	0.542	0.542	0.000	0.000	0.000	0.000
24	L	24	LYS	1	0.942	0.991	13.410	-16.383	-16.383	0.000	0.000	0.000	0.000
25	L	25	SER	0	0.043	0.014	9.195	0.838	0.838	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.015	-0.003	5.661	-1.136	-1.136	0.000	0.000	0.000	0.000
27	L	27	GLN	0	0.029	0.013	5.851	2.728	2.728	0.000	0.000	0.000	0.000
28	L	28	SER	0	-0.024	-0.013	9.430	-0.308	-0.308	0.000	0.000	0.000	0.000
29	L	29	LEU	0	-0.006	0.000	9.086	1.377	1.377	0.000	0.000	0.000	0.000
30	L	30	PHE	0	0.000	0.014	12.290	-0.668	-0.668	0.000	0.000	0.000	0.000
31	L	31	TYR	0	0.029	0.012	15.214	0.518	0.518	0.000	0.000	0.000	0.000
32	L	32	SER	0	0.048	-0.009	16.729	-0.510	-0.510	0.000	0.000	0.000	0.000
33	L	33	SER	0	-0.024	0.006	19.747	-0.672	-0.672	0.000	0.000	0.000	0.000
34	L	34	TYR	0	-0.010	-0.001	17.941	-0.644	-0.644	0.000	0.000	0.000	0.000
35	L	35	GLN	0	-0.074	-0.040	21.299	-0.688	-0.688	0.000	0.000	0.000	0.000
36	L	36	LYS	1	0.966	0.990	19.862	-12.692	-12.692	0.000	0.000	0.000	0.000
37	L	37	ASP	-1	-0.719	-0.822	15.855	16.884	16.884	0.000	0.000	0.000	0.000
38	L	38	LEU	0	-0.047	-0.014	12.631	-0.627	-0.627	0.000	0.000	0.000	0.000
39	L	39	LEU	0	0.012	0.007	12.111	1.936	1.936	0.000	0.000	0.000	0.000
40	L	40	ALA	0	0.011	0.014	13.740	-1.441	-1.441	0.000	0.000	0.000	0.000
41	L	41	TRP	0	-0.012	-0.017	14.695	1.095	1.095	0.000	0.000	0.000	0.000
42	L	42	TYR	0	0.008	-0.023	14.055	-1.080	-1.080	0.000	0.000	0.000	0.000
43	L	43	GLN	0	-0.011	-0.004	18.498	-0.060	-0.060	0.000	0.000	0.000	0.000
44	L	44	GLN	0	-0.001	-0.012	19.036	0.530	0.530	0.000	0.000	0.000	0.000
45	L	45	LYS	1	0.889	0.948	21.753	-10.839	-10.839	0.000	0.000	0.000	0.000
46	L	46	PRO	0	0.059	0.014	24.508	0.326	0.326	0.000	0.000	0.000	0.000
47	L	47	GLY	0	0.018	0.008	25.287	-0.359	-0.359	0.000	0.000	0.000	0.000
48	L	48	GLN	0	-0.043	-0.007	24.952	0.003	0.003	0.000	0.000	0.000	0.000
49	L	49	SER	0	0.029	0.018	21.179	0.297	0.297	0.000	0.000	0.000	0.000
50	L	50	PRO	0	-0.004	-0.004	17.160	-0.541	-0.541	0.000	0.000	0.000	0.000
51	L	51	LYS	1	0.956	0.982	20.024	-11.557	-11.557	0.000	0.000	0.000	0.000
52	L	52	LEU	0	0.043	0.022	18.470	0.348	0.348	0.000	0.000	0.000	0.000
53	L	53	LEU	0	-0.060	-0.028	20.260	-0.716	-0.716	0.000	0.000	0.000	0.000
54	L	54	ILE	0	-0.018	-0.010	19.750	-0.610	-0.610	0.000	0.000	0.000	0.000
55	L	55	TYR	0	0.052	0.024	18.227	0.957	0.957	0.000	0.000	0.000	0.000
56	L	56	TRP	0	0.011	-0.013	17.837	-0.948	-0.948	0.000	0.000	0.000	0.000
