FMO DATABASE

FMODB ID: NNY9Q

Calculation Name: 4RGY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RGY

Chain ID: A

ChEMBL ID:

UniProt ID: B8Y562

Base Structure: X-ray

Registration Date: 2023-09-23

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3151162.548218
FMO2-HF: Nuclear repulsion	3056240.504066
FMO2-HF: Total energy	-94922.044152
FMO2-MP2: Total energy	-95195.873153

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
3.731	7.613	0.485	-1.431	-2.933	-0.003

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.028

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	2	ALA	0	0.009	0.016	3.776	0.533	2.126	-0.017	-0.624	-0.951	0.002
4	A	3	LEU	0	-0.007	-0.007	5.614	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.016	-0.017	8.862	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.005	0.002	12.156	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.025	-0.007	15.507	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.833	-0.889	18.016	0.220	0.220	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.037	-0.026	21.234	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.024	-0.020	23.739	0.012	0.012	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.051	-0.038	27.256	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.869	-0.958	28.765	0.032	0.032	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.099	-0.041	31.214	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.074	-0.042	28.955	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.003	0.019	32.771	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.063	-0.042	29.945	0.004	0.004	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.000	-0.002	27.599	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.045	-0.021	24.854	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.024	-0.016	20.821	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.083	-0.031	17.791	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.037	-0.016	13.620	0.012	0.012	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.006	0.001	12.096	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.018	0.001	8.347	0.083	0.083	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.018	0.003	8.204	0.022	0.022	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.057	0.027	5.018	-0.503	-0.503	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.068	-0.031	2.533	-0.108	1.786	0.505	-0.783	-1.615	-0.005
27	A	26	GLU	-1	-0.987	-0.985	4.543	-2.126	-1.934	-0.001	-0.011	-0.180	0.000
28	A	41	GLU	-1	-1.006	-1.009	14.569	-0.216	-0.216	0.000	0.000	0.000	0.000
29	A	42	HIS	0	0.041	0.009	8.873	0.138	0.138	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.089	0.052	12.884	0.055	0.055	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.044	-0.021	13.645	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.017	0.002	15.173	0.013	0.013	0.000	0.000	0.000	0.000
33	A	46	PHE	0	-0.011	-0.010	16.660	0.018	0.018	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.001	-0.011	15.991	0.003	0.003	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.015	-0.018	19.240	0.006	0.006	0.000	0.000	0.000	0.000
36	A	49	HIS	0	0.020	0.031	22.385	0.012	0.012	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.036	0.012	23.524	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.010	-0.005	26.743	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	52	SER	0	-0.107	-0.060	29.460	0.006	0.006	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.825	-0.907	24.021	0.301	0.301	0.000	0.000	0.000	0.000
41	A	54	ASP	-1	-0.810	-0.896	22.593	0.303	0.303	0.000	0.000	0.000	0.000
42	A	55	HIS	0	0.012	-0.002	18.768	0.007	0.007	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.032	-0.022	17.999	0.051	0.051	0.000	0.000	0.000	0.000
44	A	57	ILE	0	-0.071	-0.032	18.072	0.071	0.071	0.000	0.000	0.000	0.000
45	A	58	TRP	0	0.058	0.008	16.378	0.046	0.046	0.000	0.000	0.000	0.000
46	A	59	LEU	0	0.012	0.023	10.973	0.031	0.031	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.850	0.928	14.517	-0.367	-0.367	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.883	0.945	17.120	-0.408	-0.408	0.000	0.000	0.000	0.000
49	A	62	THR	0	0.025	0.020	15.625	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	63	SER	0	-0.042	-0.013	11.928	0.098	0.098	0.000	0.000	0.000	0.000
51	A	64	ILE	0	0.031	0.008	11.405	0.206	0.206	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.873	-0.950	5.757	2.729	2.729	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.924	0.959	7.237	-1.200	-1.200	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.112	-0.073	8.288	0.150	0.150	0.000	0.000	0.000	0.000
55	A	68	VAL	0	0.042	0.005	8.180	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	69	ALA	0	-0.030	-0.009	4.745	-0.473	-0.408	-0.001	-0.011	-0.052	0.000
