FMO DATABASE

FMODB ID: LNJL9

Calculation Name: 5CDD-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CDD

Chain ID: C

ChEMBL ID:

UniProt ID: D1FK67

Base Structure: X-ray

Registration Date: 2023-09-20

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2175039.581709
FMO2-HF: Nuclear repulsion	2097056.223212
FMO2-HF: Total energy	-77983.358497
FMO2-MP2: Total energy	-78212.424652

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(C:59:ASP)

Summations of interaction energy for fragment #1(C:59: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.
-58.732	-51.589	0.357	-3.527	-3.973	0.022

Interaction energy analysis for fragmet #1(C:59:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.799 / q_NPA : -0.890

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	C	61	HIS	0	0.012	0.014	3.249	-18.402	-13.498	0.057	-2.617	-2.343	0.019
4	C	62	SER	0	-0.029	-0.021	2.441	-10.700	-8.829	0.300	-0.821	-1.351	0.003
5	C	63	ILE	0	0.010	0.001	4.123	-6.329	-5.961	0.000	-0.089	-0.279	0.000
6	C	64	ILE	0	0.034	0.008	6.370	-4.375	-4.375	0.000	0.000	0.000	0.000
7	C	65	GLN	0	0.040	0.014	7.157	-4.004	-4.004	0.000	0.000	0.000	0.000
8	C	66	PHE	0	-0.052	-0.029	8.311	-2.346	-2.346	0.000	0.000	0.000	0.000
9	C	67	LEU	0	0.034	0.009	10.216	-2.299	-2.299	0.000	0.000	0.000	0.000
10	C	68	GLN	0	-0.008	0.012	11.734	-2.470	-2.470	0.000	0.000	0.000	0.000
11	C	69	ARG	1	0.891	0.963	11.054	-21.838	-21.838	0.000	0.000	0.000	0.000
12	C	70	PRO	0	0.042	0.033	15.155	-0.027	-0.027	0.000	0.000	0.000	0.000
13	C	71	VAL	0	-0.046	-0.015	17.861	0.118	0.118	0.000	0.000	0.000	0.000
14	C	72	LEU	0	-0.003	-0.001	20.588	-0.153	-0.153	0.000	0.000	0.000	0.000
15	C	73	ILE	0	-0.054	-0.030	21.747	0.143	0.143	0.000	0.000	0.000	0.000
16	C	74	ASP	-1	-0.788	-0.897	25.201	9.600	9.600	0.000	0.000	0.000	0.000
17	C	75	ASN	0	0.009	0.007	28.899	0.395	0.395	0.000	0.000	0.000	0.000
18	C	76	ILE	0	-0.051	-0.005	31.712	-0.199	-0.199	0.000	0.000	0.000	0.000
19	C	77	GLU	-1	-0.808	-0.922	34.994	7.608	7.608	0.000	0.000	0.000	0.000
20	C	78	ILE	0	-0.060	-0.030	38.310	-0.124	-0.124	0.000	0.000	0.000	0.000
21	C	79	ILE	0	0.026	-0.004	41.053	-0.067	-0.067	0.000	0.000	0.000	0.000
22	C	80	ALA	0	0.021	-0.003	44.587	-0.056	-0.056	0.000	0.000	0.000	0.000
23	C	81	GLY	0	0.014	0.032	47.306	-0.111	-0.111	0.000	0.000	0.000	0.000
24	C	82	THR	0	-0.028	-0.016	48.025	0.099	0.099	0.000	0.000	0.000	0.000
25	C	83	THR	0	-0.034	-0.022	49.195	-0.078	-0.078	0.000	0.000	0.000	0.000
26	C	84	ALA	0	0.044	0.038	46.020	-0.047	-0.047	0.000	0.000	0.000	0.000
