FMO DATABASE

FMODB ID: MVLKZ

Calculation Name: 1F58-H-Xray372

Preferred Name:

Target Type:

Ligand Name: alpha-aminoisobutyric acid

ligand 3-letter code: AIB

PDB ID: 1F58

Chain ID: H

ChEMBL ID:

UniProt ID: P05877

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2357323.729988
FMO2-HF: Nuclear repulsion	2268939.48188
FMO2-HF: Total energy	-88384.248108
FMO2-MP2: Total energy	-88638.329044

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(H:1:ASP)

Summations of interaction energy for fragment #1(H:1: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.
-6.487	-3.344	0.105	-1.415	-1.834	0.006

Interaction energy analysis for fragmet #1(H:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.921 / q_NPA : -0.971

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	H	3	GLN	0	0.000	-0.004	3.442	3.525	6.319	0.106	-1.335	-1.566	0.006
4	H	4	LEU	0	0.001	-0.008	6.087	-4.289	-4.289	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.014	-0.009	9.300	-0.271	-0.271	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.013	0.024	12.491	-0.287	-0.287	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.034	-0.010	15.863	-0.366	-0.366	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.040	0.002	19.069	-0.057	-0.057	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.039	-0.007	22.691	0.051	0.051	0.000	0.000	0.000	0.000
10	H	10	ASP	-1	-0.841	-0.918	24.620	11.915	11.915	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.041	-0.017	25.911	-0.293	-0.293	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.005	0.008	28.508	-0.053	-0.053	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.873	0.950	31.267	-8.998	-8.998	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.058	0.007	34.439	0.133	0.133	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.087	-0.046	35.776	-0.272	-0.272	0.000	0.000	0.000	0.000
16	H	16	GLN	0	0.008	0.016	33.702	0.168	0.168	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.016	-0.016	30.574	-0.060	-0.060	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.020	0.016	24.115	-0.013	-0.013	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.032	-0.034	25.280	-0.033	-0.033	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.013	0.006	20.112	0.042	0.042	0.000	0.000	0.000	0.000
21	H	21	THR	0	0.013	0.004	17.452	-0.274	-0.274	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.068	-0.005	13.293	0.301	0.301	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.023	-0.001	11.942	-0.766	-0.766	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.013	0.016	8.676	1.609	1.609	0.000	0.000	0.000	0.000
25	H	25	THR	0	-0.003	0.001	5.930	-2.905	-2.905	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.033	0.007	3.853	3.699	3.653	-0.001	-0.028	0.075	0.000
27	H	27	TYR	0	-0.023	-0.048	4.846	2.881	3.017	-0.001	-0.011	-0.124	0.000
