FMO DATABASE

FMODB ID: LZ639

Calculation Name: 5D1Z-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1Z

Chain ID: C

ChEMBL ID:

UniProt ID: Q2FZF0

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	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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2119432.454532
FMO2-HF: Nuclear repulsion	2038247.514559
FMO2-HF: Total energy	-81184.939973
FMO2-MP2: Total energy	-81423.227885

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:2:ASP)

Summations of interaction energy for fragment #1(C:2: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.
-54.2	-45.812	3.018	-4.637	-6.769	0.036

Interaction energy analysis for fragmet #1(C:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / 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	C	4	GLN	0	-0.017	0.003	2.394	-1.924	0.208	0.968	-1.231	-1.869	0.004
4	C	5	LEU	0	0.011	-0.008	5.392	-3.939	-3.884	-0.001	-0.002	-0.052	0.000
5	C	6	THR	0	-0.020	-0.007	8.608	-0.236	-0.236	0.000	0.000	0.000	0.000
6	C	7	GLN	0	0.004	-0.023	11.771	0.555	0.555	0.000	0.000	0.000	0.000
7	C	8	SER	0	-0.029	0.019	14.945	-0.245	-0.245	0.000	0.000	0.000	0.000
8	C	9	PRO	0	0.074	0.015	18.325	-0.041	-0.041	0.000	0.000	0.000	0.000
9	C	10	SER	0	0.027	0.016	17.134	0.440	0.440	0.000	0.000	0.000	0.000
10	C	11	PHE	0	-0.009	0.004	19.145	0.263	0.263	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.005	-0.001	22.703	-0.055	-0.055	0.000	0.000	0.000	0.000
12	C	13	SER	0	-0.020	-0.019	25.574	-0.095	-0.095	0.000	0.000	0.000	0.000
13	C	14	ALA	0	-0.021	-0.001	29.240	-0.111	-0.111	0.000	0.000	0.000	0.000
14	C	15	SER	0	-0.037	-0.040	31.430	-0.029	-0.029	0.000	0.000	0.000	0.000
15	C	16	VAL	0	-0.014	-0.023	33.894	0.184	0.184	0.000	0.000	0.000	0.000
16	C	17	ALA	0	-0.056	-0.028	35.270	-0.227	-0.227	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.794	-0.853	32.534	9.042	9.042	0.000	0.000	0.000	0.000
18	C	19	ARG	1	0.937	0.964	29.472	-9.941	-9.941	0.000	0.000	0.000	0.000
19	C	20	VAL	0	0.020	0.015	25.628	0.088	0.088	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.076	-0.059	23.599	-0.066	-0.066	0.000	0.000	0.000	0.000
21	C	22	ILE	0	0.005	0.029	18.695	0.036	0.036	0.000	0.000	0.000	0.000
22	C	23	THR	0	-0.021	-0.024	17.657	-0.289	-0.289	0.000	0.000	0.000	0.000
23	C	24	CYS	0	-0.035	-0.021	12.893	0.141	0.141	0.000	0.000	0.000	0.000
24	C	25	ARG	1	0.858	0.928	13.544	-16.322	-16.322	0.000	0.000	0.000	0.000
25	C	26	ALA	0	0.028	0.021	9.406	1.540	1.540	0.000	0.000	0.000	0.000
26	C	27	SER	0	0.013	-0.004	6.943	-0.449	-0.449	0.000	0.000	0.000	0.000
27	C	28	GLN	0	-0.024	-0.009	6.888	-1.871	-1.871	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.012	0.008	10.314	-0.534	-0.534	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.000	-0.002	9.117	1.691	1.691	0.000	0.000	0.000	0.000
