FMO DATABASE

FMODB ID: 98GY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2177025.70611
FMO2-HF: Nuclear repulsion	2099040.937105
FMO2-HF: Total energy	-77984.769005
FMO2-MP2: Total energy	-78213.934568

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.
-77.303	-70.603	4.912	-4.832	-6.781	0.056

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 : -0.764 / q_NPA : -0.870

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	-0.008	0.012	2.036	-28.801	-24.954	4.572	-3.536	-4.884	0.053
4	C	62	SER	0	-0.054	-0.042	2.481	-16.204	-13.676	0.340	-1.220	-1.648	0.003
5	C	63	ILE	0	-0.015	-0.004	4.148	-6.724	-6.399	0.000	-0.076	-0.249	0.000
6	C	64	ILE	0	0.055	0.021	6.397	-5.142	-5.142	0.000	0.000	0.000	0.000
7	C	65	GLN	0	0.044	0.018	7.433	-4.758	-4.758	0.000	0.000	0.000	0.000
8	C	66	PHE	0	-0.064	-0.031	8.211	-2.671	-2.671	0.000	0.000	0.000	0.000
9	C	67	LEU	0	0.016	0.004	10.009	-2.564	-2.564	0.000	0.000	0.000	0.000
10	C	68	GLN	0	-0.011	-0.007	11.796	-2.956	-2.956	0.000	0.000	0.000	0.000
11	C	69	ARG	1	0.906	0.972	10.808	-22.323	-22.323	0.000	0.000	0.000	0.000
12	C	70	PRO	0	0.043	0.028	14.940	-0.057	-0.057	0.000	0.000	0.000	0.000
13	C	71	VAL	0	-0.047	-0.018	17.269	0.168	0.168	0.000	0.000	0.000	0.000
14	C	72	LEU	0	-0.005	0.002	20.062	-0.149	-0.149	0.000	0.000	0.000	0.000
15	C	73	ILE	0	-0.066	-0.039	21.620	0.275	0.275	0.000	0.000	0.000	0.000
16	C	74	ASP	-1	-0.774	-0.892	25.058	9.715	9.715	0.000	0.000	0.000	0.000
17	C	75	ASN	0	0.001	0.001	28.792	0.447	0.447	0.000	0.000	0.000	0.000
18	C	76	ILE	0	-0.050	-0.007	31.573	-0.197	-0.197	0.000	0.000	0.000	0.000
19	C	77	GLU	-1	-0.854	-0.943	34.819	7.607	7.607	0.000	0.000	0.000	0.000
20	C	78	ILE	0	-0.036	-0.015	37.956	-0.072	-0.072	0.000	0.000	0.000	0.000
21	C	79	ILE	0	0.035	0.004	40.753	-0.044	-0.044	0.000	0.000	0.000	0.000
22	C	80	ALA	0	0.003	-0.010	44.358	-0.021	-0.021	0.000	0.000	0.000	0.000
23	C	81	GLY	0	0.034	0.034	47.409	-0.139	-0.139	0.000	0.000	0.000	0.000
24	C	82	THR	0	-0.038	-0.011	48.091	0.090	0.090	0.000	0.000	0.000	0.000
25	C	83	THR	0	-0.034	-0.028	49.274	-0.054	-0.054	0.000	0.000	0.000	0.000
26	C	84	ALA	0	0.008	0.001	46.299	-0.051	-0.051	0.000	0.000	0.000	0.000
27	C	85	ASP	-1	-0.845	-0.953	44.342	6.991	6.991	0.000	0.000	0.000	0.000
28	C	86	ALA	0	-0.026	-0.006	41.831	0.133	0.133	0.000	0.000	0.000	0.000
29	C	87	ALA	0	0.010	0.007	42.112	0.133	0.133	0.000	0.000	0.000	0.000
30	C	88	LYS	1	0.878	0.950	44.731	-6.859	-6.859	0.000	0.000	0.000	0.000
31	C	89	PRO	0	-0.031	0.003	44.774	0.138	0.138	0.000	0.000	0.000	0.000