28	H	28	SER	0	0.014	0.018	7.359	-1.385	-1.385	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.038	-0.004	11.140	0.595	0.595	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.094	-0.053	13.318	-0.161	-0.161	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.006	0.010	11.083	-1.297	-1.297	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.014	0.037	11.994	0.758	0.758	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.021	0.010	12.691	-2.253	-2.253	0.000	0.000	0.000	0.000
34	H	34	SER	0	-0.032	-0.040	14.457	-2.333	-2.333	0.000	0.000	0.000	0.000
35	H	35	TRP	0	-0.043	-0.007	9.622	2.405	2.405	0.000	0.000	0.000	0.000
36	H	35	HIS	0	0.055	0.005	14.703	-2.251	-2.251	0.000	0.000	0.000	0.000
37	H	36	TRP	0	0.013	0.021	15.783	1.106	1.106	0.000	0.000	0.000	0.000
38	H	37	ILE	0	-0.040	-0.019	15.384	-0.876	-0.876	0.000	0.000	0.000	0.000
39	H	38	ARG	1	0.819	0.892	18.800	-11.671	-11.671	0.000	0.000	0.000	0.000
40	H	39	GLN	0	-0.038	-0.027	19.722	0.255	0.255	0.000	0.000	0.000	0.000
41	H	40	PHE	0	0.016	0.014	21.956	-0.063	-0.063	0.000	0.000	0.000	0.000
42	H	41	PRO	0	0.028	0.013	25.239	0.269	0.269	0.000	0.000	0.000	0.000
43	H	42	GLY	0	0.017	0.005	26.795	-0.314	-0.314	0.000	0.000	0.000	0.000
44	H	43	ASN	0	-0.030	-0.025	23.259	0.097	0.097	0.000	0.000	0.000	0.000
45	H	44	LYS	1	0.966	1.004	23.274	-11.392	-11.392	0.000	0.000	0.000	0.000
46	H	45	LEU	0	0.048	0.018	18.603	0.060	0.060	0.000	0.000	0.000	0.000
47	H	46	GLU	-1	-0.898	-0.953	22.311	11.295	11.295	0.000	0.000	0.000	0.000
48	H	47	TRP	0	-0.035	-0.001	18.994	-0.222	-0.222	0.000	0.000	0.000	0.000
49	H	48	MET	0	0.001	-0.012	21.068	-0.611	-0.611	0.000	0.000	0.000	0.000
50	H	49	GLY	0	0.034	0.004	21.153	-0.846	-0.846	0.000	0.000	0.000	0.000
51	H	50	TYR	0	-0.025	-0.009	18.548	0.557	0.557	0.000	0.000	0.000	0.000
52	H	51	ILE	0	-0.029	-0.001	18.529	-0.971	-0.971	0.000	0.000	0.000	0.000
53	H	52	HIS	0	0.091	0.073	18.567	0.875	0.875	0.000	0.000	0.000	0.000
54	H	53	TYR	0	0.038	0.024	17.473	-0.433	-0.433	0.000	0.000	0.000	0.000
55	H	54	SER	0	-0.098	-0.091	19.148	-0.477	-0.477	0.000	0.000	0.000	0.000
56	H	55	ALA	0	-0.071	-0.038	21.755	-0.576	-0.576	0.000	0.000	0.000	0.000
57	H	56	GLY	0	0.020	0.034	23.028	-0.476	-0.476	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.034	-0.023	23.262	0.619	0.619	0.000	0.000	0.000	0.000
59	H	58	ASN	0	0.007	0.007	23.864	-0.956	-0.956	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.026	0.000	24.033	0.604	0.604	0.000	0.000	0.000	0.000
61	H	60	ASN	0	0.044	0.031	25.479	-0.753	-0.753	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.003	-0.015	27.093	-0.234	-0.234	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.002	0.002	29.664	-0.413	-0.413	0.000	0.000	0.000	0.000
64	H	63	LEU	0	-0.029	-0.020	26.078	-0.169	-0.169	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.944	0.983	29.809	-9.879	-9.879	0.000	0.000	0.000	0.000
66	H	65	SER	0	-0.033	-0.017	30.912	0.059	0.059	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.809	0.893	30.732	-10.315	-10.315	0.000	0.000	0.000	0.000
68	H	67	ILE	0	0.012	0.023	24.131	0.163	0.163	0.000	0.000	0.000	0.000