27	C	85	ASP	-1	-0.875	-0.962	44.790	6.790	6.790	0.000	0.000	0.000	0.000
28	C	86	ALA	0	-0.048	-0.040	42.538	0.160	0.160	0.000	0.000	0.000	0.000
29	C	87	ALA	0	0.039	0.006	42.593	0.139	0.139	0.000	0.000	0.000	0.000
30	C	88	LYS	1	0.911	0.981	45.140	-6.677	-6.677	0.000	0.000	0.000	0.000
31	C	89	PRO	0	-0.038	0.000	44.708	0.142	0.142	0.000	0.000	0.000	0.000
32	C	90	LEU	0	-0.017	-0.017	41.965	-0.123	-0.123	0.000	0.000	0.000	0.000
33	C	91	SER	0	0.001	-0.022	45.802	-0.217	-0.217	0.000	0.000	0.000	0.000
34	C	92	ARG	1	0.897	0.943	48.481	-5.754	-5.754	0.000	0.000	0.000	0.000
35	C	93	TYR	0	-0.014	-0.027	50.726	-0.023	-0.023	0.000	0.000	0.000	0.000
36	C	94	VAL	0	0.064	0.028	46.818	0.015	0.015	0.000	0.000	0.000	0.000
37	C	95	LEU	0	-0.019	-0.005	50.282	0.007	0.007	0.000	0.000	0.000	0.000
38	C	96	ASP	-1	-0.783	-0.869	51.573	6.133	6.133	0.000	0.000	0.000	0.000
39	C	97	GLN	0	0.060	0.024	46.814	0.137	0.137	0.000	0.000	0.000	0.000
40	C	98	GLN	0	-0.082	-0.031	47.436	0.115	0.115	0.000	0.000	0.000	0.000
41	C	99	ASN	0	-0.154	-0.083	49.444	0.031	0.031	0.000	0.000	0.000	0.000
42	C	100	SER	0	0.013	0.013	43.939	0.059	0.059	0.000	0.000	0.000	0.000
43	C	101	GLN	0	-0.004	0.026	42.505	-0.200	-0.200	0.000	0.000	0.000	0.000
44	C	102	LYS	1	0.915	0.965	42.618	-6.796	-6.796	0.000	0.000	0.000	0.000
45	C	103	TYR	0	0.000	-0.005	36.863	-0.021	-0.021	0.000	0.000	0.000	0.000
46	C	104	VAL	0	0.011	0.010	37.268	-0.054	-0.054	0.000	0.000	0.000	0.000
47	C	105	ARG	1	0.826	0.894	32.697	-9.084	-9.084	0.000	0.000	0.000	0.000
48	C	106	SER	0	-0.005	0.003	33.007	-0.034	-0.034	0.000	0.000	0.000	0.000
49	C	107	TRP	0	-0.009	-0.015	27.681	0.092	0.092	0.000	0.000	0.000	0.000
50	C	108	THR	0	0.025	0.024	27.322	-0.139	-0.139	0.000	0.000	0.000	0.000
51	C	109	LEU	0	-0.037	0.017	23.245	0.565	0.565	0.000	0.000	0.000	0.000
52	C	110	PRO	0	0.039	-0.001	20.118	-0.294	-0.294	0.000	0.000	0.000	0.000
53	C	111	SER	0	-0.012	-0.052	21.050	0.502	0.502	0.000	0.000	0.000	0.000
54	C	112	THR	0	-0.035	-0.042	21.804	0.090	0.090	0.000	0.000	0.000	0.000
55	C	113	VAL	0	-0.003	0.001	18.606	0.068	0.068	0.000	0.000	0.000	0.000
56	C	114	LEU	0	-0.049	-0.023	15.799	0.777	0.777	0.000	0.000	0.000	0.000
57	C	115	LYS	1	0.869	0.910	17.660	-12.382	-12.382	0.000	0.000	0.000	0.000
58	C	116	ALA	0	0.019	0.037	20.050	-0.249	-0.249	0.000	0.000	0.000	0.000
59	C	117	GLY	0	-0.025	-0.036	17.641	0.796	0.796	0.000	0.000	0.000	0.000
60	C	118	GLY	0	-0.017	-0.002	15.845	0.743	0.743	0.000	0.000	0.000	0.000
61	C	119	LYS	1	0.763	0.866	13.284	-17.142	-17.142	0.000	0.000	0.000	0.000
62	C	120	ALA	0	0.068	0.047	12.882	1.628	1.628	0.000	0.000	0.000	0.000
