FMO DATABASE

FMODB ID: R9QG8

Calculation Name: 1CBY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CBY

Chain ID: A

ChEMBL ID:

UniProt ID: Q04470

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	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	227
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2782719.291112
FMO2-HF: Nuclear repulsion	2694358.965642
FMO2-HF: Total energy	-88360.32547
FMO2-MP2: Total energy	-88622.508624

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:19:CYM)

Summations of interaction energy for fragment #1(A:19:CYM)

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.
9.365	10.931	-0.01	-0.798	-0.758	0.004

Interaction energy analysis for fragmet #1(A:19:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.955

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	21	ALA	0	0.012	0.012	3.803	-0.589	0.977	-0.010	-0.798	-0.758	0.004
4	A	22	PRO	0	-0.016	-0.007	6.166	-1.670	-1.670	0.000	0.000	0.000	0.000
5	A	23	ILE	0	0.027	0.005	8.881	-1.487	-1.487	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.005	0.005	11.949	-0.804	-0.804	0.000	0.000	0.000	0.000
7	A	25	ARG	1	0.959	0.970	14.941	-16.503	-16.503	0.000	0.000	0.000	0.000
8	A	26	LYS	1	0.961	0.986	18.636	-11.660	-11.660	0.000	0.000	0.000	0.000
9	A	27	PRO	0	-0.002	0.009	21.037	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	28	PHE	0	0.033	0.000	22.573	-0.481	-0.481	0.000	0.000	0.000	0.000
11	A	29	LYS	1	0.932	0.967	24.732	-10.684	-10.684	0.000	0.000	0.000	0.000
12	A	30	HIS	0	0.045	0.023	26.662	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	31	ILE	0	-0.019	-0.024	28.263	0.216	0.216	0.000	0.000	0.000	0.000
14	A	32	VAL	0	0.041	0.035	31.210	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.010	-0.018	33.745	0.026	0.026	0.000	0.000	0.000	0.000
16	A	34	THR	0	0.014	0.022	36.767	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	35	VAL	0	-0.031	-0.017	39.822	0.055	0.055	0.000	0.000	0.000	0.000
18	A	36	PRO	0	-0.020	-0.012	42.324	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.043	0.016	46.132	0.029	0.029	0.000	0.000	0.000	0.000
20	A	38	SER	0	0.000	0.001	48.054	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	39	ASP	-1	-0.815	-0.923	50.764	5.601	5.601	0.000	0.000	0.000	0.000
22	A	40	LEU	0	-0.076	-0.032	50.848	0.123	0.123	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.818	-0.916	45.831	6.864	6.864	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.028	-0.009	48.154	0.072	0.072	0.000	0.000	0.000	0.000
25	A	43	PHE	0	0.000	-0.017	44.683	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	44	ASN	0	-0.001	0.027	39.054	0.150	0.150	0.000	0.000	0.000	0.000
27	A	45	THR	0	-0.002	-0.016	40.173	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.016	0.001	34.751	0.251	0.251	0.000	0.000	0.000	0.000
29	A	47	PHE	0	-0.005	-0.019	36.202	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.031	-0.008	28.550	0.349	0.349	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.039	0.017	34.316	-0.124	-0.124	0.000	0.000	0.000	0.000
32	A	50	GLN	0	-0.014	0.004	33.464	0.266	0.266	0.000	0.000	0.000	0.000
33	A	51	PRO	0	0.027	-0.007	33.590	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	52	GLN	0	0.013	0.012	36.566	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	53	TYR	0	0.047	0.015	38.212	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	54	ILE	0	0.013	0.020	36.178	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	55	ASN	0	0.037	0.011	40.375	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	56	GLN	0	0.026	0.015	43.651	0.008	0.008	0.000	0.000	0.000	0.000
39	A	57	ALA	0	0.005	-0.004	41.201	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.013	-0.001	42.692	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	59	HIS	0	-0.039	-0.009	44.730	-0.243	-0.243	0.000	0.000	0.000	0.000
42	A	60	LEU	0	-0.004	-0.009	45.179	-0.116	-0.116	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.001	-0.004	44.475	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	62	ASN	0	0.033	0.007	46.561	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.014	0.001	49.594	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	64	PHE	0	-0.028	-0.028	48.475	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	65	GLN	0	0.034	0.037	47.785	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	66	GLY	0	-0.020	0.003	51.773	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.021	-0.024	52.638	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	68	ILE	0	-0.031	-0.010	50.350	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.890	-0.947	54.292	5.200	5.200	0.000	0.000	0.000	0.000