32	C	90	LEU	0	0.010	0.000	41.861	-0.135	-0.135	0.000	0.000	0.000	0.000
33	C	91	SER	0	0.006	-0.011	45.851	-0.229	-0.229	0.000	0.000	0.000	0.000
34	C	92	ARG	1	0.926	0.954	48.408	-5.816	-5.816	0.000	0.000	0.000	0.000
35	C	93	TYR	0	-0.008	-0.016	50.415	-0.026	-0.026	0.000	0.000	0.000	0.000
36	C	94	VAL	0	0.057	0.030	46.385	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	95	LEU	0	-0.017	-0.008	49.744	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	96	ASP	-1	-0.795	-0.882	50.959	6.245	6.245	0.000	0.000	0.000	0.000
39	C	97	GLN	0	0.056	0.031	46.288	0.106	0.106	0.000	0.000	0.000	0.000
40	C	98	GLN	0	-0.052	-0.009	47.185	0.113	0.113	0.000	0.000	0.000	0.000
41	C	99	ASN	0	-0.125	-0.069	48.855	0.067	0.067	0.000	0.000	0.000	0.000
42	C	100	SER	0	0.011	-0.005	44.009	0.079	0.079	0.000	0.000	0.000	0.000
43	C	101	GLN	0	-0.020	0.012	42.704	-0.172	-0.172	0.000	0.000	0.000	0.000
44	C	102	LYS	1	0.889	0.958	42.582	-6.971	-6.971	0.000	0.000	0.000	0.000
45	C	103	TYR	0	0.005	-0.009	36.871	-0.009	-0.009	0.000	0.000	0.000	0.000
46	C	104	VAL	0	0.009	0.016	36.885	-0.052	-0.052	0.000	0.000	0.000	0.000
47	C	105	ARG	1	0.810	0.887	32.459	-9.190	-9.190	0.000	0.000	0.000	0.000
48	C	106	SER	0	0.005	0.005	32.859	-0.080	-0.080	0.000	0.000	0.000	0.000
49	C	107	TRP	0	-0.006	-0.012	27.659	0.055	0.055	0.000	0.000	0.000	0.000
50	C	108	THR	0	0.012	0.010	27.082	-0.119	-0.119	0.000	0.000	0.000	0.000
51	C	109	LEU	0	-0.023	0.013	23.302	0.558	0.558	0.000	0.000	0.000	0.000
52	C	110	PRO	0	0.045	0.011	19.820	-0.289	-0.289	0.000	0.000	0.000	0.000
53	C	111	SER	0	-0.028	-0.054	21.187	0.362	0.362	0.000	0.000	0.000	0.000
54	C	112	THR	0	-0.039	-0.039	21.825	0.162	0.162	0.000	0.000	0.000	0.000
55	C	113	VAL	0	-0.010	-0.006	18.634	0.150	0.150	0.000	0.000	0.000	0.000
56	C	114	LEU	0	-0.028	-0.014	15.913	0.806	0.806	0.000	0.000	0.000	0.000
57	C	115	LYS	1	0.836	0.895	17.583	-12.594	-12.594	0.000	0.000	0.000	0.000
58	C	116	ALA	0	0.030	0.036	20.083	-0.235	-0.235	0.000	0.000	0.000	0.000
59	C	117	GLY	0	-0.003	-0.016	17.579	0.879	0.879	0.000	0.000	0.000	0.000
60	C	118	GLY	0	0.002	0.000	15.402	0.806	0.806	0.000	0.000	0.000	0.000
61	C	119	LYS	1	0.756	0.865	13.359	-17.718	-17.718	0.000	0.000	0.000	0.000
62	C	120	ALA	0	0.057	0.033	13.124	1.567	1.567	0.000	0.000	0.000	0.000
63	C	121	GLN	0	0.038	0.004	13.647	1.141	1.141	0.000	0.000	0.000	0.000
64	C	122	LYS	1	0.865	0.952	7.062	-27.103	-27.103	0.000	0.000	0.000	0.000
65	C	123	LEU	0	0.006	0.005	8.523	3.222	3.222	0.000	0.000	0.000	0.000
