FMO DATABASE

FMODB ID: MVZ6Z

Calculation Name: 1IAR-B-Xray372

Preferred Name: Interleukin-4 receptor subunit alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1IAR

Chain ID: B

ChEMBL ID: CHEMBL3580490

UniProt ID: P24394

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2069912.734669
FMO2-HF: Nuclear repulsion	1990468.767831
FMO2-HF: Total energy	-79443.966838
FMO2-MP2: Total energy	-79673.418963

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:1:PHE)

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

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.
-18.461	-7.274	8.04	-6.158	-13.067	-0.023

Interaction energy analysis for fragmet #1(B:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.009

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	3	VAL	0	0.032	0.024	3.707	-0.960	1.131	-0.008	-0.960	-1.123	0.002
4	B	4	LEU	0	-0.043	-0.038	5.749	-0.159	-0.159	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.058	-0.023	8.575	-0.068	-0.068	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.825	-0.910	10.042	0.386	0.386	0.000	0.000	0.000	0.000
7	B	7	PRO	0	-0.011	-0.009	10.403	-0.043	-0.043	0.000	0.000	0.000	0.000
8	B	8	THR	0	-0.016	0.017	12.891	-0.038	-0.038	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.078	-0.044	14.926	0.013	0.013	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.019	0.012	18.896	-0.018	-0.018	0.000	0.000	0.000	0.000
11	B	11	SER	0	0.025	-0.005	22.386	0.006	0.006	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.726	-0.844	25.054	0.075	0.075	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.010	0.000	27.852	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	14	MET	0	-0.007	0.006	29.155	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.039	0.016	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.048	-0.013	22.780	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.012	-0.014	21.518	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.040	-0.008	18.564	0.008	0.008	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.850	-0.931	13.499	0.160	0.160	0.000	0.000	0.000	0.000
20	B	21	TRP	0	0.018	0.004	6.879	-0.099	-0.099	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.835	0.909	8.725	-0.194	-0.194	0.000	0.000	0.000	0.000
22	B	23	MET	0	0.045	0.054	2.163	-1.208	-0.739	3.026	-0.886	-2.610	0.000
23	B	24	ASN	0	-0.038	-0.027	4.129	-0.620	-0.308	0.000	-0.051	-0.261	0.000
24	B	25	GLY	0	0.015	0.016	3.646	-0.776	-0.242	0.007	-0.149	-0.392	-0.001
25	B	26	PRO	0	-0.042	-0.032	4.942	0.027	0.170	-0.001	-0.012	-0.130	0.000
26	B	27	THR	0	0.012	0.003	3.623	-1.838	-0.386	0.097	-0.351	-1.197	0.002
27	B	28	ASN	0	0.006	0.022	4.719	0.525	0.600	-0.001	-0.011	-0.063	0.000
28	B	29	CYS	0	0.017	0.007	6.163	0.075	0.075	0.000	0.000	0.000	0.000
29	B	30	SER	0	0.041	0.031	7.820	0.050	0.050	0.000	0.000	0.000	0.000
30	B	31	THR	0	-0.031	-0.016	6.216	0.081	0.081	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.900	-0.945	2.441	-11.008	-7.607	3.147	-2.596	-3.952	-0.029
32	B	33	LEU	0	-0.027	-0.001	3.371	-0.473	0.474	0.090	-0.277	-0.760	0.002
33	B	34	ARG	1	0.850	0.900	5.838	-0.590	-0.590	0.000	0.000	0.000	0.000
34	B	35	LEU	0	0.002	0.020	9.188	0.149	0.149	0.000	0.000	0.000	0.000
35	B	36	LEU	0	-0.003	-0.001	11.631	-0.100	-0.100	0.000	0.000	0.000	0.000
36	B	37	TYR	0	-0.018	-0.027	14.321	0.027	0.027	0.000	0.000	0.000	0.000
37	B	38	GLN	0	-0.028	-0.028	17.591	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.015	0.022	20.914	0.006	0.006	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.030	-0.021	22.971	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	PHE	0	0.022	-0.001	25.307	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.023	-0.001	27.961	0.006	0.006	0.000	0.000	0.000	0.000
42	B	43	LEU	0	-0.026	-0.005	29.405	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	SER	0	0.007	0.003	25.207	0.005	0.005	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.893	-0.961	22.954	0.128	0.128	0.000	0.000	0.000	0.000