30	C	31	ARG	1	0.953	0.977	11.988	-19.573	-19.573	0.000	0.000	0.000	0.000
31	C	32	SER	0	0.080	0.022	15.705	0.041	0.041	0.000	0.000	0.000	0.000
32	C	33	SER	0	-0.052	-0.008	12.520	-0.935	-0.935	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.009	-0.020	11.974	2.075	2.075	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.008	0.008	13.831	-1.496	-1.496	0.000	0.000	0.000	0.000
35	C	36	TRP	0	0.012	0.000	15.119	1.128	1.128	0.000	0.000	0.000	0.000
36	C	37	TYR	0	-0.012	-0.027	14.169	-1.066	-1.066	0.000	0.000	0.000	0.000
37	C	38	GLN	0	0.025	0.000	18.240	-0.175	-0.175	0.000	0.000	0.000	0.000
38	C	39	GLN	0	-0.040	-0.015	18.075	0.543	0.543	0.000	0.000	0.000	0.000
39	C	40	LYS	1	0.902	0.944	20.787	-11.530	-11.530	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.039	-0.001	23.459	0.458	0.458	0.000	0.000	0.000	0.000
41	C	42	GLY	0	0.007	0.007	23.989	-0.398	-0.398	0.000	0.000	0.000	0.000
42	C	43	LYS	1	0.875	0.948	23.627	-11.898	-11.898	0.000	0.000	0.000	0.000
43	C	44	ALA	0	0.052	0.027	20.203	0.525	0.525	0.000	0.000	0.000	0.000
44	C	45	PRO	0	-0.001	-0.006	15.981	-0.542	-0.542	0.000	0.000	0.000	0.000
45	C	46	GLN	0	-0.027	-0.001	19.059	-0.639	-0.639	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.005	0.001	18.139	0.342	0.342	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.012	0.001	20.412	-0.743	-0.743	0.000	0.000	0.000	0.000
48	C	49	ILE	0	-0.014	-0.013	20.160	-0.548	-0.548	0.000	0.000	0.000	0.000
49	C	50	TYR	0	0.056	0.031	18.193	1.254	1.254	0.000	0.000	0.000	0.000
50	C	51	SER	0	-0.014	-0.023	18.071	-0.415	-0.415	0.000	0.000	0.000	0.000
51	C	52	ALA	0	0.000	0.012	17.644	-0.478	-0.478	0.000	0.000	0.000	0.000
52	C	53	SER	0	-0.035	-0.034	18.858	-0.177	-0.177	0.000	0.000	0.000	0.000
53	C	54	THR	0	0.012	0.029	22.340	-0.588	-0.588	0.000	0.000	0.000	0.000
54	C	55	LEU	0	-0.006	0.003	23.140	0.542	0.542	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.839	-0.900	23.492	12.833	12.833	0.000	0.000	0.000	0.000
56	C	57	ASN	0	-0.074	-0.068	25.571	-0.828	-0.828	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.018	-0.012	28.189	0.207	0.207	0.000	0.000	0.000	0.000
58	C	59	VAL	0	-0.023	0.014	25.230	-0.088	-0.088	0.000	0.000	0.000	0.000
59	C	60	SER	0	0.005	-0.003	28.641	-0.249	-0.249	0.000	0.000	0.000	0.000
60	C	61	SER	0	0.026	-0.008	29.458	0.324	0.324	0.000	0.000	0.000	0.000
61	C	62	ARG	1	0.772	0.874	30.467	-10.051	-10.051	0.000	0.000	0.000	0.000
62	C	63	PHE	0	0.016	0.017	25.016	0.114	0.114	0.000	0.000	0.000	0.000
63	C	64	SER	0	-0.035	-0.018	26.027	-0.199	-0.199	0.000	0.000	0.000	0.000
64	C	65	GLY	0	0.080	0.021	22.162	0.427	0.427	0.000	0.000	0.000	0.000