66	C	124	ALA	0	0.055	0.030	10.483	-0.604	-0.604	0.000	0.000	0.000	0.000
67	C	125	ASN	0	-0.057	-0.039	10.275	0.763	0.763	0.000	0.000	0.000	0.000
68	C	126	PHE	0	0.005	0.012	5.285	1.245	1.245	0.000	0.000	0.000	0.000
69	C	127	LYS	1	0.811	0.891	11.426	-18.332	-18.332	0.000	0.000	0.000	0.000
70	C	128	TYR	0	-0.008	-0.008	12.986	-1.561	-1.561	0.000	0.000	0.000	0.000
71	C	129	LEU	0	0.022	0.016	12.445	2.542	2.542	0.000	0.000	0.000	0.000
72	C	130	ARG	1	0.804	0.892	13.980	-18.076	-18.076	0.000	0.000	0.000	0.000
73	C	131	CYS	0	-0.028	-0.016	14.705	1.589	1.589	0.000	0.000	0.000	0.000
74	C	132	ASP	-1	-0.756	-0.842	16.962	14.894	14.894	0.000	0.000	0.000	0.000
75	C	133	VAL	0	-0.011	-0.013	18.994	0.861	0.861	0.000	0.000	0.000	0.000
76	C	134	GLN	0	-0.002	0.027	20.267	-1.262	-1.262	0.000	0.000	0.000	0.000
77	C	135	VAL	0	0.033	0.007	22.090	0.207	0.207	0.000	0.000	0.000	0.000
78	C	136	LYS	1	0.846	0.917	24.785	-11.961	-11.961	0.000	0.000	0.000	0.000
79	C	137	LEU	0	-0.009	0.012	26.523	0.035	0.035	0.000	0.000	0.000	0.000
80	C	138	VAL	0	-0.005	-0.022	28.155	0.011	0.011	0.000	0.000	0.000	0.000
81	C	139	LEU	0	-0.045	0.006	31.018	-0.062	-0.062	0.000	0.000	0.000	0.000
82	C	140	ASN	0	-0.045	-0.029	34.775	-0.013	-0.013	0.000	0.000	0.000	0.000
83	C	141	ALA	0	0.042	0.032	36.700	-0.178	-0.178	0.000	0.000	0.000	0.000
84	C	142	ASN	0	0.002	0.002	40.256	-0.147	-0.147	0.000	0.000	0.000	0.000
85	C	143	PRO	0	0.028	0.001	43.504	-0.023	-0.023	0.000	0.000	0.000	0.000
86	C	144	PHE	0	-0.046	-0.010	46.402	-0.125	-0.125	0.000	0.000	0.000	0.000
87	C	145	VAL	0	-0.009	-0.010	44.865	-0.111	-0.111	0.000	0.000	0.000	0.000
88	C	146	ALA	0	0.009	0.009	45.183	0.128	0.128	0.000	0.000	0.000	0.000
89	C	147	GLY	0	0.013	0.002	45.059	-0.081	-0.081	0.000	0.000	0.000	0.000
90	C	148	ARG	1	0.772	0.864	41.396	-7.418	-7.418	0.000	0.000	0.000	0.000
91	C	149	MET	0	-0.033	-0.010	38.299	-0.042	-0.042	0.000	0.000	0.000	0.000
92	C	150	TYR	0	0.010	-0.012	37.170	0.029	0.029	0.000	0.000	0.000	0.000
93	C	151	LEU	0	-0.006	0.009	29.694	-0.007	-0.007	0.000	0.000	0.000	0.000
94	C	152	ALA	0	0.034	0.005	33.497	0.044	0.044	0.000	0.000	0.000	0.000
95	C	153	TYR	0	0.008	-0.015	29.042	0.172	0.172	0.000	0.000	0.000	0.000
96	C	154	SER	0	-0.021	-0.038	31.594	-0.200	-0.200	0.000	0.000	0.000	0.000
97	C	155	PRO	0	0.017	-0.007	29.246	0.155	0.155	0.000	0.000	0.000	0.000
98	C	156	TYR	0	0.001	-0.007	26.431	-0.209	-0.209	0.000	0.000	0.000	0.000
99	C	157	ASP	-1	-0.742	-0.794	31.205	8.685	8.685	0.000	0.000	0.000	0.000