57	L	57	ALA	0	0.006	0.014	17.640	-0.683	-0.683	0.000	0.000	0.000	0.000
58	L	58	SER	0	-0.085	-0.053	18.783	-0.496	-0.496	0.000	0.000	0.000	0.000
59	L	59	THR	0	-0.018	0.006	22.213	-0.728	-0.728	0.000	0.000	0.000	0.000
60	L	60	ARG	1	0.854	0.937	23.034	-10.046	-10.046	0.000	0.000	0.000	0.000
61	L	61	GLU	-1	-0.877	-0.947	23.440	12.154	12.154	0.000	0.000	0.000	0.000
62	L	62	SER	0	-0.017	-0.007	25.342	-0.452	-0.452	0.000	0.000	0.000	0.000
63	L	63	GLY	0	0.019	0.006	28.646	0.125	0.125	0.000	0.000	0.000	0.000
64	L	64	VAL	0	-0.032	-0.005	25.071	-0.108	-0.108	0.000	0.000	0.000	0.000
65	L	65	PRO	0	-0.041	-0.029	28.441	-0.205	-0.205	0.000	0.000	0.000	0.000
66	L	66	ASP	-1	-0.884	-0.963	29.326	9.360	9.360	0.000	0.000	0.000	0.000
67	L	67	ARG	1	0.806	0.890	29.770	-9.723	-9.723	0.000	0.000	0.000	0.000
68	L	68	PHE	0	-0.019	0.000	24.855	0.173	0.173	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.013	0.000	25.582	-0.166	-0.166	0.000	0.000	0.000	0.000
70	L	70	GLY	0	0.012	0.021	21.703	0.224	0.224	0.000	0.000	0.000	0.000
71	L	71	SER	0	-0.025	-0.025	21.318	-0.509	-0.509	0.000	0.000	0.000	0.000
72	L	72	GLY	0	0.046	0.016	19.657	0.556	0.556	0.000	0.000	0.000	0.000
73	L	73	SER	0	-0.053	-0.060	18.309	-0.117	-0.117	0.000	0.000	0.000	0.000
74	L	74	GLY	0	-0.011	-0.006	15.772	-0.297	-0.297	0.000	0.000	0.000	0.000
75	L	75	THR	0	0.007	-0.015	12.320	0.987	0.987	0.000	0.000	0.000	0.000
76	L	76	ASP	-1	-0.885	-0.927	14.216	17.344	17.344	0.000	0.000	0.000	0.000
77	L	77	PHE	0	-0.027	-0.005	13.642	-0.862	-0.862	0.000	0.000	0.000	0.000
78	L	78	THR	0	-0.048	-0.041	17.610	-0.034	-0.034	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.014	0.009	20.002	-0.166	-0.166	0.000	0.000	0.000	0.000
80	L	80	THR	0	-0.033	-0.036	21.597	-0.249	-0.249	0.000	0.000	0.000	0.000
81	L	81	ILE	0	0.004	0.012	25.322	-0.061	-0.061	0.000	0.000	0.000	0.000
82	L	82	SER	0	-0.032	-0.032	27.860	-0.164	-0.164	0.000	0.000	0.000	0.000
83	L	83	SER	0	0.015	0.004	31.208	-0.255	-0.255	0.000	0.000	0.000	0.000
84	L	84	VAL	0	-0.032	0.002	29.371	-0.001	-0.001	0.000	0.000	0.000	0.000
85	L	85	LYS	1	1.029	1.003	31.686	-8.927	-8.927	0.000	0.000	0.000	0.000
86	L	86	ALA	0	0.072	0.023	31.810	0.255	0.255	0.000	0.000	0.000	0.000
87	L	87	GLU	-1	-0.984	-0.979	31.718	9.480	9.480	0.000	0.000	0.000	0.000
88	L	88	ASP	-1	-0.733	-0.837	27.965	10.439	10.439	0.000	0.000	0.000	0.000
89	L	89	LEU	0	0.002	0.028	26.836	0.496	0.496	0.000	0.000	0.000	0.000