69	H	68	SER	0	-0.050	-0.022	26.715	-0.100	-0.100	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.033	0.025	20.552	0.307	0.307	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.004	0.007	22.586	-0.163	-0.163	0.000	0.000	0.000	0.000
72	H	71	ARG	1	1.010	0.989	18.583	-15.008	-15.008	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.823	-0.904	18.839	13.456	13.456	0.000	0.000	0.000	0.000
74	H	73	THR	0	0.003	-0.030	17.413	0.872	0.872	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.061	-0.003	16.659	0.398	0.398	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.906	0.938	16.555	-13.196	-13.196	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.012	0.001	10.431	-0.130	-0.130	0.000	0.000	0.000	0.000
78	H	77	GLN	0	-0.006	-0.013	13.477	0.628	0.628	0.000	0.000	0.000	0.000
79	H	78	PHE	0	-0.009	0.002	13.237	-0.701	-0.701	0.000	0.000	0.000	0.000
80	H	79	PHE	0	-0.011	-0.020	18.164	0.362	0.362	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.010	0.015	20.746	-0.154	-0.154	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.005	0.004	22.551	-0.361	-0.361	0.000	0.000	0.000	0.000
83	H	82	LEU	0	-0.013	0.000	26.280	-0.045	-0.045	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.035	0.012	28.186	-0.055	-0.055	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.001	-0.007	31.932	0.029	0.029	0.000	0.000	0.000	0.000
86	H	82	VAL	0	-0.011	0.014	29.577	-0.031	-0.031	0.000	0.000	0.000	0.000
87	H	83	THR	0	0.022	0.007	32.583	-0.408	-0.408	0.000	0.000	0.000	0.000
88	H	84	THR	0	0.043	0.000	32.441	0.213	0.213	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.927	-0.960	32.040	9.452	9.452	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.778	-0.859	28.519	10.769	10.769	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.012	0.012	27.291	0.469	0.469	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.016	-0.017	23.852	-0.075	-0.075	0.000	0.000	0.000	0.000
93	H	89	THR	0	-0.019	0.008	18.619	0.003	0.003	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.025	-0.037	19.481	0.140	0.140	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.029	0.011	13.965	0.473	0.473	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.020	-0.002	11.038	1.570	1.570	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.858	0.929	4.636	-50.978	-50.917	-0.001	-0.006	-0.054	0.000
98	H	95	GLU	-1	-0.908	-0.938	10.903	19.887	19.887	0.000	0.000	0.000	0.000
99	H	96	GLU	-1	-0.804	-0.891	8.123	31.187	31.187	0.000	0.000	0.000	0.000
100	H	97	ALA	0	-0.044	-0.024	11.143	-1.576	-1.576	0.000	0.000	0.000	0.000
101	H	98	MET	0	-0.006	-0.002	8.903	2.328	2.328	0.000	0.000	0.000	0.000
102	H	99	PRO	0	-0.006	-0.012	11.163	-2.195	-2.195	0.000	0.000	0.000	0.000
103	H	100	TYR	0	0.017	0.001	14.407	-0.239	-0.239	0.000	0.000	0.000	0.000
104	H	100	GLY	0	-0.009	-0.007	17.730	-0.597	-0.597	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.024	-0.014	20.558	0.590	0.590	0.000	0.000	0.000	0.000
106	H	100	GLN	0	-0.015	-0.012	19.394	-0.772	-0.772	0.000	0.000	0.000	0.000