65	C	66	SER	0	-0.089	-0.042	20.362	-0.224	-0.224	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.000	0.035	19.268	0.186	0.186	0.000	0.000	0.000	0.000
67	C	68	PRO	0	0.001	-0.001	18.379	-0.531	-0.531	0.000	0.000	0.000	0.000
68	C	69	GLY	0	-0.012	-0.029	16.795	-0.655	-0.655	0.000	0.000	0.000	0.000
69	C	70	THR	0	-0.014	-0.005	13.573	0.756	0.756	0.000	0.000	0.000	0.000
70	C	71	GLU	-1	-0.837	-0.911	14.480	16.099	16.099	0.000	0.000	0.000	0.000
71	C	72	PHE	0	0.014	0.023	13.975	-0.792	-0.792	0.000	0.000	0.000	0.000
72	C	73	THR	0	0.016	-0.010	18.082	0.259	0.259	0.000	0.000	0.000	0.000
73	C	74	LEU	0	0.014	0.035	20.368	-0.199	-0.199	0.000	0.000	0.000	0.000
74	C	75	THR	0	-0.064	-0.037	21.968	-0.368	-0.368	0.000	0.000	0.000	0.000
75	C	76	ILE	0	0.059	0.039	25.253	0.044	0.044	0.000	0.000	0.000	0.000
76	C	77	SER	0	-0.060	-0.042	28.035	-0.194	-0.194	0.000	0.000	0.000	0.000
77	C	78	SER	0	0.036	0.009	31.547	-0.289	-0.289	0.000	0.000	0.000	0.000
78	C	79	LEU	0	-0.053	-0.003	28.881	0.068	0.068	0.000	0.000	0.000	0.000
79	C	80	GLN	0	0.035	0.017	31.946	-0.442	-0.442	0.000	0.000	0.000	0.000
80	C	81	PRO	0	0.034	0.005	31.866	0.314	0.314	0.000	0.000	0.000	0.000
81	C	82	GLU	-1	-0.818	-0.893	30.868	9.832	9.832	0.000	0.000	0.000	0.000
82	C	83	ASP	-1	-0.800	-0.882	27.799	11.111	11.111	0.000	0.000	0.000	0.000
83	C	84	VAL	0	-0.005	0.022	26.348	0.597	0.597	0.000	0.000	0.000	0.000
84	C	85	GLY	0	-0.002	0.005	23.876	0.135	0.135	0.000	0.000	0.000	0.000
85	C	86	THR	0	-0.035	-0.013	17.523	-0.328	-0.328	0.000	0.000	0.000	0.000
86	C	87	TYR	0	-0.019	-0.010	19.039	0.087	0.087	0.000	0.000	0.000	0.000
87	C	88	TYR	0	-0.042	-0.014	13.566	0.495	0.495	0.000	0.000	0.000	0.000
88	C	90	GLN	0	0.012	0.013	9.627	-0.611	-0.611	0.000	0.000	0.000	0.000
89	C	91	GLN	0	0.039	0.020	5.030	-6.944	-6.944	0.000	0.000	0.000	0.000
90	C	92	LEU	0	-0.040	-0.034	8.669	2.283	2.283	0.000	0.000	0.000	0.000
91	C	93	ASN	0	-0.031	-0.009	8.846	-3.685	-3.685	0.000	0.000	0.000	0.000
92	C	94	THR	0	0.001	-0.008	5.197	-2.835	-2.835	0.000	0.000	0.000	0.000
93	C	95	TYR	0	-0.016	0.015	5.952	2.458	2.458	0.000	0.000	0.000	0.000
94	C	96	PRO	0	0.047	0.025	2.622	-6.484	-2.337	1.638	-2.396	-3.390	0.024
95	C	97	PHE	0	-0.007	-0.012	4.485	2.444	2.556	-0.001	-0.011	-0.100	0.000
96	C	98	THR	0	-0.005	-0.004	3.076	-7.149	-5.207	0.414	-0.997	-1.358	0.008
97	C	99	PHE	0	0.021	-0.006	5.828	-5.917	-5.917	0.000	0.000	0.000	0.000
98	C	100	GLY	0	0.020	0.017	7.890	2.557	2.557	0.000	0.000	0.000	0.000
99	C	101	PRO	0	-0.032	-0.021	10.500	-0.232	-0.232	0.000	0.000	0.000	0.000
100	C	102	GLY	0	0.006	0.004	12.317	-0.761	-0.761	0.000	0.000	0.000	0.000
101	C	103	THR	0	-0.036	-0.028	15.637	-0.067	-0.067	0.000	0.000	0.000	0.000