90	L	90	ALA	0	-0.021	-0.024	23.796	-0.076	-0.076	0.000	0.000	0.000	0.000
91	L	91	VAL	0	-0.016	0.002	18.324	-0.110	-0.110	0.000	0.000	0.000	0.000
92	L	92	TYR	0	0.001	-0.020	19.188	-0.066	-0.066	0.000	0.000	0.000	0.000
93	L	93	PHE	0	-0.008	0.002	13.795	0.291	0.291	0.000	0.000	0.000	0.000
94	L	95	GLN	0	0.042	0.031	9.855	-0.511	-0.511	0.000	0.000	0.000	0.000
95	L	96	GLN	0	0.055	0.032	5.167	-5.931	-5.931	0.000	0.000	0.000	0.000
96	L	97	TYR	0	-0.004	-0.026	8.996	1.306	1.306	0.000	0.000	0.000	0.000
97	L	98	TYR	0	0.010	0.007	8.219	-1.746	-1.746	0.000	0.000	0.000	0.000
98	L	99	THR	0	-0.010	-0.007	4.798	-3.238	-3.199	-0.001	-0.003	-0.035	0.000
99	L	100	TYR	0	-0.046	0.001	6.641	0.857	0.857	0.000	0.000	0.000	0.000
100	L	101	PRO	0	0.063	0.022	2.959	-8.542	-5.114	0.831	-1.736	-2.522	0.018
101	L	102	LEU	0	-0.028	-0.016	4.686	0.345	0.417	-0.001	-0.005	-0.066	0.000
102	L	103	THR	0	-0.013	-0.008	2.491	0.384	0.909	0.437	-0.237	-0.725	0.000
103	L	104	PHE	0	0.010	-0.007	5.848	-3.977	-3.977	0.000	0.000	0.000	0.000
104	L	105	GLY	0	0.013	0.013	8.414	1.704	1.704	0.000	0.000	0.000	0.000
105	L	106	ALA	0	-0.020	-0.025	10.707	-0.179	-0.179	0.000	0.000	0.000	0.000
106	L	107	GLY	0	-0.003	0.004	12.988	-0.995	-0.995	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.082	-0.063	15.968	0.038	0.038	0.000	0.000	0.000	0.000
108	L	109	LYS	1	0.954	0.975	19.260	-12.176	-12.176	0.000	0.000	0.000	0.000
109	L	110	LEU	0	-0.044	-0.017	22.270	-0.227	-0.227	0.000	0.000	0.000	0.000
110	L	111	GLU	-1	-0.849	-0.881	25.603	10.271	10.271	0.000	0.000	0.000	0.000
111	L	112	LEU	0	0.034	0.002	28.652	-0.038	-0.038	0.000	0.000	0.000	0.000
112	L	113	LYS	1	0.929	0.980	32.263	-8.842	-8.842	0.000	0.000	0.000	0.000
113	L	114	ARG	1	0.865	0.929	33.877	-8.170	-8.170	0.000	0.000	0.000	0.000
114	L	115	ALA	0	-0.023	-0.003	36.735	0.105	0.105	0.000	0.000	0.000	0.000
115	L	116	ASP	-1	-0.858	-0.944	35.908	8.659	8.659	0.000	0.000	0.000	0.000
116	L	117	ALA	0	-0.039	-0.023	37.959	-0.250	-0.250	0.000	0.000	0.000	0.000
117	L	118	ALA	0	0.042	0.029	38.409	0.221	0.221	0.000	0.000	0.000	0.000
118	L	119	PRO	0	-0.037	0.005	38.109	-0.070	-0.070	0.000	0.000	0.000	0.000
119	L	120	THR	0	0.031	0.008	40.183	-0.236	-0.236	0.000	0.000	0.000	0.000
120	L	121	VAL	0	-0.020	-0.017	40.784	0.119	0.119	0.000	0.000	0.000	0.000
121	L	122	SER	0	-0.046	-0.024	43.074	-0.222	-0.222	0.000	0.000	0.000	0.000