45	B	46	ALA	0	-0.012	0.013	18.510	0.007	0.007	0.000	0.000	0.000	0.000
46	B	47	HIS	1	0.885	0.956	18.934	-0.179	-0.179	0.000	0.000	0.000	0.000
47	B	48	THR	0	0.025	0.000	13.037	0.054	0.054	0.000	0.000	0.000	0.000
48	B	49	CYS	0	-0.076	-0.016	13.461	-0.045	-0.045	0.000	0.000	0.000	0.000
49	B	50	ILE	0	-0.038	-0.022	11.682	0.075	0.075	0.000	0.000	0.000	0.000
50	B	51	PRO	0	0.000	-0.016	9.215	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.870	-0.922	12.029	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.041	-0.057	8.769	0.071	0.071	0.000	0.000	0.000	0.000
53	B	54	ASN	0	-0.009	0.001	12.647	0.002	0.002	0.000	0.000	0.000	0.000
54	B	55	GLY	0	0.041	0.026	13.666	0.009	0.009	0.000	0.000	0.000	0.000
55	B	56	GLY	0	-0.006	-0.015	10.572	0.018	0.018	0.000	0.000	0.000	0.000
56	B	57	ALA	0	0.009	0.002	7.633	-0.129	-0.129	0.000	0.000	0.000	0.000
57	B	58	GLY	0	-0.010	0.011	8.146	0.177	0.177	0.000	0.000	0.000	0.000
58	B	60	VAL	0	0.061	0.024	10.786	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	62	HIS	0	0.029	0.020	15.268	0.003	0.003	0.000	0.000	0.000	0.000
60	B	63	LEU	0	-0.022	-0.018	16.221	0.002	0.002	0.000	0.000	0.000	0.000
61	B	64	LEU	0	0.012	0.005	19.703	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	65	MET	0	-0.018	0.010	22.693	0.017	0.017	0.000	0.000	0.000	0.000
63	B	66	ASP	-1	-0.951	-0.978	25.660	0.074	0.074	0.000	0.000	0.000	0.000
64	B	67	ASP	-1	-0.852	-0.921	28.945	0.069	0.069	0.000	0.000	0.000	0.000
65	B	68	VAL	0	-0.113	-0.049	27.534	0.011	0.011	0.000	0.000	0.000	0.000
66	B	69	VAL	0	-0.007	0.003	30.247	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	70	SER	0	-0.010	-0.017	30.652	0.009	0.009	0.000	0.000	0.000	0.000
68	B	71	ALA	0	0.007	-0.010	30.810	0.005	0.005	0.000	0.000	0.000	0.000
69	B	72	ASP	-1	-0.804	-0.874	27.313	0.118	0.118	0.000	0.000	0.000	0.000
70	B	73	ASN	0	-0.036	-0.040	24.501	0.009	0.009	0.000	0.000	0.000	0.000
71	B	74	TYR	0	0.031	0.016	20.401	0.001	0.001	0.000	0.000	0.000	0.000
72	B	75	THR	0	-0.017	0.004	17.354	0.005	0.005	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.014	-0.021	14.435	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	77	ASP	-1	-0.765	-0.869	12.346	0.472	0.472	0.000	0.000	0.000	0.000
75	B	78	LEU	0	0.019	0.012	6.487	-0.047	-0.047	0.000	0.000	0.000	0.000
76	B	79	TRP	0	0.006	-0.002	7.543	0.258	0.258	0.000	0.000	0.000	0.000
77	B	80	ALA	0	0.062	0.031	2.294	-0.629	-0.197	0.940	-0.461	-0.910	0.000
78	B	81	GLY	0	-0.014	-0.014	4.268	-0.044	0.056	-0.001	-0.008	-0.090	0.000
79	B	82	GLN	0	-0.031	-0.021	6.743	-0.071	-0.071	0.000	0.000	0.000	0.000
80	B	83	GLN	0	-0.026	-0.007	4.638	-0.679	-0.548	-0.001	-0.002	-0.128	0.000
81	B	84	LEU	0	-0.021	-0.004	6.701	0.406	0.406	0.000	0.000	0.000	0.000
82	B	85	LEU	0	-0.027	-0.024	2.329	-1.078	0.022	0.745	-0.394	-1.451	0.001
83	B	86	TRP	0	-0.027	-0.032	6.738	-0.300	-0.300	0.000	0.000	0.000	0.000
84	B	87	LYS	1	0.815	0.886	9.967	-0.355	-0.355	0.000	0.000	0.000	0.000
85	B	88	GLY	0	0.020	0.021	13.397	-0.046	-0.046	0.000	0.000	0.000	0.000
86	B	89	SER	0	-0.021	-0.015	16.257	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	90	PHE	0	-0.016	-0.009	19.087	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	91	LYS	1	0.904	0.955	20.944	-0.112	-0.112	0.000	0.000	0.000	0.000
89	B	92	PRO	0	0.024	0.006	24.173	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	93	SER	0	-0.017	-0.022	25.655	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	94	GLU	-1	-0.885	-0.917	26.656	0.102	0.102	0.000	0.000	0.000	0.000
92	B	95	HIS	0	-0.071	-0.032	22.977	0.002	0.002	0.000	0.000	0.000	0.000
93	B	96	VAL	0	0.025	0.019	25.299	0.004	0.004	0.000	0.000	0.000	0.000
94	B	97	LYS	1	0.857	0.919	25.145	-0.074	-0.074	0.000	0.000	0.000	0.000
95	B	98	PRO	0	-0.021	-0.003	27.999	0.002	0.002	0.000	0.000	0.000	0.000