52	A	70	PRO	0	-0.014	-0.016	57.142	0.046	0.046	0.000	0.000	0.000	0.000
53	A	71	LEU	0	-0.030	-0.008	58.275	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	72	ASN	0	-0.030	-0.022	58.919	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.020	0.013	53.250	0.069	0.069	0.000	0.000	0.000	0.000
56	A	74	ASN	0	0.002	0.012	53.520	0.207	0.207	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.011	0.010	50.377	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	76	ASN	0	0.040	0.017	53.563	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	77	PHE	0	0.041	-0.001	52.108	0.016	0.016	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.882	-0.944	55.524	5.288	5.288	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.894	0.942	57.692	-5.383	-5.383	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.043	0.024	52.760	0.022	0.022	0.000	0.000	0.000	0.000
63	A	81	LEU	0	0.018	0.002	54.270	0.066	0.066	0.000	0.000	0.000	0.000
64	A	82	GLN	0	-0.067	-0.024	56.162	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.043	-0.011	53.758	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	84	ALA	0	0.008	0.006	52.987	0.034	0.034	0.000	0.000	0.000	0.000
67	A	85	ASN	0	-0.063	-0.042	54.064	0.097	0.097	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.009	0.012	56.363	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	87	ILE	0	-0.040	-0.011	50.857	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	88	PRO	0	0.012	0.017	53.499	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.021	-0.024	51.716	0.045	0.045	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.011	-0.003	50.423	0.157	0.157	0.000	0.000	0.000	0.000
73	A	91	ALA	0	0.006	0.000	50.241	-0.131	-0.131	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.009	0.008	49.772	0.152	0.152	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.030	-0.002	45.734	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.916	0.970	47.397	-6.521	-6.521	0.000	0.000	0.000	0.000
77	A	95	THR	0	0.003	0.013	48.926	0.063	0.063	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.004	-0.026	47.280	0.007	0.007	0.000	0.000	0.000	0.000
79	A	97	ASN	0	0.056	0.013	50.835	0.078	0.078	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.050	-0.013	51.343	-0.166	-0.166	0.000	0.000	0.000	0.000
81	A	99	SER	0	0.032	0.021	51.220	0.097	0.097	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.059	-0.033	46.251	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	101	ILE	0	-0.027	-0.015	44.459	0.110	0.110	0.000	0.000	0.000	0.000
84	A	102	GLN	0	0.025	0.016	48.368	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.060	-0.055	46.787	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.021	0.019	47.192	0.000	0.000	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.041	-0.018	43.372	0.022	0.022	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.855	-0.902	37.220	8.250	8.250	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.008	-0.028	38.223	0.050	0.050	0.000	0.000	0.000	0.000
90	A	108	SER	0	-0.051	-0.034	35.038	0.006	0.006	0.000	0.000	0.000	0.000
91	A	109	VAL	0	0.055	0.030	36.664	0.055	0.055	0.000	0.000	0.000	0.000
92	A	110	MET	0	-0.024	0.005	38.685	-0.114	-0.114	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.015	-0.016	35.128	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	112	GLU	-1	-0.926	-0.960	34.094	8.888	8.888	0.000	0.000	0.000	0.000
95	A	113	GLN	0	0.011	0.000	37.127	0.080	0.080	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.009	0.005	40.192	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.941	0.989	30.858	-9.666	-9.666	0.000	0.000	0.000	0.000
98	A	116	LYS	1	0.959	0.983	37.897	-7.635	-7.635	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.022	-0.016	39.268	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	118	ILE	0	-0.013	0.000	38.905	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	119	GLN	0	-0.049	-0.027	35.675	-0.170	-0.170	0.000	0.000	0.000	0.000
102	A	120	GLU	-1	-0.970	-0.976	39.337	7.012	7.012	0.000	0.000	0.000	0.000
103	A	121	VAL	0	-0.039	-0.033	42.737	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.005	0.013	38.137	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	123	GLY	0	0.029	0.031	42.368	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.057	-0.042	40.052	0.086	0.086	0.000	0.000	0.000	0.000
107	A	125	VAL	0	0.002	0.006	36.424	0.115	0.115	0.000	0.000	0.000	0.000
108	A	126	ILE	0	0.006	0.004	32.633	0.086	0.086	0.000	0.000	0.000	0.000
109	A	127	ASN	0	-0.041	-0.012	29.810	0.285	0.285	0.000	0.000	0.000	0.000
110	A	128	SER	0	0.015	-0.017	27.901	0.348	0.348	0.000	0.000	0.000	0.000
111	A	129	THR	0	-0.001	0.002	23.567	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	130	SER	0	0.014	-0.007	25.229	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	131	PHE	0	0.059	0.050	27.005	-0.135	-0.135	0.000	0.000	0.000	0.000
114	A	132	TRP	0	0.058	0.007	29.938	-0.234	-0.234	0.000	0.000	0.000	0.000
115	A	133	ASN	0	-0.012	-0.006	24.908	-0.366	-0.366	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.040	-0.015	29.160	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.007	0.007	31.557	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.945	-0.984	30.205	9.758	9.758	0.000	0.000	0.000	0.000
119	A	137	ALA	0	-0.030	-0.017	30.610	-0.148	-0.148	0.000	0.000	0.000	0.000
120	A	138	THR	0	0.031	0.009	32.592	-0.178	-0.178	0.000	0.000	0.000	0.000
121	A	139	ILE	0	-0.014	-0.001	36.003	-0.210	-0.210	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.953	0.974	30.144	-10.071	-10.071	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.018	0.031	36.300	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.007	0.017	37.587	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	143	PHE	0	-0.025	-0.034	39.826	-0.226	-0.226	0.000	0.000	0.000	0.000
126	A	144	THR	0	-0.074	-0.038	36.765	0.059	0.059	0.000	0.000	0.000	0.000
127	A	145	ASN	0	0.013	-0.002	34.092	0.005	0.005	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.023	0.009	38.504	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.882	-0.939	39.911	7.803	7.803	0.000	0.000	0.000	0.000
130	A	148	THR	0	-0.097	-0.042	37.113	0.013	0.013	0.000	0.000	0.000	0.000
131	A	149	GLN	0	-0.010	0.011	39.352	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	150	ILE	0	-0.047	-0.019	42.339	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	151	ASP	-1	-0.925	-0.971	45.755	6.457	6.457	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.943	-0.950	42.569	7.291	7.291	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.008	-0.009	46.094	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	154	TRP	0	-0.066	-0.020	40.866	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	155	ILE	0	-0.015	-0.011	45.398	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	PHE	0	0.002	0.017	47.648	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	157	TRP	0	0.036	-0.005	46.552	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	158	HIS	0	0.022	0.016	52.422	-0.180	-0.180	0.000	0.000	0.000	0.000
141	A	159	SER	0	-0.017	-0.031	55.201	0.022	0.022	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.045	0.002	52.707	0.022	0.022	0.000	0.000	0.000	0.000
143	A	161	SER	0	-0.047	-0.020	55.847	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.002	-0.006	55.637	0.095	0.095	0.000	0.000	0.000	0.000
145	A	163	HIS	0	-0.004	-0.010	55.533	0.121	0.121	0.000	0.000	0.000	0.000
146	A	164	ASN	0	-0.033	-0.022	54.121	0.003	0.003	0.000	0.000	0.000	0.000
147	A	165	THR	0	0.018	-0.013	49.851	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.013	0.000	51.602	0.067	0.067	0.000	0.000	0.000	0.000
149	A	167	TYR	0	-0.020	-0.030	44.558	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	168	TYR	0	-0.035	-0.001	50.115	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	169	TYR	0	0.021	-0.029	40.773	0.079	0.079	0.000	0.000	0.000	0.000
152	A	170	ASN	0	-0.037	-0.004	46.371	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	171	ILE	0	0.008	-0.005	40.276	0.130	0.130	0.000	0.000	0.000	0.000
154	A	172	LEU	0	0.015	0.018	41.986	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	173	PHE	0	-0.015	0.000	36.708	0.226	0.226	0.000	0.000	0.000	0.000
156	A	174	SER	0	0.018	0.008	38.900	-0.208	-0.208	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.029	-0.015	34.568	0.264	0.264	0.000	0.000	0.000	0.000
158	A	176	GLN	0	0.057	0.005	36.286	-0.181	-0.181	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.034	-0.036	31.924	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	178	GLU	-1	-0.919	-0.975	30.862	9.613	9.613	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.810	-0.897	32.905	9.204	9.204	0.000	0.000	0.000	0.000
162	A	180	THR	0	-0.037	0.000	35.870	-0.183	-0.183	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.003	0.004	38.271	-0.238	-0.238	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.015	-0.011	40.084	0.023	0.023	0.000	0.000	0.000	0.000
165	A	183	VAL	0	-0.018	-0.002	42.527	-0.188	-0.188	0.000	0.000	0.000	0.000