100	C	158	ASP	-1	-0.793	-0.872	31.779	10.050	10.050	0.000	0.000	0.000	0.000
101	C	159	LYS	1	0.780	0.873	29.301	-10.864	-10.864	0.000	0.000	0.000	0.000
102	C	160	VAL	0	-0.019	-0.002	34.041	-0.032	-0.032	0.000	0.000	0.000	0.000
103	C	161	ASP	-1	-0.818	-0.891	36.902	7.362	7.362	0.000	0.000	0.000	0.000
104	C	162	THR	0	0.072	0.024	40.605	0.112	0.112	0.000	0.000	0.000	0.000
105	C	163	ALA	0	-0.041	-0.022	42.092	0.005	0.005	0.000	0.000	0.000	0.000
106	C	164	ARG	1	0.807	0.878	39.656	-7.730	-7.730	0.000	0.000	0.000	0.000
107	C	165	SER	0	0.006	0.010	37.916	0.117	0.117	0.000	0.000	0.000	0.000
108	C	166	VAL	0	0.013	-0.004	36.602	-0.265	-0.265	0.000	0.000	0.000	0.000
109	C	167	LEU	0	-0.056	-0.030	38.044	-0.221	-0.221	0.000	0.000	0.000	0.000
110	C	168	GLN	0	-0.041	-0.027	41.213	-0.401	-0.401	0.000	0.000	0.000	0.000
111	C	169	THR	0	0.020	0.014	42.735	-0.230	-0.230	0.000	0.000	0.000	0.000
112	C	170	SER	0	-0.002	-0.005	45.446	0.006	0.006	0.000	0.000	0.000	0.000
113	C	171	ARG	1	0.914	0.955	45.323	-6.553	-6.553	0.000	0.000	0.000	0.000
114	C	172	ALA	0	-0.018	-0.014	44.816	0.122	0.122	0.000	0.000	0.000	0.000
115	C	173	GLY	0	0.021	0.024	44.120	0.075	0.075	0.000	0.000	0.000	0.000
116	C	174	VAL	0	-0.011	-0.010	40.039	0.178	0.178	0.000	0.000	0.000	0.000
117	C	175	THR	0	-0.057	-0.033	39.861	0.198	0.198	0.000	0.000	0.000	0.000
118	C	176	GLY	0	0.001	0.015	40.585	0.013	0.013	0.000	0.000	0.000	0.000
119	C	177	TYR	0	-0.036	-0.017	35.731	0.043	0.043	0.000	0.000	0.000	0.000
120	C	178	PRO	0	-0.020	-0.005	32.236	-0.081	-0.081	0.000	0.000	0.000	0.000
121	C	179	GLY	0	0.047	0.004	33.109	0.160	0.160	0.000	0.000	0.000	0.000
122	C	180	VAL	0	-0.043	-0.003	31.888	-0.017	-0.017	0.000	0.000	0.000	0.000
123	C	181	GLU	-1	-0.869	-0.926	34.905	7.741	7.741	0.000	0.000	0.000	0.000
124	C	182	LEU	0	0.010	0.003	34.443	0.261	0.261	0.000	0.000	0.000	0.000
125	C	183	ASP	-1	-0.821	-0.903	37.512	7.161	7.161	0.000	0.000	0.000	0.000
126	C	184	PHE	0	0.008	-0.030	38.616	0.099	0.099	0.000	0.000	0.000	0.000
127	C	185	GLN	0	-0.043	-0.030	41.208	0.014	0.014	0.000	0.000	0.000	0.000
128	C	186	LEU	0	-0.059	-0.019	40.917	-0.126	-0.126	0.000	0.000	0.000	0.000
129	C	187	ASP	-1	-0.833	-0.901	35.995	8.544	8.544	0.000	0.000	0.000	0.000
130	C	188	ASN	0	-0.015	-0.017	34.657	0.005	0.005	0.000	0.000	0.000	0.000
131	C	189	SER	0	-0.033	-0.024	30.028	0.268	0.268	0.000	0.000	0.000	0.000
132	C	190	VAL	0	0.002	0.023	31.179	-0.065	-0.065	0.000	0.000	0.000	0.000
133	C	191	GLU	-1	-0.839	-0.930	25.142	12.401	12.401	0.000	0.000	0.000	0.000