107	H	100	ALA	0	0.014	0.029	19.563	-0.422	-0.422	0.000	0.000	0.000	0.000
108	H	100	TYR	0	0.007	-0.008	13.593	0.538	0.538	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.038	-0.014	15.691	-1.677	-1.677	0.000	0.000	0.000	0.000
110	H	100	TYR	0	-0.008	0.006	14.294	1.619	1.619	0.000	0.000	0.000	0.000
111	H	100	ALA	0	0.034	0.010	13.009	-1.310	-1.310	0.000	0.000	0.000	0.000
112	H	100	MET	0	-0.023	-0.018	12.192	1.325	1.325	0.000	0.000	0.000	0.000
113	H	101	ASP	-1	-0.798	-0.884	6.998	42.622	42.622	0.000	0.000	0.000	0.000
114	H	102	CYS	0	-0.013	0.011	4.059	1.884	2.082	0.002	-0.035	-0.165	0.000
115	H	103	TRP	0	0.008	-0.002	7.160	-5.414	-5.414	0.000	0.000	0.000	0.000
116	H	104	GLY	0	0.022	0.009	8.630	2.446	2.446	0.000	0.000	0.000	0.000
117	H	105	GLN	0	0.014	-0.018	9.221	-2.803	-2.803	0.000	0.000	0.000	0.000
118	H	106	GLY	0	-0.009	0.007	12.558	-1.012	-1.012	0.000	0.000	0.000	0.000
119	H	107	THR	0	-0.022	-0.014	15.774	-0.168	-0.168	0.000	0.000	0.000	0.000
120	H	108	THR	0	-0.013	-0.009	18.984	-0.301	-0.301	0.000	0.000	0.000	0.000
121	H	109	VAL	0	-0.004	0.011	22.426	-0.162	-0.162	0.000	0.000	0.000	0.000
122	H	110	THR	0	-0.005	-0.007	25.276	-0.158	-0.158	0.000	0.000	0.000	0.000
123	H	111	VAL	0	-0.011	-0.001	28.860	-0.096	-0.096	0.000	0.000	0.000	0.000
124	H	112	SER	0	0.062	0.007	31.606	-0.258	-0.258	0.000	0.000	0.000	0.000
125	H	113	SER	0	-0.011	-0.023	34.951	0.130	0.130	0.000	0.000	0.000	0.000
126	H	114	ALA	0	-0.006	0.023	37.165	-0.232	-0.232	0.000	0.000	0.000	0.000
127	H	115	LYS	1	0.943	0.961	37.665	-7.434	-7.434	0.000	0.000	0.000	0.000
128	H	116	THR	0	0.007	0.004	36.274	0.058	0.058	0.000	0.000	0.000	0.000
129	H	117	THR	0	-0.046	-0.018	38.055	-0.300	-0.300	0.000	0.000	0.000	0.000
130	H	118	PRO	0	0.022	0.012	38.918	0.217	0.217	0.000	0.000	0.000	0.000
131	H	119	PRO	0	0.001	0.006	38.438	-0.118	-0.118	0.000	0.000	0.000	0.000
132	H	120	SER	0	-0.015	0.006	40.869	-0.213	-0.213	0.000	0.000	0.000	0.000
133	H	121	VAL	0	-0.010	-0.016	41.261	0.082	0.082	0.000	0.000	0.000	0.000
134	H	122	TYR	0	-0.022	-0.024	43.844	-0.168	-0.168	0.000	0.000	0.000	0.000
135	H	123	PRO	0	0.018	0.005	45.331	0.146	0.146	0.000	0.000	0.000	0.000
136	H	124	LEU	0	-0.032	-0.001	44.113	-0.116	-0.116	0.000	0.000	0.000	0.000
137	H	125	ALA	0	0.022	0.011	47.479	0.068	0.068	0.000	0.000	0.000	0.000
138	H	126	PRO	0	-0.001	-0.006	49.994	-0.038	-0.038	0.000	0.000	0.000	0.000
139	H	127	GLY	0	0.027	0.012	51.563	-0.091	-0.091	0.000	0.000	0.000	0.000
140	H	128	SER	0	-0.008	-0.020	54.010	-0.047	-0.047	0.000	0.000	0.000	0.000
141	H	129	ALA	0	0.008	0.009	55.707	-0.105	-0.105	0.000	0.000	0.000	0.000
142	H	130	ALA	0	0.018	0.025	54.319	0.093	0.093	0.000	0.000	0.000	0.000
143	H	133	GLN	0	-0.032	-0.042	52.622	0.076	0.076	0.000	0.000	0.000	0.000
144	H	134	THR	0	-0.024	0.005	54.259	-0.014	-0.014	0.000	0.000	0.000	0.000
145	H	135	ASN	0	0.081	0.031	52.424	0.078	0.078	0.000	0.000	0.000	0.000
146	H	136	SER	0	0.034	-0.005	49.010	0.033	0.033	0.000	0.000	0.000	0.000