57	A	70	GLU	-1	-0.940	-0.965	5.014	3.706	3.844	-0.001	-0.002	-0.135	0.000
58	A	71	MET	0	-0.094	-0.043	7.378	-0.462	-0.462	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.003	0.016	7.770	-0.187	-0.187	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.027	-0.009	8.877	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.023	0.009	9.754	0.035	0.035	0.000	0.000	0.000	0.000
62	A	75	VAL	0	-0.029	-0.012	11.536	0.081	0.081	0.000	0.000	0.000	0.000
63	A	76	VAL	0	0.011	0.005	13.566	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	77	MET	0	-0.027	-0.008	12.953	0.031	0.031	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.027	0.019	18.084	0.005	0.005	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.037	-0.001	21.389	0.021	0.021	0.000	0.000	0.000	0.000
67	A	80	VAL	0	-0.028	-0.017	24.421	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	81	HIS	0	0.065	0.081	27.821	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.786	0.838	29.814	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.042	0.004	30.847	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	84	PHE	0	0.056	-0.008	31.938	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	85	TYR	0	-0.010	0.010	25.734	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	86	THR	0	-0.002	-0.017	31.161	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.821	-0.879	34.753	0.072	0.072	0.000	0.000	0.000	0.000
75	A	88	MET	0	-0.079	-0.020	36.101	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	ALA	0	0.002	0.023	38.653	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	90	HIS	0	-0.083	-0.040	41.596	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.015	-0.016	38.490	0.006	0.006	0.000	0.000	0.000	0.000
79	A	92	LEU	0	-0.009	0.014	33.652	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	93	GLN	0	0.045	0.014	35.100	0.006	0.006	0.000	0.000	0.000	0.000
81	A	94	TYR	0	0.055	-0.044	29.903	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	95	TRP	0	-0.022	0.002	30.536	0.008	0.008	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.012	-0.029	31.281	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	97	PHE	0	-0.008	-0.001	24.996	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	98	ILE	0	-0.030	-0.018	24.371	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.070	-0.054	26.461	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.875	-0.935	28.729	0.022	0.022	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.755	-0.863	27.328	0.048	0.048	0.000	0.000	0.000	0.000
89	A	102	LEU	0	0.000	0.017	21.529	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.003	-0.013	22.232	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.013	0.001	22.423	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	105	LEU	0	0.011	0.007	22.794	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.011	0.008	18.358	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.886	0.935	18.426	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	108	SER	0	-0.091	-0.026	20.117	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.046	-0.022	17.523	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	110	PHE	0	-0.006	-0.008	12.910	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.015	0.018	12.527	0.030	0.030	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.043	-0.025	13.967	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	113	ALA	0	0.055	0.038	16.227	0.008	0.008	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.035	-0.038	18.338	0.035	0.035	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.026	0.022	21.761	0.021	0.021	0.000	0.000	0.000	0.000
103	A	116	ARG	1	0.879	0.935	22.121	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-1.002	-1.010	21.408	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.865	-0.910	17.777	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	119	THR	0	-0.025	-0.022	18.281	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	120	PHE	0	0.003	-0.010	16.486	0.018	0.018	0.000	0.000	0.000	0.000
108	A	121	VAL	0	-0.037	-0.003	20.419	0.006	0.006	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.037	0.013	20.438	0.001	0.001	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.046	0.031	21.968	0.009	0.009	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.027	0.041	22.720	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	125	SER	0	-0.010	-0.004	25.358	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	126	MET	0	-0.075	0.001	28.429	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.068	0.030	25.787	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	128	GLY	0	-0.006	0.011	26.435	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	129	TYR	0	-0.048	-0.060	27.725	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.014	