63	C	121	GLN	0	0.013	-0.005	13.449	1.135	1.135	0.000	0.000	0.000	0.000
64	C	122	LYS	1	0.867	0.950	7.404	-25.333	-25.333	0.000	0.000	0.000	0.000
65	C	123	LEU	0	-0.019	-0.004	8.581	2.933	2.933	0.000	0.000	0.000	0.000
66	C	124	ALA	0	0.054	0.028	10.477	-1.000	-1.000	0.000	0.000	0.000	0.000
67	C	125	ASN	0	-0.034	-0.029	9.995	0.743	0.743	0.000	0.000	0.000	0.000
68	C	126	PHE	0	0.035	0.027	5.240	1.057	1.057	0.000	0.000	0.000	0.000
69	C	127	LYS	1	0.794	0.880	11.432	-18.036	-18.036	0.000	0.000	0.000	0.000
70	C	128	TYR	0	-0.003	-0.005	13.236	-1.247	-1.247	0.000	0.000	0.000	0.000
71	C	129	LEU	0	0.026	0.012	12.821	2.256	2.256	0.000	0.000	0.000	0.000
72	C	130	ARG	1	0.849	0.921	14.463	-17.433	-17.433	0.000	0.000	0.000	0.000
73	C	131	CYS	0	-0.042	-0.017	15.333	1.317	1.317	0.000	0.000	0.000	0.000
74	C	132	ASP	-1	-0.759	-0.859	17.653	14.510	14.510	0.000	0.000	0.000	0.000
75	C	133	VAL	0	-0.027	-0.033	19.273	0.760	0.760	0.000	0.000	0.000	0.000
76	C	134	GLN	0	0.011	0.029	20.093	-1.237	-1.237	0.000	0.000	0.000	0.000
77	C	135	VAL	0	0.025	-0.005	22.040	0.122	0.122	0.000	0.000	0.000	0.000
78	C	136	LYS	1	0.860	0.928	24.921	-11.754	-11.754	0.000	0.000	0.000	0.000
79	C	137	LEU	0	-0.019	0.005	26.651	0.078	0.078	0.000	0.000	0.000	0.000
80	C	138	VAL	0	-0.005	-0.014	28.118	-0.116	-0.116	0.000	0.000	0.000	0.000
81	C	139	LEU	0	-0.010	0.003	30.904	-0.063	-0.063	0.000	0.000	0.000	0.000
82	C	140	ASN	0	-0.032	-0.016	34.673	-0.060	-0.060	0.000	0.000	0.000	0.000
83	C	141	ALA	0	0.041	0.039	36.762	-0.112	-0.112	0.000	0.000	0.000	0.000
84	C	142	ASN	0	-0.027	-0.009	40.433	-0.165	-0.165	0.000	0.000	0.000	0.000
85	C	143	PRO	0	0.047	-0.005	43.749	-0.021	-0.021	0.000	0.000	0.000	0.000
86	C	144	PHE	0	-0.044	-0.015	46.256	-0.126	-0.126	0.000	0.000	0.000	0.000
87	C	145	VAL	0	-0.016	-0.003	44.675	-0.114	-0.114	0.000	0.000	0.000	0.000
88	C	146	ALA	0	-0.003	0.003	45.063	0.129	0.129	0.000	0.000	0.000	0.000
89	C	147	GLY	0	0.004	-0.015	44.530	-0.058	-0.058	0.000	0.000	0.000	0.000
90	C	148	ARG	1	0.795	0.880	41.370	-7.289	-7.289	0.000	0.000	0.000	0.000
91	C	149	MET	0	-0.066	-0.030	38.351	-0.046	-0.046	0.000	0.000	0.000	0.000
92	C	150	TYR	0	0.007	-0.017	37.726	0.035	0.035	0.000	0.000	0.000	0.000
93	C	151	LEU	0	-0.020	-0.001	29.891	0.015	0.015	0.000	0.000	0.000	0.000
94	C	152	ALA	0	0.051	0.026	33.664	0.085	0.085	0.000	0.000	0.000	0.000
95	C	153	TYR	0	0.007	-0.011	29.788	0.161	0.161	0.000	0.000	0.000	0.000
96	C	154	SER	0	-0.038	-0.052	32.105	-0.173	-0.173	0.000	0.000	0.000	0.000
97	C	155	PRO	0	0.028	-0.005	29.593	0.115	0.115	0.000	0.000	0.000	0.000