147	H	137	MET	0	-0.019	0.026	43.994	-0.029	-0.029	0.000	0.000	0.000	0.000
148	H	138	VAL	0	0.047	0.043	47.705	-0.097	-0.097	0.000	0.000	0.000	0.000
149	H	139	THR	0	-0.034	-0.025	43.444	0.111	0.111	0.000	0.000	0.000	0.000
150	H	140	LEU	0	-0.056	-0.027	44.584	-0.195	-0.195	0.000	0.000	0.000	0.000
151	H	141	GLY	0	0.066	0.003	42.737	0.198	0.198	0.000	0.000	0.000	0.000
152	H	142	CYS	0	-0.082	-0.005	40.452	-0.037	-0.037	0.000	0.000	0.000	0.000
153	H	143	LEU	0	-0.005	0.003	41.004	0.181	0.181	0.000	0.000	0.000	0.000
154	H	144	VAL	0	0.001	0.006	37.622	-0.164	-0.164	0.000	0.000	0.000	0.000
155	H	145	LYS	1	0.955	0.957	39.544	-6.914	-6.914	0.000	0.000	0.000	0.000
156	H	146	GLY	0	0.018	0.012	40.884	-0.105	-0.105	0.000	0.000	0.000	0.000
157	H	147	TYR	0	0.009	0.015	33.142	-0.194	-0.194	0.000	0.000	0.000	0.000
158	H	148	PHE	0	0.017	0.032	33.637	0.150	0.150	0.000	0.000	0.000	0.000
159	H	149	PRO	0	0.017	-0.008	31.417	-0.247	-0.247	0.000	0.000	0.000	0.000
160	H	150	GLU	-1	-0.810	-0.905	29.514	10.113	10.113	0.000	0.000	0.000	0.000
161	H	151	PRO	0	0.012	-0.001	27.469	0.074	0.074	0.000	0.000	0.000	0.000
162	H	152	VAL	0	-0.007	-0.020	30.438	-0.227	-0.227	0.000	0.000	0.000	0.000
163	H	153	THR	0	-0.030	-0.009	30.711	0.361	0.361	0.000	0.000	0.000	0.000
164	H	154	VAL	0	-0.010	-0.016	32.536	-0.311	-0.311	0.000	0.000	0.000	0.000
165	H	156	THR	0	-0.004	0.001	33.648	0.247	0.247	0.000	0.000	0.000	0.000
166	H	157	TRP	0	0.015	-0.002	36.082	-0.379	-0.379	0.000	0.000	0.000	0.000
167	H	162	ASN	0	0.030	0.006	38.825	0.055	0.055	0.000	0.000	0.000	0.000
168	H	163	SER	0	-0.026	-0.026	37.961	0.019	0.019	0.000	0.000	0.000	0.000
169	H	164	GLY	0	-0.004	0.005	35.215	0.170	0.170	0.000	0.000	0.000	0.000
170	H	165	SER	0	-0.046	-0.021	35.811	0.106	0.106	0.000	0.000	0.000	0.000
171	H	166	LEU	0	-0.040	-0.009	38.452	-0.036	-0.036	0.000	0.000	0.000	0.000
172	H	167	SER	0	0.029	0.008	33.675	0.073	0.073	0.000	0.000	0.000	0.000
173	H	168	SER	0	-0.007	-0.005	34.996	0.188	0.188	0.000	0.000	0.000	0.000
174	H	169	GLY	0	0.016	0.001	36.824	-0.189	-0.189	0.000	0.000	0.000	0.000
175	H	171	VAL	0	-0.021	-0.008	34.868	-0.221	-0.221	0.000	0.000	0.000	0.000
176	H	172	HIS	0	0.005	0.017	34.553	0.402	0.402	0.000	0.000	0.000	0.000
177	H	173	THR	0	0.006	-0.003	32.534	-0.383	-0.383	0.000	0.000	0.000	0.000
178	H	174	PHE	0	-0.047	-0.019	32.697	0.258	0.258	0.000	0.000	0.000	0.000
179	H	175	PRO	0	0.019	-0.002	30.169	-0.002	-0.002	0.000	0.000	0.000	0.000
180	H	176	ALA	0	0.005	0.022	31.892	-0.315	-0.315	0.000	0.000	0.000	0.000
181	H	177	VAL	0	-0.009	0.003	33.095	0.198	0.198	0.000	0.000	0.000	0.000
182	H	178	LEU	0	-0.004	-0.010	34.219	-0.133	-0.133	0.000	0.000	0.000	0.000
183	H	179	GLN	0	0.011	0.010	37.093	-0.122	-0.122	0.000	0.000	0.000	0.000
184	H	180	SER	0	-0.038	-0.034	40.841	-0.132	-0.132	0.000	0.000	0.000	0.000
185	H	183	ASP	-1	-0.907	-0.957	38.499	7.896	7.896	0.000	0.000	0.000	0.000
186	H	184	LEU	0	-0.050	0.003	38.293	0.134	0.134	0.000	0.000	0.000	0.000
187	H	185	TYR	0	0.011	0.005	31.413	-0.009	-0.009	0.000	0.000	0.000	0.000