134	C	192	MET	0	-0.020	0.003	26.875	-0.451	-0.451	0.000	0.000	0.000	0.000
135	C	193	THR	0	-0.017	-0.024	22.643	0.401	0.401	0.000	0.000	0.000	0.000
136	C	194	ILE	0	-0.036	-0.017	24.015	-0.612	-0.612	0.000	0.000	0.000	0.000
137	C	195	PRO	0	-0.003	-0.011	22.886	0.663	0.663	0.000	0.000	0.000	0.000
138	C	196	TYR	0	-0.035	-0.047	19.359	0.009	0.009	0.000	0.000	0.000	0.000
139	C	197	ALA	0	-0.010	0.003	22.157	-0.258	-0.258	0.000	0.000	0.000	0.000
140	C	198	SER	0	0.001	0.006	22.823	-0.502	-0.502	0.000	0.000	0.000	0.000
141	C	199	PHE	0	-0.040	-0.014	24.810	0.079	0.079	0.000	0.000	0.000	0.000
142	C	200	GLN	0	-0.006	-0.023	22.936	-0.440	-0.440	0.000	0.000	0.000	0.000
143	C	201	GLU	-1	-0.796	-0.872	19.596	15.473	15.473	0.000	0.000	0.000	0.000
144	C	202	ALA	0	-0.087	-0.047	16.376	1.107	1.107	0.000	0.000	0.000	0.000
145	C	203	TYR	0	-0.020	-0.009	17.678	-0.606	-0.606	0.000	0.000	0.000	0.000
146	C	204	ASP	-1	-0.726	-0.854	17.203	17.127	17.127	0.000	0.000	0.000	0.000
147	C	205	LEU	0	-0.029	-0.015	12.952	-0.595	-0.595	0.000	0.000	0.000	0.000
148	C	206	VAL	0	-0.096	-0.053	17.113	0.008	0.008	0.000	0.000	0.000	0.000
149	C	207	THR	0	-0.040	-0.052	19.354	-0.666	-0.666	0.000	0.000	0.000	0.000
150	C	208	GLY	0	-0.006	0.015	21.278	-0.613	-0.613	0.000	0.000	0.000	0.000
151	C	209	THR	0	-0.020	-0.021	22.518	-0.429	-0.429	0.000	0.000	0.000	0.000
152	C	210	GLU	-1	-0.836	-0.904	21.895	13.754	13.754	0.000	0.000	0.000	0.000
153	C	211	ASP	-1	-0.752	-0.821	23.947	13.526	13.526	0.000	0.000	0.000	0.000
154	C	212	PHE	0	0.030	0.024	20.804	-0.513	-0.513	0.000	0.000	0.000	0.000
155	C	213	VAL	0	-0.037	-0.013	25.396	-0.343	-0.343	0.000	0.000	0.000	0.000
156	C	214	GLN	0	-0.016	0.002	27.862	0.228	0.228	0.000	0.000	0.000	0.000
157	C	215	LEU	0	-0.017	-0.009	27.425	-0.042	-0.042	0.000	0.000	0.000	0.000
158	C	216	TYR	0	-0.018	-0.040	30.854	-0.073	-0.073	0.000	0.000	0.000	0.000
159	C	217	LEU	0	0.028	0.020	33.939	0.115	0.115	0.000	0.000	0.000	0.000
160	C	218	PHE	0	0.025	0.000	35.710	-0.208	-0.208	0.000	0.000	0.000	0.000
161	C	219	PRO	0	0.057	0.031	39.481	0.058	0.058	0.000	0.000	0.000	0.000
162	C	220	ILE	0	-0.001	0.002	41.006	-0.157	-0.157	0.000	0.000	0.000	0.000
163	C	221	THR	0	-0.054	-0.029	44.186	-0.163	-0.163	0.000	0.000	0.000	0.000
164	C	222	PRO	0	-0.015	-0.004	45.612	0.108	0.108	0.000	0.000	0.000	0.000
165	C	223	VAL	0	0.034	0.023	43.903	0.029	0.029	0.000	0.000	0.000	0.000
166	C	224	LEU	0	-0.032	-0.017	46.602	-0.181	-0.181	0.000	0.000	0.000	0.000
167	C	225	GLY	0	0.079	0.029	48.477	0.132	0.132	0.000	0.000	0.000	0.000