-0.003	28.545	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.018	0.006	25.241	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.018	0.005	27.021	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.908	0.975	30.136	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	134	LEU	0	-0.054	-0.029	25.944	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.004	0.004	28.667	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	136	MET	0	-0.002	-0.008	29.314	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.845	0.938	32.684	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	138	HIS	1	0.819	0.912	30.011	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	139	PRO	0	0.105	0.082	29.648	0.001	0.001	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.831	-0.932	29.684	0.031	0.031	0.000	0.000	0.000	0.000
128	A	141	ARG	1	0.778	0.882	26.676	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	142	PHE	0	-0.004	0.002	23.352	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.040	0.032	22.497	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.041	-0.026	22.390	0.006	0.006	0.000	0.000	0.000	0.000
132	A	145	ALA	0	-0.005	0.006	23.827	0.002	0.002	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.019	-0.008	23.232	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	147	SER	0	-0.024	-0.014	25.073	0.014	0.014	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.003	-0.016	22.000	0.001	0.001	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.064	0.021	26.325	0.007	0.007	0.000	0.000	0.000	0.000
137	A	150	GLY	0	0.021	0.011	29.425	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.009	-0.008	30.618	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.047	-0.033	31.290	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	153	ASP	-1	-0.734	-0.831	34.979	0.089	0.089	0.000	0.000	0.000	0.000
141	A	154	ILE	0	-0.045	-0.010	36.333	0.003	0.003	0.000	0.000	0.000	0.000
142	A	155	THR	0	-0.087	-0.057	39.145	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.027	0.002	41.777	0.000	0.000	0.000	0.000	0.000	0.000
144	A	169	TRP	0	0.087	0.036	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.055	0.021	42.026	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	ALA	0	-0.043	-0.023	44.505	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.768	-0.841	36.914	0.129	0.129	0.000	0.000	0.000	0.000
148	A	173	GLN	0	0.050	0.017	37.685	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	174	ARG	1	0.947	0.981	41.328	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	175	ASN	0	-0.001	-0.002	40.779	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.018	0.000	36.340	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	177	PHE	0	0.039	0.004	36.879	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	178	GLY	0	-0.004	0.007	41.529	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.948	-0.983	44.990	0.060	0.060	0.000	0.000	0.000	0.000
155	A	180	LEU	0	0.005	-0.017	43.756	0.000	0.000	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.024	-0.004	46.498	0.001	0.001	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.024	-0.009	47.561	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	LEU	0	-0.009	0.007	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	184	PRO	0	0.004	0.012	43.949	0.001	0.001	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.013	-0.005	44.486	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	186	SER	0	-0.062	-0.031	42.602	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.956	-0.997	39.440	0.064	0.064	0.000	0.000	0.000	0.000
163	A	188	HIS	0	0.042	0.012	37.880	0.007	0.007	0.000	0.000	0.000	0.000
164	A	189	ASP	-1	-0.771	-0.860	37.805	0.089	0.089	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.000	-0.011	33.334	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	191	PHE	0	0.037	0.019	37.362	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.076	0.053	40.338	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.094	-0.054	35.627	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.040	0.011	37.385	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.936	-0.970	38.299	0.057	0.057	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.874	0.941	39.238	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	197	MET	0	-0.035	-0.008	34.060	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.001	0.004	37.910	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	199	GLN	0	-0.047	-0.020	40.107	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	200	SER	0	-0.063	-0.014	37.280	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.911	-0.952	39.448	0.023	0.023	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.042	-0.015	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	203	PRO	0	-0.057	-0.023	31.075	0.003	0.003	0.000	0.000	0.000	0.000