188	H	186	THR	0	-0.033	-0.040	36.983	-0.214	-0.214	0.000	0.000	0.000	0.000
189	H	187	LEU	0	0.040	0.039	33.199	0.124	0.124	0.000	0.000	0.000	0.000
190	H	188	SER	0	-0.008	-0.015	37.093	-0.283	-0.283	0.000	0.000	0.000	0.000
191	H	189	SER	0	0.016	0.012	36.343	0.199	0.199	0.000	0.000	0.000	0.000
192	H	190	SER	0	0.019	-0.001	38.245	-0.213	-0.213	0.000	0.000	0.000	0.000
193	H	191	VAL	0	0.040	0.023	38.772	0.218	0.218	0.000	0.000	0.000	0.000
194	H	192	THR	0	0.001	0.005	40.980	-0.266	-0.266	0.000	0.000	0.000	0.000
195	H	193	VAL	0	-0.012	0.002	42.531	0.139	0.139	0.000	0.000	0.000	0.000
196	H	194	PRO	0	0.026	0.000	45.155	-0.102	-0.102	0.000	0.000	0.000	0.000
197	H	195	SER	0	-0.013	-0.030	48.177	-0.048	-0.048	0.000	0.000	0.000	0.000
198	H	196	SER	0	-0.017	-0.008	51.334	-0.057	-0.057	0.000	0.000	0.000	0.000
199	H	198	PRO	0	0.032	0.026	47.669	-0.056	-0.056	0.000	0.000	0.000	0.000
200	H	199	ARG	1	0.974	1.043	48.984	-6.245	-6.245	0.000	0.000	0.000	0.000
201	H	200	PRO	0	-0.090	-0.074	51.050	-0.018	-0.018	0.000	0.000	0.000	0.000
202	H	202	SER	0	0.011	0.003	53.423	-0.056	-0.056	0.000	0.000	0.000	0.000
203	H	203	GLU	-1	-0.896	-0.942	49.113	6.312	6.312	0.000	0.000	0.000	0.000
204	H	204	THR	0	-0.090	-0.052	48.780	0.034	0.034	0.000	0.000	0.000	0.000
205	H	205	VAL	0	0.051	0.027	43.962	0.113	0.113	0.000	0.000	0.000	0.000
206	H	206	THR	0	-0.022	-0.025	43.209	-0.181	-0.181	0.000	0.000	0.000	0.000
207	H	209	ASN	0	0.009	-0.010	37.979	-0.080	-0.080	0.000	0.000	0.000	0.000
208	H	210	VAL	0	0.017	0.004	37.224	0.219	0.219	0.000	0.000	0.000	0.000
209	H	211	ALA	0	-0.005	-0.002	34.097	-0.190	-0.190	0.000	0.000	0.000	0.000
210	H	212	HIS	0	0.040	0.043	34.214	0.023	0.023	0.000	0.000	0.000	0.000
211	H	213	PRO	0	0.009	-0.010	30.492	-0.218	-0.218	0.000	0.000	0.000	0.000
212	H	214	ALA	0	0.017	0.023	32.796	-0.114	-0.114	0.000	0.000	0.000	0.000
213	H	215	SER	0	-0.020	-0.046	33.804	-0.186	-0.186	0.000	0.000	0.000	0.000
214	H	216	SER	0	-0.034	-0.008	35.990	-0.180	-0.180	0.000	0.000	0.000	0.000
215	H	217	THR	0	-0.027	-0.004	37.157	-0.270	-0.270	0.000	0.000	0.000	0.000
216	H	218	LYS	1	0.978	0.975	36.041	-8.177	-8.177	0.000	0.000	0.000	0.000
217	H	219	VAL	0	-0.023	-0.004	39.636	-0.234	-0.234	0.000	0.000	0.000	0.000
218	H	220	ASP	-1	-0.807	-0.893	41.326	7.735	7.735	0.000	0.000	0.000	0.000
219	H	221	LYS	1	0.881	0.949	43.561	-6.859	-6.859	0.000	0.000	0.000	0.000
220	H	222	LYS	1	0.983	0.997	45.543	-5.994	-5.994	0.000	0.000	0.000	0.000
221	H	223	ILE	0	-0.007	-0.007	45.248	-0.111	-0.111	0.000	0.000	0.000	0.000
222	H	226	VAL	0	-0.026	-0.017	48.851	-0.038	-0.038	0.000	0.000	0.000	0.000
223	H	227	PRO	0	-0.045	-0.040	52.620	0.052	0.052	0.000	0.000	0.000	0.000
224	H	228	ARG	1	0.919	0.952	53.650	-5.807	-5.807	0.000	0.000	0.000	0.000
225	H	229	ASP	-1	-0.916	-0.934	56.398	5.146	5.146	0.000	0.000	0.000	0.000
226	H	230	CYS	0	-0.016	-0.004	59.912	0.019	0.019	0.000	0.000	0.000	0.000

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