102	C	104	LYS	1	0.823	0.874	18.884	-13.387	-13.387	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.005	-0.004	21.836	-0.263	-0.263	0.000	0.000	0.000	0.000
104	C	106	GLU	-1	-0.822	-0.856	25.029	9.996	9.996	0.000	0.000	0.000	0.000
105	C	107	ILE	0	0.023	0.007	28.304	-0.086	-0.086	0.000	0.000	0.000	0.000
106	C	108	LYS	1	0.976	1.002	31.573	-9.032	-9.032	0.000	0.000	0.000	0.000
107	C	109	ARG	1	0.856	0.915	34.266	-8.216	-8.216	0.000	0.000	0.000	0.000
108	C	110	THR	0	0.024	0.000	37.859	0.040	0.040	0.000	0.000	0.000	0.000
109	C	111	VAL	0	-0.016	0.004	40.465	0.122	0.122	0.000	0.000	0.000	0.000
110	C	112	ALA	0	-0.003	0.015	41.389	-0.196	-0.196	0.000	0.000	0.000	0.000
111	C	113	ALA	0	0.039	0.011	42.226	0.145	0.145	0.000	0.000	0.000	0.000
112	C	114	PRO	0	-0.003	0.017	41.533	0.022	0.022	0.000	0.000	0.000	0.000
113	C	115	SER	0	-0.026	-0.024	43.389	-0.136	-0.136	0.000	0.000	0.000	0.000
114	C	116	VAL	0	0.010	0.002	44.656	0.121	0.121	0.000	0.000	0.000	0.000
115	C	117	PHE	0	-0.023	-0.011	45.304	-0.208	-0.208	0.000	0.000	0.000	0.000
116	C	118	ILE	0	-0.002	0.005	45.712	0.172	0.172	0.000	0.000	0.000	0.000
117	C	119	PHE	0	-0.010	-0.014	44.624	-0.135	-0.135	0.000	0.000	0.000	0.000
118	C	120	PRO	0	-0.002	0.005	47.514	0.092	0.092	0.000	0.000	0.000	0.000
119	C	121	PRO	0	-0.022	-0.016	48.187	0.064	0.064	0.000	0.000	0.000	0.000
120	C	122	SER	0	0.005	0.016	48.713	-0.124	-0.124	0.000	0.000	0.000	0.000
121	C	123	ASP	-1	-0.912	-0.954	50.361	5.921	5.921	0.000	0.000	0.000	0.000
122	C	124	GLU	-1	-0.985	-0.991	49.169	6.375	6.375	0.000	0.000	0.000	0.000
123	C	125	GLN	0	-0.158	-0.116	47.235	0.201	0.201	0.000	0.000	0.000	0.000
124	C	126	LEU	0	0.125	0.125	41.451	0.108	0.108	0.000	0.000	0.000	0.000
125	C	127	LYS	1	0.933	0.957	42.295	-7.252	-7.252	0.000	0.000	0.000	0.000
126	C	128	SER	0	0.035	-0.019	45.748	-0.024	-0.024	0.000	0.000	0.000	0.000
127	C	129	GLY	0	0.025	-0.105	45.436	-0.125	-0.125	0.000	0.000	0.000	0.000
128	C	130	THR	0	-0.018	0.084	41.653	0.054	0.054	0.000	0.000	0.000	0.000
129	C	131	ALA	0	0.050	0.029	45.051	0.041	0.041	0.000	0.000	0.000	0.000
130	C	132	SER	0	-0.023	0.006	42.728	0.115	0.115	0.000	0.000	0.000	0.000
131	C	133	VAL	0	-0.001	0.011	44.689	-0.100	-0.100	0.000	0.000	0.000	0.000
132	C	134	VAL	0	0.021	0.016	41.068	0.104	0.104	0.000	0.000	0.000	0.000
133	C	135	CYS	0	-0.046	-0.033	42.023	-0.076	-0.076	0.000	0.000	0.000	0.000
134	C	136	LEU	0	0.002	0.019	39.781	0.214	0.214	0.000	0.000	0.000	0.000
135	C	137	LEU	0	-0.002	-0.010	39.727	-0.211	-0.211	0.000	0.000	0.000	0.000
136	C	138	ASN	0	-0.011	-0.017	39.654	0.256	0.256	0.000	0.000	0.000	0.000
137	C	139	ASN	0	0.024	0.021	39.062	0.345	0.345	0.000	0.000	0.000	0.000
138	C	140	PHE	0	-0.044	-0.001	36.447	-0.193	-0.193	0.000	0.000	0.000	0.000