179	A	204	VAL	0	0.069	0.008	32.156	0.003	0.003	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.075	-0.025	27.217	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	206	LYS	1	0.903	0.951	23.735	-0.149	-0.149	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.017	0.005	26.903	0.009	0.009	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.020	-0.032	25.444	0.006	0.006	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.018	-0.029	27.734	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.061	0.009	26.361	0.007	0.007	0.000	0.000	0.000	0.000
186	A	211	CYS	0	-0.038	-0.016	29.098	0.002	0.002	0.000	0.000	0.000	0.000
187	A	212	GLY	0	0.038	0.041	30.517	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	213	THR	0	-0.018	-0.060	31.364	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.832	-0.884	34.191	0.169	0.169	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.810	-0.888	31.325	0.203	0.203	0.000	0.000	0.000	0.000
191	A	216	PHE	0	0.003	-0.009	32.881	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	217	LEU	0	-0.022	-0.022	32.401	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	218	TYR	0	-0.036	-0.034	34.926	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.856	-0.943	36.385	0.126	0.126	0.000	0.000	0.000	0.000
195	A	220	ASP	-1	-0.871	-0.921	37.270	0.114	0.114	0.000	0.000	0.000	0.000
196	A	221	ASN	0	-0.069	-0.049	32.825	0.000	0.000	0.000	0.000	0.000	0.000
197	A	222	VAL	0	0.015	0.022	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.827	0.884	38.590	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	224	PHE	0	-0.014	-0.001	33.901	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.831	0.922	35.824	-0.123	-0.123	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.864	-0.939	37.363	0.095	0.095	0.000	0.000	0.000	0.000
202	A	227	HIS	0	-0.058	-0.020	39.883	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	228	VAL	0	0.001	-0.007	35.607	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	229	ARG	1	0.924	0.955	34.667	-0.118	-0.118	0.000	0.000	0.000	0.000
205	A	230	GLY	0	-0.039	-0.008	39.754	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.050	-0.024	40.386	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	232	GLY	0	-0.032	-0.002	40.451	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	233	LEU	0	-0.040	-0.012	34.819	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.949	-0.979	32.910	0.101	0.101	0.000	0.000	0.000	0.000
210	A	235	PHE	0	0.029	0.009	31.133	0.005	0.005	0.000	0.000	0.000	0.000
211	A	236	MET	0	-0.044	-0.010	27.128	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	237	TYR	0	-0.069	-0.068	29.784	0.006	0.006	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.804	-0.865	26.333	0.248	0.248	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.816	-0.872	30.461	0.150	0.150	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.048	-0.028	29.210	0.005	0.005	0.000	0.000	0.000	0.000
216	A	241	PRO	0	0.025	0.014	31.711	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	GLY	0	0.003	0.007	30.001	0.020	0.020	0.000	0.000	0.000	0.000
218	A	243	GLU	-1	-0.912	-0.952	30.134	0.190	0.190	0.000	0.000	0.000	0.000
219	A	244	HIS	1	0.754	0.873	29.367	-0.204	-0.204	0.000	0.000	0.000	0.000
220	A	245	GLU	-1	-0.860	-0.937	26.352	0.333	0.333	0.000	0.000	0.000	0.000
221	A	246	TRP	0	0.028	-0.020	20.035	0.016	0.016	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.001	0.021	21.899	0.043	0.043	0.000	0.000	0.000	0.000
223	A	248	TYR	0	0.041	0.008	22.742	0.024	0.024	0.000	0.000	0.000	0.000
224	A	249	TRP	0	-0.016	-0.033	21.835	0.010	0.010	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.828	-0.909	16.915	0.762	0.762	0.000	0.000	0.000	0.000
226	A	251	ALA	0	0.011	0.015	18.445	0.050	0.050	0.000	0.000	0.000	0.000
227	A	252	GLN	0	0.000	-0.023	20.549	0.016	0.016	0.000	0.000	0.000	0.000
228	A	253	ILE	0	-0.018	-0.008	16.492	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.030	-0.017	15.618	0.030	0.030	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.810	0.876	17.666	-0.301	-0.301	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.014	-0.006	19.845	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	257	LEU	0	-0.007	-0.016	13.617	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	258	ALA	0	-0.005	0.004	17.225	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	259	TRP	0	-0.031	-0.007	18.526	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	260	LEU	0	-0.006	0.008	16.463	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	261	PRO	0	-0.068	-0.015	19.606	0.002	0.002	0.000	0.000	0.000	0.000
237	A	262	LEU	0	0.024	0.016	13.105	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)