98	C	156	TYR	0	0.014	0.005	26.515	-0.235	-0.235	0.000	0.000	0.000	0.000
99	C	157	ASP	-1	-0.731	-0.810	31.702	8.473	8.473	0.000	0.000	0.000	0.000
100	C	158	ASP	-1	-0.810	-0.886	32.227	9.822	9.822	0.000	0.000	0.000	0.000
101	C	159	LYS	1	0.789	0.880	29.652	-10.592	-10.592	0.000	0.000	0.000	0.000
102	C	160	VAL	0	-0.012	0.003	34.493	-0.046	-0.046	0.000	0.000	0.000	0.000
103	C	161	ASP	-1	-0.836	-0.906	37.424	7.257	7.257	0.000	0.000	0.000	0.000
104	C	162	THR	0	0.075	0.028	41.106	0.097	0.097	0.000	0.000	0.000	0.000
105	C	163	ALA	0	-0.009	-0.008	42.521	0.024	0.024	0.000	0.000	0.000	0.000
106	C	164	ARG	1	0.782	0.877	40.112	-7.612	-7.612	0.000	0.000	0.000	0.000
107	C	165	SER	0	0.006	0.015	38.592	0.127	0.127	0.000	0.000	0.000	0.000
108	C	166	VAL	0	0.001	-0.009	36.977	-0.237	-0.237	0.000	0.000	0.000	0.000
109	C	167	LEU	0	-0.063	-0.037	38.400	-0.211	-0.211	0.000	0.000	0.000	0.000
110	C	168	GLN	0	-0.028	-0.027	41.765	-0.382	-0.382	0.000	0.000	0.000	0.000
111	C	169	THR	0	0.035	0.028	43.011	-0.215	-0.215	0.000	0.000	0.000	0.000
112	C	170	SER	0	-0.012	-0.007	45.717	0.017	0.017	0.000	0.000	0.000	0.000
113	C	171	ARG	1	0.960	0.985	45.530	-6.423	-6.423	0.000	0.000	0.000	0.000
114	C	172	ALA	0	-0.034	-0.028	45.024	0.115	0.115	0.000	0.000	0.000	0.000
115	C	173	GLY	0	0.039	0.025	44.538	0.091	0.091	0.000	0.000	0.000	0.000
116	C	174	VAL	0	0.015	0.013	40.075	0.169	0.169	0.000	0.000	0.000	0.000
117	C	175	THR	0	-0.073	-0.036	40.042	0.194	0.194	0.000	0.000	0.000	0.000
118	C	176	GLY	0	-0.015	-0.001	41.120	0.018	0.018	0.000	0.000	0.000	0.000
119	C	177	TYR	0	-0.042	-0.016	36.063	0.037	0.037	0.000	0.000	0.000	0.000
120	C	178	PRO	0	-0.018	-0.006	32.734	-0.092	-0.092	0.000	0.000	0.000	0.000
121	C	179	GLY	0	0.051	0.002	33.417	0.189	0.189	0.000	0.000	0.000	0.000
122	C	180	VAL	0	-0.047	-0.004	31.858	-0.059	-0.059	0.000	0.000	0.000	0.000
123	C	181	GLU	-1	-0.870	-0.927	34.907	7.576	7.576	0.000	0.000	0.000	0.000
124	C	182	LEU	0	-0.007	-0.001	34.651	0.207	0.207	0.000	0.000	0.000	0.000
125	C	183	ASP	-1	-0.815	-0.905	37.642	7.021	7.021	0.000	0.000	0.000	0.000
126	C	184	PHE	0	0.014	-0.027	38.789	0.102	0.102	0.000	0.000	0.000	0.000
127	C	185	GLN	0	-0.006	-0.002	40.914	0.089	0.089	0.000	0.000	0.000	0.000
128	C	186	LEU	0	-0.085	-0.031	40.910	-0.102	-0.102	0.000	0.000	0.000	0.000
129	C	187	ASP	-1	-0.848	-0.905	35.657	8.425	8.425	0.000	0.000	0.000	0.000
130	C	188	ASN	0	0.020	0.000	34.441	-0.142	-0.142	0.000	0.000	0.000	0.000
131	C	189	SER	0	-0.029	-0.036	30.050	0.281	0.281	0.000	0.000	0.000	0.000
132	C	190	VAL	0	-0.003	0.023	31.120	-0.075	-0.075	0.000	0.000	0.000	0.000