96	B	99	ARG	1	0.868	0.912	29.441	-0.065	-0.065	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.013	-0.008	31.260	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	101	PRO	0	-0.005	0.005	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	102	GLY	0	0.030	0.005	36.439	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	103	ASN	0	-0.045	-0.036	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	104	LEU	0	-0.023	0.007	40.696	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	105	THR	0	-0.048	-0.017	42.528	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	106	VAL	0	0.010	-0.005	45.925	0.001	0.001	0.000	0.000	0.000	0.000
104	B	107	HIS	0	0.010	0.011	49.017	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.036	-0.032	52.575	0.000	0.000	0.000	0.000	0.000	0.000
106	B	109	ASN	0	-0.005	0.015	55.423	0.000	0.000	0.000	0.000	0.000	0.000
107	B	110	VAL	0	-0.059	-0.025	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	111	SER	0	-0.046	-0.048	60.666	0.000	0.000	0.000	0.000	0.000	0.000
109	B	112	ASP	-1	-0.807	-0.883	59.942	0.004	0.004	0.000	0.000	0.000	0.000
110	B	113	THR	0	-0.054	-0.025	56.504	0.000	0.000	0.000	0.000	0.000	0.000
111	B	114	LEU	0	0.052	0.043	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	115	LEU	0	-0.026	-0.009	51.425	0.001	0.001	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.005	0.002	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	117	THR	0	0.007	-0.006	46.863	0.001	0.001	0.000	0.000	0.000	0.000
115	B	118	TRP	0	-0.019	-0.005	41.059	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	119	SER	0	0.022	0.012	40.311	0.000	0.000	0.000	0.000	0.000	0.000
117	B	120	ASN	0	0.046	0.023	39.100	0.003	0.003	0.000	0.000	0.000	0.000
118	B	121	PRO	0	-0.048	-0.033	34.691	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	122	TYR	0	-0.027	-0.016	31.369	0.000	0.000	0.000	0.000	0.000	0.000
120	B	123	PRO	0	0.016	0.010	36.255	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	124	PRO	0	0.000	-0.040	39.246	0.002	0.002	0.000	0.000	0.000	0.000
122	B	125	ASP	-1	-0.910	-0.947	39.212	0.048	0.048	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.017	0.025	33.530	0.002	0.002	0.000	0.000	0.000	0.000
124	B	127	TYR	0	0.036	0.008	35.296	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	128	LEU	0	-0.006	0.001	32.377	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	129	TYR	0	-0.010	0.024	37.006	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	130	ASN	0	-0.013	-0.027	39.837	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	131	HIS	0	-0.065	-0.050	38.469	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	132	LEU	0	-0.036	0.001	36.162	0.000	0.000	0.000	0.000	0.000	0.000
130	B	133	THR	0	-0.058	-0.022	38.969	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	134	TYR	0	0.023	0.000	39.031	0.002	0.002	0.000	0.000	0.000	0.000
132	B	135	ALA	0	0.016	0.013	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	136	VAL	0	0.010	0.000	39.896	0.000	0.000	0.000	0.000	0.000	0.000
134	B	137	ASN	0	-0.059	-0.022	40.079	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.011	0.003	42.099	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	139	TRP	0	0.010	-0.015	39.602	0.001	0.001	0.000	0.000	0.000	0.000
137	B	140	SER	0	0.065	0.044	45.420	0.000	0.000	0.000	0.000	0.000	0.000
138	B	141	GLU	-1	-0.801	-0.893	44.625	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	142	ASN	0	-0.077	-0.042	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	143	ASP	-1	-0.851	-0.919	45.502	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	144	PRO	0	0.042	0.021	41.562	0.001	0.001	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.029	0.008	43.180	0.000	0.000	0.000	0.000	0.000	0.000
143	B	146	ASP	-1	-0.957	-0.978	44.577	0.004	0.004	0.000	0.000	0.000	0.000
144	B	147	PHE	0	-0.076	-0.055	42.234	0.000	0.000	0.000	0.000	0.000	0.000