139	C	141	TYR	0	0.028	0.003	32.891	0.126	0.126	0.000	0.000	0.000	0.000
140	C	142	PRO	0	-0.012	-0.017	35.070	-0.281	-0.281	0.000	0.000	0.000	0.000
141	C	143	ARG	1	0.978	0.987	27.251	-11.020	-11.020	0.000	0.000	0.000	0.000
142	C	144	GLU	-1	-0.919	-0.956	34.138	9.251	9.251	0.000	0.000	0.000	0.000
143	C	145	ALA	0	-0.021	-0.006	35.802	-0.298	-0.298	0.000	0.000	0.000	0.000
144	C	146	LYS	1	0.938	0.966	37.655	-7.890	-7.890	0.000	0.000	0.000	0.000
145	C	147	VAL	0	0.036	0.015	39.730	-0.223	-0.223	0.000	0.000	0.000	0.000
146	C	148	GLN	0	-0.019	-0.001	41.664	0.156	0.156	0.000	0.000	0.000	0.000
147	C	149	TRP	0	0.035	0.009	41.652	-0.249	-0.249	0.000	0.000	0.000	0.000
148	C	150	LYS	1	0.812	0.882	45.966	-6.399	-6.399	0.000	0.000	0.000	0.000
149	C	151	VAL	0	0.032	0.023	49.623	0.012	0.012	0.000	0.000	0.000	0.000
150	C	152	ASP	-1	-0.815	-0.897	52.212	5.601	5.601	0.000	0.000	0.000	0.000
151	C	153	ASN	0	-0.033	-0.012	53.757	0.011	0.011	0.000	0.000	0.000	0.000
152	C	154	ALA	0	0.026	0.018	52.069	-0.017	-0.017	0.000	0.000	0.000	0.000
153	C	155	LEU	0	0.003	-0.012	46.187	0.065	0.065	0.000	0.000	0.000	0.000
154	C	156	GLN	0	0.034	0.029	45.248	-0.051	-0.051	0.000	0.000	0.000	0.000
155	C	157	SER	0	-0.023	-0.022	42.300	0.137	0.137	0.000	0.000	0.000	0.000
156	C	158	GLY	0	0.027	0.016	39.734	-0.057	-0.057	0.000	0.000	0.000	0.000
157	C	159	ASN	0	-0.027	-0.012	40.033	0.083	0.083	0.000	0.000	0.000	0.000
158	C	160	SER	0	0.025	0.013	39.483	-0.122	-0.122	0.000	0.000	0.000	0.000
159	C	161	GLN	0	-0.055	-0.015	33.727	0.185	0.185	0.000	0.000	0.000	0.000
160	C	162	GLU	-1	-0.929	-0.968	34.078	8.652	8.652	0.000	0.000	0.000	0.000
161	C	163	SER	0	-0.014	-0.009	31.506	0.409	0.409	0.000	0.000	0.000	0.000
162	C	164	VAL	0	0.002	0.003	30.144	-0.253	-0.253	0.000	0.000	0.000	0.000
163	C	165	THR	0	0.002	0.007	30.300	0.342	0.342	0.000	0.000	0.000	0.000
164	C	166	GLU	-1	-0.853	-0.914	25.188	12.538	12.538	0.000	0.000	0.000	0.000
165	C	167	GLN	0	-0.026	-0.022	28.907	0.028	0.028	0.000	0.000	0.000	0.000
166	C	168	ASP	-1	-0.796	-0.878	30.585	9.228	9.228	0.000	0.000	0.000	0.000
167	C	169	SER	0	-0.031	-0.025	30.729	0.236	0.236	0.000	0.000	0.000	0.000
168	C	170	LYS	1	0.831	0.895	32.681	-8.424	-8.424	0.000	0.000	0.000	0.000
169	C	171	ASP	-1	-0.826	-0.911	36.413	8.043	8.043	0.000	0.000	0.000	0.000
170	C	172	SER	0	0.005	0.006	34.083	-0.070	-0.070	0.000	0.000	0.000	0.000
171	C	173	THR	0	-0.062	-0.039	35.122	0.067	0.067	0.000	0.000	0.000	0.000
172	C	174	TYR	0	-0.049	-0.053	29.896	0.390	0.390	0.000	0.000	0.000	0.000
173	C	175	SER	0	0.011	-0.007	34.646	-0.252	-0.252	0.000	0.000	0.000	0.000
174	C	176	LEU	0	-0.042	-0.015	34.853	0.292	0.292	0.000	0.000	0.000	0.000
175	C	177	SER	0	0.014	0.006	36.022	-0.345	-0.345	0.000	0.000	0.000	0.000