133	C	191	GLU	-1	-0.852	-0.931	24.869	12.114	12.114	0.000	0.000	0.000	0.000
134	C	192	MET	0	-0.011	0.003	26.764	-0.443	-0.443	0.000	0.000	0.000	0.000
135	C	193	THR	0	-0.013	-0.020	23.010	0.353	0.353	0.000	0.000	0.000	0.000
136	C	194	ILE	0	-0.046	-0.020	24.278	-0.494	-0.494	0.000	0.000	0.000	0.000
137	C	195	PRO	0	-0.002	-0.006	23.776	0.643	0.643	0.000	0.000	0.000	0.000
138	C	196	TYR	0	-0.027	-0.037	19.943	0.030	0.030	0.000	0.000	0.000	0.000
139	C	197	ALA	0	-0.014	-0.004	22.718	-0.347	-0.347	0.000	0.000	0.000	0.000
140	C	198	SER	0	0.007	0.012	23.075	-0.670	-0.670	0.000	0.000	0.000	0.000
141	C	199	PHE	0	-0.019	-0.011	25.060	0.061	0.061	0.000	0.000	0.000	0.000
142	C	200	GLN	0	-0.054	-0.038	23.171	-0.273	-0.273	0.000	0.000	0.000	0.000
143	C	201	GLU	-1	-0.831	-0.902	20.099	14.756	14.756	0.000	0.000	0.000	0.000
144	C	202	ALA	0	-0.082	-0.045	16.882	0.981	0.981	0.000	0.000	0.000	0.000
145	C	203	TYR	0	-0.014	-0.008	18.051	-0.494	-0.494	0.000	0.000	0.000	0.000
146	C	204	ASP	-1	-0.755	-0.864	17.491	16.927	16.927	0.000	0.000	0.000	0.000
147	C	205	LEU	0	-0.015	-0.014	13.228	-0.496	-0.496	0.000	0.000	0.000	0.000
148	C	206	VAL	0	-0.093	-0.051	16.805	-0.351	-0.351	0.000	0.000	0.000	0.000
149	C	207	THR	0	-0.059	-0.056	18.943	-0.640	-0.640	0.000	0.000	0.000	0.000
150	C	208	GLY	0	0.028	0.030	21.339	-0.522	-0.522	0.000	0.000	0.000	0.000
151	C	209	THR	0	-0.034	-0.020	22.721	-0.505	-0.505	0.000	0.000	0.000	0.000
152	C	210	GLU	-1	-0.837	-0.908	22.270	13.478	13.478	0.000	0.000	0.000	0.000
153	C	211	ASP	-1	-0.734	-0.808	24.326	13.160	13.160	0.000	0.000	0.000	0.000
154	C	212	PHE	0	0.022	0.001	21.203	-0.422	-0.422	0.000	0.000	0.000	0.000
155	C	213	VAL	0	-0.045	-0.009	25.827	-0.357	-0.357	0.000	0.000	0.000	0.000
156	C	214	GLN	0	-0.016	0.009	28.187	0.251	0.251	0.000	0.000	0.000	0.000
157	C	215	LEU	0	-0.022	-0.009	27.551	-0.116	-0.116	0.000	0.000	0.000	0.000
158	C	216	TYR	0	-0.009	-0.031	30.852	-0.094	-0.094	0.000	0.000	0.000	0.000
159	C	217	LEU	0	0.046	0.027	34.028	0.071	0.071	0.000	0.000	0.000	0.000
160	C	218	PHE	0	0.023	-0.002	35.745	-0.207	-0.207	0.000	0.000	0.000	0.000
161	C	219	PRO	0	0.053	0.033	39.457	0.058	0.058	0.000	0.000	0.000	0.000
162	C	220	ILE	0	0.006	0.017	41.074	-0.172	-0.172	0.000	0.000	0.000	0.000
163	C	221	THR	0	-0.015	-0.012	44.157	-0.158	-0.158	0.000	0.000	0.000	0.000
164	C	222	PRO	0	-0.040	-0.014	45.688	0.110	0.110	0.000	0.000	0.000	0.000
165	C	223	VAL	0	0.024	0.004	43.893	-0.004	-0.004	0.000	0.000	0.000	0.000
166	C	224	LEU	0	-0.020	-0.001	46.652	-0.150	-0.150	0.000	0.000	0.000	0.000