145	B	148	ARG	1	0.955	0.979	45.470	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	149	ILE	0	0.003	-0.010	40.147	0.000	0.000	0.000	0.000	0.000	0.000
147	B	150	TYR	0	0.007	0.007	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	151	ASN	0	0.001	-0.005	42.506	0.001	0.001	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.000	0.002	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	153	THR	0	-0.004	-0.003	43.798	0.002	0.002	0.000	0.000	0.000	0.000
151	B	154	TYR	0	0.059	0.020	42.846	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	155	LEU	0	-0.057	-0.020	43.986	0.000	0.000	0.000	0.000	0.000	0.000
153	B	156	GLU	-1	-0.764	-0.858	47.374	0.018	0.018	0.000	0.000	0.000	0.000
154	B	157	PRO	0	-0.015	0.012	43.818	0.000	0.000	0.000	0.000	0.000	0.000
155	B	158	SER	0	-0.079	-0.089	45.633	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	159	LEU	0	-0.001	-0.005	46.747	0.001	0.001	0.000	0.000	0.000	0.000
157	B	160	ARG	1	0.915	0.974	49.476	-0.014	-0.014	0.000	0.000	0.000	0.000
158	B	161	ILE	0	-0.005	-0.003	48.795	0.000	0.000	0.000	0.000	0.000	0.000
159	B	162	ALA	0	0.056	0.023	53.449	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	163	ALA	0	0.009	-0.015	54.285	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.008	-0.012	55.505	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	165	THR	0	0.071	0.006	57.556	0.000	0.000	0.000	0.000	0.000	0.000
163	B	166	LEU	0	-0.014	0.004	59.462	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	167	LYS	1	0.826	0.927	57.951	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	168	SER	0	-0.035	-0.013	55.951	0.000	0.000	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.056	0.020	56.620	0.000	0.000	0.000	0.000	0.000	0.000
167	B	170	ILE	0	-0.002	0.030	50.811	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	171	SER	0	0.002	0.030	48.739	0.000	0.000	0.000	0.000	0.000	0.000
169	B	172	TYR	0	-0.002	-0.007	47.647	0.000	0.000	0.000	0.000	0.000	0.000
170	B	173	ARG	1	0.872	0.928	40.070	0.005	0.005	0.000	0.000	0.000	0.000
171	B	174	ALA	0	0.014	-0.006	43.146	0.001	0.001	0.000	0.000	0.000	0.000
172	B	175	ARG	1	0.896	0.942	34.786	-0.012	-0.012	0.000	0.000	0.000	0.000
173	B	176	VAL	0	-0.010	0.009	38.582	0.000	0.000	0.000	0.000	0.000	0.000
174	B	177	ARG	1	0.926	0.989	33.345	-0.030	-0.030	0.000	0.000	0.000	0.000
175	B	178	ALA	0	0.018	-0.010	34.996	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	179	TRP	0	0.021	0.011	34.238	0.003	0.003	0.000	0.000	0.000	0.000
177	B	180	ALA	0	0.054	0.017	34.591	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	181	GLN	0	0.009	-0.001	35.456	0.004	0.004	0.000	0.000	0.000	0.000
179	B	182	ALA	0	0.011	0.009	36.855	0.002	0.002	0.000	0.000	0.000	0.000
180	B	183	TYR	0	0.000	0.000	32.646	0.002	0.002	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.071	-0.027	32.309	0.002	0.002	0.000	0.000	0.000	0.000
182	B	185	THR	0	0.011	0.021	30.536	0.002	0.002	0.000	0.000	0.000	0.000
183	B	186	THR	0	-0.001	0.004	26.977	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	187	TRP	0	-0.018	-0.026	30.148	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	188	SER	0	0.049	0.035	29.867	0.003	0.003	0.000	0.000	0.000	0.000
186	B	189	GLU	-1	-0.870	-0.925	27.031	0.041	0.041	0.000	0.000	0.000	0.000
187	B	190	TRP	0	-0.033	-0.037	30.541	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	191	SER	0	0.036	0.041	33.234	0.000	0.000	0.000	0.000	0.000	0.000
189	B	192	PRO	0	0.003	-0.009	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	193	SER	0	-0.032	-0.016	36.617	0.001	0.001	0.000	0.000	0.000	0.000
191	B	194	THR	0	-0.002	0.002	39.544	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	195	LYS	1	0.841	0.893	43.097	0.006	0.006	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.034	0.025	46.248	0.000	0.000	0.000	0.000	0.000	0.000
194	B	197	HIS	0	-0.015	-0.019	50.066	0.000	0.000	0.000	0.000	0.000	0.000

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