176	C	178	SER	0	0.050	0.012	36.606	0.199	0.199	0.000	0.000	0.000	0.000
177	C	179	THR	0	0.011	0.005	38.277	-0.280	-0.280	0.000	0.000	0.000	0.000
178	C	180	LEU	0	-0.002	0.002	39.857	0.156	0.156	0.000	0.000	0.000	0.000
179	C	181	THR	0	-0.034	-0.021	40.109	-0.078	-0.078	0.000	0.000	0.000	0.000
180	C	182	LEU	0	0.014	0.000	43.023	-0.011	-0.011	0.000	0.000	0.000	0.000
181	C	183	SER	0	-0.024	-0.010	46.315	-0.016	-0.016	0.000	0.000	0.000	0.000
182	C	184	LYS	1	0.897	0.917	48.257	-5.976	-5.976	0.000	0.000	0.000	0.000
183	C	185	ALA	0	-0.040	-0.016	51.381	-0.120	-0.120	0.000	0.000	0.000	0.000
184	C	186	ASP	-1	-0.810	-0.887	49.193	6.371	6.371	0.000	0.000	0.000	0.000
185	C	187	TYR	0	-0.007	-0.004	50.373	-0.070	-0.070	0.000	0.000	0.000	0.000
186	C	188	GLU	-1	-0.813	-0.900	52.293	5.594	5.594	0.000	0.000	0.000	0.000
187	C	189	LYS	1	0.876	0.955	55.553	-5.625	-5.625	0.000	0.000	0.000	0.000
188	C	190	HIS	0	-0.025	-0.023	54.539	-0.043	-0.043	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.834	0.918	56.261	-5.353	-5.353	0.000	0.000	0.000	0.000
190	C	192	VAL	0	0.002	0.003	55.321	0.016	0.016	0.000	0.000	0.000	0.000
191	C	193	TYR	0	0.009	0.000	49.823	0.103	0.103	0.000	0.000	0.000	0.000
192	C	194	ALA	0	-0.005	-0.006	50.716	0.003	0.003	0.000	0.000	0.000	0.000
193	C	196	GLU	-1	-0.869	-0.915	47.368	6.452	6.452	0.000	0.000	0.000	0.000
194	C	197	VAL	0	0.043	0.024	42.786	0.188	0.188	0.000	0.000	0.000	0.000
195	C	198	THR	0	-0.050	-0.030	43.129	-0.188	-0.188	0.000	0.000	0.000	0.000
196	C	199	HIS	0	0.011	-0.016	39.078	-0.020	-0.020	0.000	0.000	0.000	0.000
197	C	200	GLN	0	0.028	0.009	38.655	0.003	0.003	0.000	0.000	0.000	0.000
198	C	201	GLY	0	0.013	0.006	43.010	-0.122	-0.122	0.000	0.000	0.000	0.000
199	C	202	LEU	0	-0.061	-0.024	44.933	-0.125	-0.125	0.000	0.000	0.000	0.000
200	C	203	SER	0	0.029	0.017	47.527	0.045	0.045	0.000	0.000	0.000	0.000
201	C	204	SER	0	-0.044	-0.029	50.188	-0.125	-0.125	0.000	0.000	0.000	0.000
202	C	205	PRO	0	0.004	0.007	48.140	0.024	0.024	0.000	0.000	0.000	0.000
203	C	206	VAL	0	0.009	0.022	47.438	-0.150	-0.150	0.000	0.000	0.000	0.000
204	C	207	THR	0	0.021	-0.005	48.579	0.153	0.153	0.000	0.000	0.000	0.000
205	C	208	LYS	1	0.915	0.967	49.128	-6.414	-6.414	0.000	0.000	0.000	0.000
206	C	209	SER	0	-0.012	-0.023	50.481	0.095	0.095	0.000	0.000	0.000	0.000
207	C	210	PHE	0	-0.005	0.017	49.862	-0.050	-0.050	0.000	0.000	0.000	0.000
208	C	211	ASN	0	-0.020	-0.053	54.866	0.106	0.106	0.000	0.000	0.000	0.000
209	C	212	ARG	1	0.887	0.939	56.035	-5.543	-5.543	0.000	0.000	0.000	0.000
210	C	213	GLY	0	0.025	0.024	57.987	-0.082	-0.082	0.000	0.000	0.000	0.000
211	C	214	GLU	-1	-0.901	-0.917	58.737	5.217	5.217	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASP)