FMO DATABASE

FMODB ID: 8531Y

Calculation Name: 2PHC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PHC

Chain ID: B

ChEMBL ID:

UniProt ID: O58715

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2379583.357005
FMO2-HF: Nuclear repulsion	2297275.063681
FMO2-HF: Total energy	-82308.293324
FMO2-MP2: Total energy	-82555.841959

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(B:2:ILE)

Summations of interaction energy for fragment #1(B:2:ILE)

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.
-10.712	-3.736	2.254	-2.961	-6.267	-0.015

Interaction energy analysis for fragmet #1(B:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.000

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	B	4	LYS	1	0.889	0.950	2.353	0.099	1.273	0.566	-0.117	-1.622	0.006
4	B	5	PRO	0	0.052	0.017	5.906	0.057	0.057	0.000	0.000	0.000	0.000
5	B	6	ALA	0	-0.043	-0.029	9.536	-0.126	-0.126	0.000	0.000	0.000	0.000
6	B	7	GLY	0	-0.013	0.009	11.344	-0.038	-0.038	0.000	0.000	0.000	0.000
7	B	8	ASP	-1	-0.920	-0.973	14.878	0.190	0.190	0.000	0.000	0.000	0.000
8	B	9	SER	0	0.002	0.007	16.961	0.010	0.010	0.000	0.000	0.000	0.000
9	B	10	ALA	0	0.034	0.013	13.746	0.021	0.021	0.000	0.000	0.000	0.000
10	B	11	PHE	0	-0.057	-0.034	8.449	0.055	0.055	0.000	0.000	0.000	0.000
11	B	12	LEU	0	0.030	0.021	7.047	-0.068	-0.068	0.000	0.000	0.000	0.000
12	B	13	ILE	0	-0.058	-0.014	2.777	-1.136	-0.198	0.297	-0.447	-0.788	0.004
13	B	14	SER	0	0.071	0.057	2.897	-1.033	-0.023	0.095	-0.269	-0.836	0.001
14	B	15	PHE	0	-0.036	-0.041	2.684	-7.523	-3.881	1.297	-2.141	-2.797	-0.026
15	B	16	GLY	0	-0.022	-0.046	3.911	-0.211	0.001	-0.001	0.013	-0.224	0.000
16	B	17	ASP	-1	-0.976	-1.002	5.841	-0.652	-0.652	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.878	-0.884	8.953	-1.080	-1.080	0.000	0.000	0.000	0.000
18	B	19	ILE	0	-0.008	-0.017	11.050	-0.041	-0.041	0.000	0.000	0.000	0.000
19	B	20	SER	0	0.016	-0.013	11.921	0.056	0.056	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.774	-0.836	13.430	-0.282	-0.282	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.798	-0.903	10.645	-0.763	-0.763	0.000	0.000	0.000	0.000
22	B	23	ILE	0	-0.030	-0.010	7.171	0.003	0.003	0.000	0.000	0.000	0.000
23	B	24	ASN	0	0.003	0.013	10.043	0.017	0.017	0.000	0.000	0.000	0.000
24	B	25	ASP	-1	-0.865	-0.951	12.649	-0.124	-0.124	0.000	0.000	0.000	0.000
25	B	26	ARG	1	0.840	0.942	7.329	0.899	0.899	0.000	0.000	0.000	0.000
26	B	27	VAL	0	-0.014	0.022	8.306	0.212	0.212	0.000	0.000	0.000	0.000
27	B	28	HIS	0	0.005	-0.009	9.509	0.225	0.225	0.000	0.000	0.000	0.000
28	B	29	SER	0	-0.053	-0.049	11.610	0.093	0.093	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.015	0.006	5.971	0.117	0.117	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.022	-0.012	10.190	0.125	0.125	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.959	0.965	12.376	-0.060	-0.060	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.023	0.027	11.907	0.000	0.000	0.000	0.000	0.000	0.000
33	B	34	ILE	0	-0.005	-0.045	9.793	0.032	0.032	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.915	-0.956	13.908	0.191	0.191	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.843	0.930	16.839	-0.283	-0.283	0.000	0.000	0.000	0.000
36	B	37	GLU	-1	-0.984	-1.012	15.586	0.460	0.460	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.021	0.012	18.613	-0.028	-0.028	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.020	0.014	15.753	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.898	-0.966	19.003	0.217	0.217	0.000	0.000	0.000	0.000
40	B	41	TRP	0	-0.036	-0.025	13.051	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.031	-0.003	15.176	0.021	0.021	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.011	-0.023	17.656	-0.041	-0.041	0.000	0.000	0.000	0.000
43	B	44	GLU	-1	-0.954	-0.971	17.097	0.045	0.045	0.000	0.000	0.000	0.000
44	B	45	LEU	0	-0.032	-0.023	11.980	0.080	0.080	0.000	0.000	0.000	0.000
45	B	46	VAL	0	0.016	0.020	13.260	-0.047	-0.047	0.000	0.000	0.000	0.000
46	B	47	PRO	0	-0.003	-0.008	11.587	-0.031	-0.031	0.000	0.000	0.000	0.000
47	B	48	ALA	0	0.009	0.011	11.204	0.009	0.009	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.025	-0.038	11.496	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	50	SER	0	0.027	0.011	7.806	-0.057	-0.057	0.000	0.000	0.000	0.000
50	B	51	SER	0	-0.038	-0.038	6.713	-0.448	-0.448	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.018	-0.008	6.916	0.173	0.173	0.000	0.000	0.000	0.000
52	B	53	LEU	0	0.005	0.004	8.290	0.155	0.155	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.004	-0.002	9.327	0.049	0.049	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.053	0.046	12.016	0.014	0.014	0.000	0.000	0.000	0.000
55	B	56	TYR	0	0.002	0.001	14.479	0.015	0.015	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.794	-0.901	17.420	0.176	0.176	0.000	0.000	0.000	0.000
57	B	58	PRO	0	0.000	-0.019	20.227	0.020	0.020	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.074	-0.030	21.166	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	60	LYS	1	0.842	0.932	21.925	-0.217	-0.217	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.024	0.021	18.071	0.017	0.017	0.000	0.000	0.000	0.000
61	B	62	SER	0	0.002	0.019	18.637	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	63	TYR	0	0.075	0.013	11.919	0.031	0.031	0.000	0.000	0.000	0.000
63	B	64	GLU	-1	-0.980	-0.971	13.981	0.543	0.543	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.870	-0.968	13.732	0.509	0.509	0.000	0.000	0.000	0.000
65	B	66	VAL	0	-0.027	-0.003	12.149	0.121	0.121	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.873	-0.934	8.563	1.197	1.197	0.000	0.000	0.000	0.000
67	B	68	SER	0	-0.066	-0.044	9.068	0.447	0.447	0.000	0.000	0.000	0.000
68	B	69	TYR	0	0.008	-0.016	10.639	0.191	0.191	0.000	0.000	0.000	0.000
69	B	70	LEU	0	0.045	0.037	7.481	0.089	0.089	0.000	0.000	0.000	0.000
70	B	71	LYS	1	0.978	1.026	5.879	-0.814	-0.814	0.000	0.000	0.000	0.000
71	B	72	ARG	1	0.868	0.948	7.391	-0.943	-0.943	0.000	0.000	0.000	0.000
72	B	73	ILE	0	-0.015	0.006	9.459	-0.135	-0.135	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.025	-0.045	4.839	0.076	0.076	0.000	0.000	0.000	0.000
74	B	75	ALA	0	-0.071	-0.024	6.898	-0.528	-0.528	0.000	0.000	0.000	0.000
75	B	76	ARG	1	1.004	0.992	8.459	-0.967	-0.967	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.779	-0.852	8.686	0.111	0.111	0.000	0.000	0.000	0.000
77	B	78	VAL	0	-0.015	-0.009	5.521	-0.259	-0.259	0.000	0.000	0.000	0.000
78	B	79	GLU	-1	-0.965	-0.985	8.872	0.248	0.248	0.000	0.000	0.000	0.000
79	B	80	ARG	1	0.824	0.897	12.148	-0.205	-0.205	0.000	0.000	0.000	0.000
80	B	81	ILE	0	-0.052	-0.029	9.893	-0.060	-0.060	0.000	0.000	0.000	0.000
81	B	82	LYS	1	1.003	1.007	12.361	-0.103	-0.103	0.000	0.000	0.000	0.000
82	B	83	GLY	0	-0.023	-0.001	13.821	-0.015	-0.015	0.000	0.000	0.000	0.000
83	B	84	LYS	1	0.877	0.942	16.382	0.016	0.016	0.000	0.000	0.000	0.000
84	B	85	THR	0	-0.011	-0.011	15.030	-0.042	-0.042	0.000	0.000	0.000	0.000
85	B	86	ILE	0	-0.049	-0.011	17.472	0.016	0.016	0.000	0.000	0.000	0.000
86	B	87	GLU	-1	-0.944	-0.975	16.631	-0.195	-0.195	0.000	0.000	0.000	0.000
87	B	88	ILE	0	-0.056	-0.044	20.242	0.021	0.021	0.000	0.000	0.000	0.000
88	B	89	PRO	0	0.024	0.026	22.915	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.011	-0.014	24.132	0.013	0.013	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.024	0.020	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	92	TYR	0	-0.002	-0.047	22.762	0.003	0.003	0.000	0.000	0.000	0.000
92	B	93	GLY	0	0.019	0.011	28.231	0.003	0.003	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.004	0.007	31.149	0.005	0.005	0.000	0.000	0.000	0.000
94	B	95	GLU	-1	-0.906	-0.963	34.708	-0.076	-0.076	0.000	0.000	0.000	0.000
95	B	96	PHE	0	-0.059	-0.036	32.305	0.004	0.004	0.000	0.000	0.000	0.000
96	B	97	GLY	0	-0.014	-0.014	32.183	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	98	PRO	0	-0.015	0.003	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	99	ASP	-1	-0.813	-0.876	34.068	-0.100	-0.100	0.000	0.000	0.000	0.000
99	B	100	ILE	0	0.013	0.002	27.562	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.863	-0.926	31.146	-0.123	-0.123	0.000	0.000	0.000	0.000
101	B	102	PHE	0	-0.003	-0.011	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.044	-0.019	28.228	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.051	0.032	28.705	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	105	GLN	0	-0.013	0.007	29.766	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	106	TYR	0	-0.094	-0.064	31.342	0.007	0.007	0.000	0.000	0.000	0.000
106	B	107	ASN	0	-0.040	-0.042	27.394	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.065	0.002	28.229	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.032	-0.021	23.723	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	110	SER	0	-0.024	-0.007	25.764	0.017	0.017	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.073	0.006	26.816	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	112	ASP	-1	-0.891	-0.951	24.232	-0.192	-0.192	0.000	0.000	0.000	0.000
112	B	113	ASP	-1	-0.860	-0.928	22.247	-0.273	-0.273	0.000	0.000	0.000	0.000
113	B	114	VAL	0	-0.026	-0.017	22.184	-0.020	-0.020	0.000	0.000	0.000	0.000
114	B	115	ILE	0	-0.011	-0.008	22.223	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	116	GLU	-1	-0.933	-0.936	15.694	-0.469	-0.469	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.026	-0.028	18.191	-0.037	-0.037	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.008	0.006	19.199	-0.022	-0.022	0.000	0.000	0.000	0.000
118	B	119	SER	0	-0.052	-0.006	19.142	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	120	LYS	1	0.960	0.999	10.561	0.863	0.863	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.049	-0.033	14.313	-0.056	-0.056	0.000	0.000	0.000	0.000
121	B	122	LEU	0	-0.036	0.003	12.089	0.056	0.056	0.000	0.000	0.000	0.000
122	B	123	TYR	0	-0.090	-0.073	15.273	0.005	0.005	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.852	0.886	18.735	0.232	0.232	0.000	0.000	0.000	0.000
124	B	125	VAL	0	0.022	0.003	20.362	0.000	0.000	0.000	0.000	0.000	0.000
125	B	126	TYR	0	-0.104	-0.114	23.838	0.016	0.016	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.008	-0.007	25.924	0.012	0.012	0.000	0.000	0.000	0.000
127	B	128	LEU	0	0.008	0.010	28.216	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	129	GLY	0	-0.015	0.005	31.453	0.006	0.006	0.000	0.000	0.000	0.000
129	B	130	PHE	0	-0.029	-0.011	33.379	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	131	LEU	0	-0.012	0.025	37.474	0.001	0.001	0.000	0.000	0.000	0.000
131	B	132	PRO	0	-0.005	-0.011	39.035	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	GLY	0	0.061	-0.020	35.535	0.000	0.000	0.000	0.000	0.000	0.000
133	B	134	PHE	0	-0.027	-0.002	30.942	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.007	0.008	27.714	0.006	0.006	0.000	0.000	0.000	0.000
135	B	136	TYR	0	-0.012	0.015	28.415	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	137	LEU	0	0.032	0.008	22.759	0.006	0.006	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.039	-0.029	22.614	0.006	0.006	0.000	0.000	0.000	0.000
138	B	139	GLY	0	0.051	0.005	18.931	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	140	MET	0	-0.054	0.017	18.620	-0.023	-0.023	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.770	-0.873	17.913	-0.405	-0.405	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.927	-0.986	19.971	-0.208	-0.208	0.000	0.000	0.000	0.000
142	B	143	ARG	1	0.850	0.906	17.183	0.428	0.428	0.000	0.000	0.000	0.000
143	B	144	ILE	0	0.024	0.016	22.837	0.015	0.015	0.000	0.000	0.000	0.000
144	B	145	ALA	0	0.001	0.014	25.382	0.017	0.017	0.000	0.000	0.000	0.000
145	B	146	THR	0	-0.010	-0.005	27.443	0.007	0.007	0.000	0.000	0.000	0.000
146	B	147	PRO	0	-0.052	-0.007	31.092	0.003	0.003	0.000	0.000	0.000	0.000
147	B	148	ARG	1	1.017	0.986	33.874	0.100	0.100	0.000	0.000	0.000	0.000
148	B	149	LEU	0	-0.049	-0.034	36.288	0.001	0.001	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.917	-0.952	39.340	-0.078	-0.078	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.933	0.963	42.426	0.059	0.059	0.000	0.000	0.000	0.000
151	B	152	PRO	0	-0.016	-0.021	41.392	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ARG	1	0.887	0.934	37.444	0.091	0.091	0.000	0.000	0.000	0.000
153	B	154	LEU	0	-0.008	-0.026	42.834	0.000	0.000	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.896	0.953	42.894	0.050	0.050	0.000	0.000	0.000	0.000
155	B	156	VAL	0	-0.038	0.009	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	157	PRO	0	0.057	0.032	37.052	0.004	0.004	0.000	0.000	0.000	0.000
157	B	158	ALA	0	0.007	0.011	36.207	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	159	GLY	0	0.005	0.003	32.004	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.046	-0.032	31.054	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	161	VAL	0	0.056	0.041	26.297	0.003	0.003	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.003	-0.008	29.548	0.002	0.002	0.000	0.000	0.000	0.000
162	B	163	ILE	0	0.005	0.018	26.728	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	164	ALA	0	-0.021	-0.017	29.521	0.013	0.013	0.000	0.000	0.000	0.000
164	B	165	GLY	0	-0.064	-0.034	30.327	0.001	0.001	0.000	0.000	0.000	0.000
165	B	166	LYS	1	0.992	0.975	25.214	0.172	0.172	0.000	0.000	0.000	0.000
166	B	167	GLN	0	0.070	0.134	25.191	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	168	THR	0	0.058	0.009	23.493	0.004	0.004	0.000	0.000	0.000	0.000
168	B	169	GLY	0	0.010	-0.003	26.651	0.004	0.004	0.000	0.000	0.000	0.000
169	B	170	TRP	0	-0.027	-0.031	24.912	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	171	TYR	0	0.046	0.021	30.363	0.008	0.008	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.009	0.022	33.046	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	173	ILE	0	-0.017	-0.031	34.069	0.004	0.004	0.000	0.000	0.000	0.000
173	B	174	GLU	-1	-0.878	-0.939	37.707	-0.054	-0.054	0.000	0.000	0.000	0.000
174	B	175	SER	0	-0.045	-0.040	38.823	0.003	0.003	0.000	0.000	0.000	0.000
175	B	176	PRO	0	0.035	0.025	40.724	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	177	GLY	0	0.033	0.002	38.483	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	178	GLY	0	-0.016	-0.011	38.636	0.001	0.001	0.000	0.000	0.000	0.000
178	B	179	TRP	0	-0.050	0.018	29.293	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ARG	1	0.904	0.963	32.051	0.113	0.113	0.000	0.000	0.000	0.000
180	B	181	ILE	0	0.015	-0.016	31.835	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	182	ILE	0	0.007	0.006	25.929	0.004	0.004	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.099	0.042	28.687	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	184	ARG	1	0.881	0.963	29.773	0.082	0.082	0.000	0.000	0.000	0.000
184	B	185	ILE	0	-0.030	-0.003	26.971	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	PRO	0	-0.013	0.004	28.481	0.007	0.007	0.000	0.000	0.000	0.000
186	B	187	LEU	0	0.036	0.018	26.399	0.008	0.008	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.917	0.961	30.944	0.036	0.036	0.000	0.000	0.000	0.000
188	B	189	THR	0	0.038	0.018	28.645	0.006	0.006	0.000	0.000	0.000	0.000
189	B	190	PHE	0	0.031	0.024	30.303	0.004	0.004	0.000	0.000	0.000	0.000
190	B	191	ASN	0	-0.091	-0.064	33.969	0.002	0.002	0.000	0.000	0.000	0.000
191	B	192	PRO	0	0.064	0.039	36.635	0.002	0.002	0.000	0.000	0.000	0.000
192	B	193	GLY	0	0.006	-0.017	39.183	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	LYS	1	0.898	0.968	34.201	0.021	0.021	0.000	0.000	0.000	0.000
194	B	195	VAL	0	-0.010	0.019	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	196	PRO	0	0.021	-0.005	29.913	0.004	0.004	0.000	0.000	0.000	0.000
196	B	197	PRO	0	0.040	0.001	33.161	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	198	SER	0	0.010	0.023	29.992	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	199	ILE	0	-0.032	-0.004	26.794	0.005	0.005	0.000	0.000	0.000	0.000
199	B	200	VAL	0	-0.023	0.005	24.089	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	201	LEU	0	-0.034	-0.049	25.291	0.004	0.004	0.000	0.000	0.000	0.000
201	B	202	PRO	0	0.024	0.007	24.927	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	203	GLY	0	-0.047	-0.013	22.409	0.014	0.014	0.000	0.000	0.000	0.000
203	B	204	ASP	-1	-0.852	-0.927	20.657	-0.042	-0.042	0.000	0.000	0.000	0.000
204	B	205	TYR	0	-0.019	-0.034	15.292	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	206	VAL	0	-0.004	-0.006	18.696	0.022	0.022	0.000	0.000	0.000	0.000
206	B	207	LYS	1	0.950	1.002	13.761	0.342	0.342	0.000	0.000	0.000	0.000
207	B	208	PHE	0	-0.010	-0.005	17.981	0.034	0.034	0.000	0.000	0.000	0.000
208	B	209	VAL	0	0.006	-0.002	18.692	-0.032	-0.032	0.000	0.000	0.000	0.000
209	B	210	PRO	0	0.026	-0.004	20.038	0.023	0.023	0.000	0.000	0.000	0.000
210	B	211	ILE	0	-0.019	0.018	22.922	0.001	0.001	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.812	-0.920	25.730	-0.106	-0.106	0.000	0.000	0.000	0.000
212	B	213	GLU	-1	-0.976	-1.022	29.069	-0.076	-0.076	0.000	0.000	0.000	0.000
213	B	214	LYS	1	0.872	0.939	31.825	0.081	0.081	0.000	0.000	0.000	0.000
214	B	215	GLU	-1	-0.870	-0.914	28.287	-0.059	-0.059	0.000	0.000	0.000	0.000
215	B	216	PHE	0	-0.134	-0.060	29.398	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	217	TRP	0	-0.022	-0.016	31.573	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ILE)