167	C	225	GLY	0	0.074	0.033	48.718	0.110	0.110	0.000	0.000	0.000	0.000
168	C	226	PRO	0	-0.053	-0.015	50.233	-0.117	-0.117	0.000	0.000	0.000	0.000
169	C	227	LYS	1	0.939	0.956	53.411	-5.344	-5.344	0.000	0.000	0.000	0.000
170	C	228	SER	0	-0.002	-0.015	54.339	-0.086	-0.086	0.000	0.000	0.000	0.000
171	C	229	GLU	-1	-0.986	-0.974	55.027	5.604	5.604	0.000	0.000	0.000	0.000
172	C	230	SER	0	-0.040	-0.044	55.417	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	231	GLU	-1	-0.897	-0.920	51.867	5.764	5.764	0.000	0.000	0.000	0.000
174	C	232	SER	0	0.020	0.014	47.723	0.006	0.006	0.000	0.000	0.000	0.000
175	C	233	SER	0	-0.041	-0.014	47.225	0.024	0.024	0.000	0.000	0.000	0.000
176	C	234	LYS	1	0.850	0.916	38.011	-7.880	-7.880	0.000	0.000	0.000	0.000
177	C	235	VAL	0	-0.041	-0.027	38.953	-0.063	-0.063	0.000	0.000	0.000	0.000
178	C	236	ASP	-1	-0.809	-0.884	35.603	8.673	8.673	0.000	0.000	0.000	0.000
179	C	237	ILE	0	-0.019	-0.009	32.513	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	238	SER	0	-0.043	-0.018	28.749	0.031	0.031	0.000	0.000	0.000	0.000
181	C	239	VAL	0	-0.008	0.003	26.975	0.099	0.099	0.000	0.000	0.000	0.000
182	C	240	TYR	0	0.006	0.002	23.085	0.400	0.400	0.000	0.000	0.000	0.000
183	C	241	MET	0	0.012	0.005	22.014	-0.031	-0.031	0.000	0.000	0.000	0.000
184	C	242	TRP	0	-0.051	-0.021	16.736	0.250	0.250	0.000	0.000	0.000	0.000
185	C	243	LEU	0	0.014	0.009	15.065	-0.479	-0.479	0.000	0.000	0.000	0.000
186	C	244	SER	0	0.063	0.027	15.494	0.342	0.342	0.000	0.000	0.000	0.000
187	C	245	ASN	0	-0.051	-0.042	15.808	0.449	0.449	0.000	0.000	0.000	0.000
188	C	246	ILE	0	-0.053	-0.014	11.223	0.111	0.111	0.000	0.000	0.000	0.000
189	C	247	SER	0	-0.005	0.007	11.408	1.662	1.662	0.000	0.000	0.000	0.000
190	C	248	LEU	0	-0.037	-0.016	7.578	-1.769	-1.769	0.000	0.000	0.000	0.000
191	C	249	VAL	0	-0.092	-0.060	8.275	3.572	3.572	0.000	0.000	0.000	0.000
192	C	250	ILE	0	0.075	0.051	9.516	-1.461	-1.461	0.000	0.000	0.000	0.000
193	C	251	PRO	0	-0.014	0.041	9.332	-0.522	-0.522	0.000	0.000	0.000	0.000
194	C	252	THR	0	0.045	-0.021	11.216	-2.217	-2.217	0.000	0.000	0.000	0.000
195	C	253	TYR	0	0.020	0.007	13.450	0.578	0.578	0.000	0.000	0.000	0.000
196	C	254	ARG	1	0.909	0.965	15.633	-15.040	-15.040	0.000	0.000	0.000	0.000
197	C	255	MET	0	0.008	-0.018	14.733	1.165	1.165	0.000	0.000	0.000	0.000
198	C	256	ASN	0	0.041	0.019	17.367	-1.095	-1.095	0.000	0.000	0.000	0.000
199	C	257	PRO	0	-0.070	-0.003	19.852	0.262	0.262	0.000	0.000	0.000	0.000
200	C	258	ASP	-1	-0.794	-0.880	20.675	13.085	13.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:59:ASP)