168	C	226	PRO	0	-0.049	-0.007	50.122	-0.126	-0.126	0.000	0.000	0.000	0.000
169	C	227	LYS	1	0.943	0.957	53.102	-5.428	-5.428	0.000	0.000	0.000	0.000
170	C	228	SER	0	0.002	-0.015	54.036	-0.114	-0.114	0.000	0.000	0.000	0.000
171	C	229	GLU	-1	-0.935	-0.959	54.321	5.676	5.676	0.000	0.000	0.000	0.000
172	C	230	SER	0	-0.073	-0.055	54.905	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	231	GLU	-1	-0.884	-0.905	51.309	5.807	5.807	0.000	0.000	0.000	0.000
174	C	232	SER	0	-0.012	-0.005	47.093	0.045	0.045	0.000	0.000	0.000	0.000
175	C	233	SER	0	-0.022	-0.006	47.030	0.064	0.064	0.000	0.000	0.000	0.000
176	C	234	LYS	1	0.861	0.932	37.304	-8.053	-8.053	0.000	0.000	0.000	0.000
177	C	235	VAL	0	-0.021	-0.014	38.988	-0.075	-0.075	0.000	0.000	0.000	0.000
178	C	236	ASP	-1	-0.821	-0.912	35.259	8.879	8.879	0.000	0.000	0.000	0.000
179	C	237	ILE	0	0.013	0.011	32.259	-0.005	-0.005	0.000	0.000	0.000	0.000
180	C	238	SER	0	-0.040	-0.013	28.576	0.035	0.035	0.000	0.000	0.000	0.000
181	C	239	VAL	0	-0.014	-0.007	27.007	0.053	0.053	0.000	0.000	0.000	0.000
182	C	240	TYR	0	0.006	-0.005	22.873	0.358	0.358	0.000	0.000	0.000	0.000
183	C	241	MET	0	0.001	0.004	21.974	-0.082	-0.082	0.000	0.000	0.000	0.000
184	C	242	TRP	0	-0.047	-0.020	16.745	0.174	0.174	0.000	0.000	0.000	0.000
185	C	243	LEU	0	0.024	0.011	15.093	-0.460	-0.460	0.000	0.000	0.000	0.000
186	C	244	SER	0	0.025	-0.001	15.455	0.185	0.185	0.000	0.000	0.000	0.000
187	C	245	ASN	0	-0.037	-0.041	15.071	0.611	0.611	0.000	0.000	0.000	0.000
188	C	246	ILE	0	-0.044	-0.003	11.095	-0.057	-0.057	0.000	0.000	0.000	0.000
189	C	247	SER	0	-0.017	0.000	10.595	2.071	2.071	0.000	0.000	0.000	0.000
190	C	248	LEU	0	0.003	-0.003	7.546	-2.181	-2.181	0.000	0.000	0.000	0.000
191	C	249	VAL	0	-0.012	-0.010	7.857	4.721	4.721	0.000	0.000	0.000	0.000
192	C	250	ILE	0	0.027	0.009	9.800	-2.051	-2.051	0.000	0.000	0.000	0.000
193	C	251	PRO	0	0.039	0.032	9.623	-0.174	-0.174	0.000	0.000	0.000	0.000
194	C	252	THR	0	-0.050	-0.043	11.232	-2.658	-2.658	0.000	0.000	0.000	0.000
195	C	253	TYR	0	0.011	0.003	13.966	0.484	0.484	0.000	0.000	0.000	0.000
196	C	254	ARG	1	0.908	0.965	16.189	-15.285	-15.285	0.000	0.000	0.000	0.000
197	C	255	MET	0	0.041	0.017	14.838	1.162	1.162	0.000	0.000	0.000	0.000
198	C	256	ASN	0	0.032	0.010	17.493	-1.367	-1.367	0.000	0.000	0.000	0.000
199	C	257	PRO	0	-0.058	-0.011	19.466	0.391	0.391	0.000	0.000	0.000	0.000
200	C	258	ASP	-1	-0.808	-0.870	20.457	13.350	13.350	0.000	0.000	0.000	0.000

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