166	A	184	MET	0	-0.016	0.008	40.221	0.183	0.183	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.000	-0.004	40.653	-0.195	-0.195	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.001	0.002	41.526	0.167	0.167	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.021	-0.026	41.233	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	188	PRO	0	-0.002	0.016	43.691	0.113	0.113	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.020	-0.017	42.053	-0.088	-0.088	0.000	0.000	0.000	0.000
172	A	190	ALA	0	0.047	0.026	45.659	0.035	0.035	0.000	0.000	0.000	0.000
173	A	191	PHE	0	-0.013	-0.020	42.184	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.891	-0.943	47.715	5.761	5.761	0.000	0.000	0.000	0.000
175	A	193	VAL	0	0.002	-0.003	46.085	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	194	SER	0	0.010	0.015	49.442	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	195	VAL	0	0.024	0.001	47.475	0.078	0.078	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.864	-0.934	50.506	6.122	6.122	0.000	0.000	0.000	0.000
179	A	197	VAL	0	-0.015	-0.004	48.230	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.912	-0.931	51.186	5.975	5.975	0.000	0.000	0.000	0.000
181	A	199	LYS	1	0.998	0.999	49.046	-6.179	-6.179	0.000	0.000	0.000	0.000
182	A	200	GLN	0	0.016	0.001	47.980	0.127	0.127	0.000	0.000	0.000	0.000
183	A	201	LYS	1	0.930	0.966	46.462	-6.230	-6.230	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.018	0.019	44.861	0.150	0.150	0.000	0.000	0.000	0.000
185	A	203	LEU	0	-0.045	-0.030	43.702	0.146	0.146	0.000	0.000	0.000	0.000
186	A	204	PHE	0	-0.030	-0.008	40.588	0.139	0.139	0.000	0.000	0.000	0.000
187	A	205	PHE	0	0.021	0.029	40.727	0.080	0.080	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.055	-0.046	35.858	0.287	0.287	0.000	0.000	0.000	0.000
189	A	207	ILE	0	-0.004	-0.028	33.170	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	208	LYS	1	0.954	0.964	31.742	-9.514	-9.514	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.798	-0.862	37.209	7.638	7.638	0.000	0.000	0.000	0.000
192	A	210	SER	0	-0.019	-0.022	40.848	0.035	0.035	0.000	0.000	0.000	0.000
193	A	211	ALA	0	-0.015	-0.001	43.819	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.885	0.980	47.196	-5.860	-5.860	0.000	0.000	0.000	0.000
195	A	213	TYR	0	0.033	-0.004	44.009	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	214	GLU	-1	-0.898	-0.951	49.070	5.870	5.870	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.006	0.001	45.991	0.051	0.051	0.000	0.000	0.000	0.000
198	A	216	LYS	1	0.963	0.999	49.275	-5.704	-5.704	0.000	0.000	0.000	0.000
199	A	217	MET	0	-0.034	-0.005	44.657	0.112	0.112	0.000	0.000	0.000	0.000
200	A	218	LYS	1	0.760	0.882	48.975	-6.080	-6.080	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.024	0.009	46.274	0.109	0.109	0.000	0.000	0.000	0.000
202	A	220	LEU	0	-0.015	-0.016	47.699	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	221	THR	0	0.000	0.001	43.796	0.111	0.111	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.023	0.003	46.369	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.011	0.002	44.288	0.173	0.173	0.000	0.000	0.000	0.000
206	A	224	GLN	0	0.053	0.013	45.983	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	225	ALA	0	-0.026	-0.002	45.945	0.166	0.166	0.000	0.000	0.000	0.000
208	A	226	LEU	0	-0.039	-0.016	40.152	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	227	HIS	0	-0.012	-0.007	44.723	-0.109	-0.109	0.000	0.000	0.000	0.000
210	A	228	SER	0	-0.039	-0.018	42.453	0.127	0.127	0.000	0.000	0.000	0.000
211	A	229	SER	0	-0.019	-0.023	42.931	-0.167	-0.167	0.000	0.000	0.000	0.000
212	A	230	ASN	0	-0.026	-0.021	41.312	0.253	0.253	0.000	0.000	0.000	0.000
213	A	231	ALA	0	-0.003	0.013	43.230	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	232	PRO	0	0.030	0.012	43.935	0.197	0.197	0.000	0.000	0.000	0.000
215	A	233	ILE	0	0.039	0.009	39.213	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	234	VAL	0	0.008	-0.003	43.207	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	ASP	-1	-0.874	-0.942	45.961	6.264	6.264	0.000	0.000	0.000	0.000
218	A	236	ILE	0	-0.069	-0.035	42.716	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	237	PHE	0	-0.025	-0.023	40.374	0.010	0.010	0.000	0.000	0.000	0.000
220	A	238	ASN	0	0.011	0.013	46.391	0.010	0.010	0.000	0.000	0.000	0.000
221	A	239	VAL	0	-0.083	-0.016	49.290	-0.153	-0.153	0.000	0.000	0.000	0.000
222	A	240	ASN	0	0.006	0.015	50.536	0.109	0.109	0.000	0.000	0.000	0.000
223	A	241	ASN	0	-0.010	-0.022	51.620	0.141	0.141	0.000	0.000	0.000	0.000
224	A	242	TYR	0	-0.070	-0.036	53.902	-0.148	-0.148	0.000	0.000	0.000	0.000
225	A	243	ASN	0	-0.073	-0.032	56.274	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	244	LEU	0	0.035	0.015	51.577	0.060	0.060	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.023	0.006	54.590	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:CYM)