122	L	123	ILE	0	0.011	0.004	43.395	0.202	0.202	0.000	0.000	0.000	0.000
123	L	124	PHE	0	-0.030	-0.020	44.380	-0.192	-0.192	0.000	0.000	0.000	0.000
124	L	125	PRO	0	0.026	0.016	45.338	0.154	0.154	0.000	0.000	0.000	0.000
125	L	126	PRO	0	0.003	0.010	45.681	0.017	0.017	0.000	0.000	0.000	0.000
126	L	127	SER	0	0.045	0.039	47.272	-0.121	-0.121	0.000	0.000	0.000	0.000
127	L	128	SER	0	0.051	0.011	49.613	0.005	0.005	0.000	0.000	0.000	0.000
128	L	129	GLU	-1	-0.899	-0.961	50.027	6.178	6.178	0.000	0.000	0.000	0.000
129	L	130	GLN	0	0.033	0.002	42.442	-0.042	-0.042	0.000	0.000	0.000	0.000
130	L	131	LEU	0	0.034	0.032	47.838	0.047	0.047	0.000	0.000	0.000	0.000
131	L	132	THR	0	-0.090	-0.031	49.729	-0.046	-0.046	0.000	0.000	0.000	0.000
132	L	133	SER	0	-0.096	-0.053	47.228	-0.003	-0.003	0.000	0.000	0.000	0.000
133	L	134	GLY	0	0.005	-0.005	47.378	0.100	0.100	0.000	0.000	0.000	0.000
134	L	135	GLY	0	-0.029	-0.014	44.220	0.140	0.140	0.000	0.000	0.000	0.000
135	L	136	ALA	0	-0.003	-0.016	43.564	-0.180	-0.180	0.000	0.000	0.000	0.000
136	L	137	SER	0	-0.019	0.010	40.201	0.153	0.153	0.000	0.000	0.000	0.000
137	L	138	VAL	0	-0.006	0.012	41.574	-0.181	-0.181	0.000	0.000	0.000	0.000
138	L	139	VAL	0	0.010	0.011	39.796	0.258	0.258	0.000	0.000	0.000	0.000
139	L	140	CYS	0	-0.061	-0.014	39.098	0.013	0.013	0.000	0.000	0.000	0.000
140	L	141	PHE	0	-0.017	-0.004	38.929	0.284	0.284	0.000	0.000	0.000	0.000
141	L	142	LEU	0	-0.004	-0.016	35.861	-0.196	-0.196	0.000	0.000	0.000	0.000
142	L	143	ASN	0	0.041	0.000	37.551	0.428	0.428	0.000	0.000	0.000	0.000
143	L	144	ASN	0	0.015	0.002	38.695	-0.241	-0.241	0.000	0.000	0.000	0.000
144	L	145	PHE	0	-0.017	-0.002	32.568	-0.166	-0.166	0.000	0.000	0.000	0.000
145	L	146	TYR	0	-0.009	-0.035	31.372	0.139	0.139	0.000	0.000	0.000	0.000
146	L	147	PRO	0	-0.007	-0.003	30.692	-0.230	-0.230	0.000	0.000	0.000	0.000
147	L	148	LYS	1	1.002	0.973	25.442	-11.628	-11.628	0.000	0.000	0.000	0.000
148	L	149	ASP	-1	-0.963	-0.948	26.583	11.532	11.532	0.000	0.000	0.000	0.000
149	L	150	ILE	0	-0.023	-0.012	29.464	-0.399	-0.399	0.000	0.000	0.000	0.000
150	L	151	ASN	0	-0.033	-0.004	29.737	0.539	0.539	0.000	0.000	0.000	0.000
151	L	152	VAL	0	0.031	0.012	32.443	-0.312	-0.312	0.000	0.000	0.000	0.000
152	L	153	LYS	1	0.914	0.967	33.978	-8.301	-8.301	0.000	0.000	0.000	0.000
153	L	154	TRP	0	0.025	0.003	36.280	-0.355	-0.355	0.000	0.000	0.000	0.000
154	L	155	LYS	1	0.883	0.942	38.937	-7.556	-7.556	0.000	0.000	0.000	0.000
155	L	156	ILE	0	0.013	0.004	41.609	-0.089	-0.089	0.000	0.000	0.000	0.000
156	L	157	ASP	-1	-0.784	-0.890	44.495	6.585	6.585	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.004	-0.016	45.805	-0.101	-0.101	0.000	0.000	0.000	0.000
158	L	159	SER	0	-0.087	-0.039	42.227	0.127	0.127	0.000	0.000	0.000	0.000
159	L	160	GLU	-1	-0.918	-0.961	34.843	8.837	8.837	0.000	0.000	0.000	0.000
160	L	161	ARG	1	0.886	0.950	37.585	-8.090	-8.090	0.000	0.000	0.000	0.000
161	L	162	GLN	0	0.056	0.025	31.695	-0.096	-0.096	0.000	0.000	0.000	0.000
162	L	163	ASN	0	-0.005	-0.005	33.058	0.432	0.432	0.000	0.000	0.000	0.000
163	L	164	GLY	0	0.033	0.010	33.556	-0.278	-0.278	0.000	0.000	0.000	0.000
164	L	165	VAL	0	-0.014	0.014	33.014	-0.226	-0.226	0.000	0.000	0.000	0.000
165	L	166	LEU	0	-0.003	-0.004	29.287	0.378	0.378	0.000	0.000	0.000	0.000
166	L	167	ASN	0	0.023	0.011	29.974	-0.663	-0.663	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.012	0.005	29.869	0.469	0.469	0.000	0.000	0.000	0.000
168	L	169	TRP	0	0.024	0.001	27.058	-0.218	-0.218	0.000	0.000	0.000	0.000
169	L	170	THR	0	0.029	0.021	30.388	0.117	0.117	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.928	-0.963	28.504	11.131	11.131	0.000	0.000	0.000	0.000
171	L	172	GLN	0	-0.105	-0.066	30.256	-0.075	-0.075	0.000	0.000	0.000	0.000
172	L	173	ASP	-1	-0.809	-0.895	32.170	8.142	8.142	0.000	0.000	0.000	0.000
173	L	174	SER	0	-0.030	-0.026	35.645	-0.073	-0.073	0.000	0.000	0.000	0.000
174	L	175	LYS	1	0.875	0.932	36.545	-7.446	-7.446	0.000	0.000	0.000	0.000
175	L	176	ASP	-1	-0.807	-0.884	39.086	7.847	7.847	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.000	0.001	35.312	0.025	0.025	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.095	-0.054	35.022	0.232	0.232	0.000	0.000	0.000	0.000
178	L	179	TYR	0	-0.054	-0.054	29.486	0.351	0.351	0.000	0.000	0.000	0.000
179	L	180	SER	0	0.047	0.028	34.307	-0.381	-0.381	0.000	0.000	0.000	0.000
180	L	181	MET	0	-0.044	-0.004	31.640	0.338	0.338	0.000	0.000	0.000	0.000
181	L	182	SER	0	-0.010	0.012	34.437	-0.250	-0.250	0.000	0.000	0.000	0.000
182	L	183	SER	0	0.009	-0.006	34.273	0.251	0.251	0.000	0.000	0.000	0.000
183	L	184	THR	0	0.009	-0.002	35.452	-0.387	-0.387	0.000	0.000	0.000	0.000
184	L	185	LEU	0	-0.001	0.011	36.081	0.261	0.261	0.000	0.000	0.000	0.000
185	L	186	THR	0	-0.026	-0.033	37.389	-0.276	-0.276	0.000	0.000	0.000	0.000
186	L	187	LEU	0	-0.054	-0.024	38.821	0.141	0.141	0.000	0.000	0.000	0.000
187	L	188	THR	0	0.055	0.022	41.586	-0.075	-0.075	0.000	0.000	0.000	0.000
188	L	189	LYS	1	0.980	0.990	44.043	-6.212	-6.212	0.000	0.000	0.000	0.000
189	L	190	ASP	-1	-0.877	-0.938	47.529	6.388	6.388	0.000	0.000	0.000	0.000
190	L	191	GLU	-1	-0.988	-1.004	42.500	7.448	7.448	0.000	0.000	0.000	0.000
191	L	192	TYR	0	0.061	0.013	45.720	-0.044	-0.044	0.000	0.000	0.000	0.000
192	L	193	GLU	-1	-0.876	-0.953	47.055	6.058	6.058	0.000	0.000	0.000	0.000
193	L	194	ARG	1	0.887	0.966	45.387	-6.930	-6.930	0.000	0.000	0.000	0.000
194	L	195	HIS	1	0.797	0.906	45.442	-6.900	-6.900	0.000	0.000	0.000	0.000
195	L	196	ASN	0	0.047	0.023	49.591	-0.106	-0.106	0.000	0.000	0.000	0.000
196	L	197	SER	0	0.015	0.056	48.757	0.011	0.011	0.000	0.000	0.000	0.000
197	L	198	TYR	0	-0.027	-0.021	44.270	0.241	0.241	0.000	0.000	0.000	0.000
198	L	199	THR	0	0.038	0.028	43.128	-0.159	-0.159	0.000	0.000	0.000	0.000
199	L	201	GLU	-1	-0.893	-0.971	39.383	7.425	7.425	0.000	0.000	0.000	0.000
200	L	202	ALA	0	0.018	0.013	37.180	0.272	0.272	0.000	0.000	0.000	0.000
201	L	203	THR	0	-0.006	-0.003	34.857	-0.241	-0.241	0.000	0.000	0.000	0.000
202	L	204	HIS	0	0.049	0.015	34.055	0.064	0.064	0.000	0.000	0.000	0.000
203	L	205	LYS	1	0.958	0.975	32.007	-9.409	-9.409	0.000	0.000	0.000	0.000
204	L	206	THR	0	-0.032	-0.035	35.614	-0.167	-0.167	0.000	0.000	0.000	0.000
205	L	207	SER	0	-0.034	-0.016	38.938	-0.303	-0.303	0.000	0.000	0.000	0.000
206	L	208	THR	0	-0.021	-0.006	39.319	0.159	0.159	0.000	0.000	0.000	0.000
207	L	209	SER	0	0.022	0.018	40.620	0.035	0.035	0.000	0.000	0.000	0.000
208	L	210	PRO	0	-0.010	-0.003	39.686	0.007	0.007	0.000	0.000	0.000	0.000
209	L	211	ILE	0	0.000	0.014	40.917	-0.221	-0.221	0.000	0.000	0.000	0.000
210	L	212	VAL	0	0.015	0.004	42.077	0.163	0.163	0.000	0.000	0.000	0.000
211	L	213	LYS	1	0.887	0.949	44.179	-6.851	-6.851	0.000	0.000	0.000	0.000
212	L	214	SER	0	0.021	-0.026	45.115	0.111	0.111	0.000	0.000	0.000	0.000
213	L	215	PHE	0	0.006	0.007	46.280	-0.092	-0.092	0.000	0.000	0.000	0.000
214	L	216	ASN	0	0.060	0.016	49.845	0.209	0.209	0.000	0.000	0.000	0.000
215	L	217	ARG	1	0.864	0.939	50.743	-6.153	-6.153	0.000	0.000	0.000	0.000
216	L	218	ASN	0	-0.082	-0.058	52.534	-0.103	-0.103	0.000	0.000	0.000	0.000
217	L	219	GLU	-1	-0.976	-0.973	55.335	5.517	5.517	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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