FMO DATABASE

FMODB ID: Z6QZN

Calculation Name: 3D7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q92AH8

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	OptAll
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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2104365.079699
FMO2-HF: Nuclear repulsion	2029769.420767
FMO2-HF: Total energy	-74595.658932
FMO2-MP2: Total energy	-74813.158724

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-3.173	0.44	0.036	-1.697	-1.949	-0.001

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.023

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	0	ALA	0	0.016	0.024	3.869	-1.875	0.948	-0.026	-1.441	-1.355	-0.002
4	A	1	MET	0	0.002	0.005	5.527	-0.823	-0.823	0.000	0.000	0.000	0.000
5	A	2	LYS	1	0.852	0.919	3.004	-0.424	0.316	0.063	-0.256	-0.546	0.001
6	A	3	ILE	0	-0.020	-0.026	8.069	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.044	0.032	11.693	0.100	0.100	0.000	0.000	0.000	0.000
8	A	5	LEU	0	-0.048	-0.026	13.471	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.038	0.008	16.889	0.039	0.039	0.000	0.000	0.000	0.000
10	A	7	GLY	0	0.027	-0.011	19.693	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.043	-0.016	18.926	0.000	0.000	0.000	0.000	0.000	0.000
12	A	9	SER	0	-0.001	0.007	21.034	0.003	0.003	0.000	0.000	0.000	0.000
13	A	10	GLY	0	0.025	0.022	23.950	0.000	0.000	0.000	0.000	0.000	0.000
14	A	11	THR	0	-0.010	-0.015	25.836	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.040	0.018	25.692	0.001	0.001	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.062	0.018	22.788	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	14	SER	0	0.031	0.024	21.629	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.015	-0.004	22.587	0.006	0.006	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.031	-0.030	19.454	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.848	0.901	16.649	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.864	-0.912	18.219	0.053	0.053	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.837	0.892	19.989	0.026	0.026	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.013	-0.006	15.474	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.793	-0.878	14.284	0.159	0.159	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.739	0.857	14.393	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.789	0.889	13.419	0.103	0.103	0.000	0.000	0.000	0.000
27	A	24	ALA	0	0.006	0.009	10.276	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.807	-0.882	5.193	0.719	0.769	-0.001	0.000	-0.048	0.000
29	A	26	VAL	0	-0.045	-0.030	9.167	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	27	ILE	0	0.031	0.037	8.269	0.060	0.060	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.044	-0.060	12.416	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.039	0.014	16.236	0.024	0.024	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.042	0.009	18.662	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.817	0.899	22.441	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	32	HIS	0	0.011	0.005	25.478	0.006	0.006	0.000	0.000	0.000	0.000
36	A	33	SER	0	-0.042	-0.033	23.023	0.005	0.005	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.005	0.012	19.225	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.832	-0.868	14.063	0.298	0.298	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.008	0.007	14.885	0.022	0.022	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.032	-0.023	17.693	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.009	-0.015	20.331	0.000	0.000	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.819	-0.879	22.339	0.029	0.029	0.000	0.000	0.000	0.000
43	A	40	ILE	0	0.021	-0.004	23.223	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.042	-0.026	25.520	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	42	ASN	0	-0.010	-0.002	27.049	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.078	0.022	25.001	0.005	0.005	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.826	-0.894	23.842	0.058	0.058	0.000	0.000	0.000	0.000
48	A	45	SER	0	0.003	0.009	22.873	0.013	0.013	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.021	-0.007	20.145	0.012	0.012	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.932	0.971	19.166	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.880	0.921	18.345	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	49	MET	0	0.003	0.029	16.386	0.027	0.027	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.026	-0.052	14.109	0.019	0.019	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.976	-0.979	13.445	0.177	0.177	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.058	-0.031	13.792	0.045	0.045	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.043	-0.013	10.553	0.088	0.088	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.013	0.020	8.955	0.135	0.135	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.824	0.902	7.591	0.168	0.168	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.015	-0.002	6.698	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.788	-0.878	7.322	-2.174	-2.174	0.000	0.000	0.000	0.000
61	A	58	ALA	0	-0.025	-0.011	9.931	0.149	0.149	0.000	0.000	0.000	0.000
62	A	59	ILE	0	0.000	0.018	12.761	0.032	0.032	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.024	-0.017	15.479	0.007	0.007	0.000	0.000	0.000	0.000
64	A	61	SER	0	0.017	0.012	18.415	0.031	0.031	0.000	0.000	0.000	0.000
65	A	62	ALA	0	-0.034	0.006	21.711	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	63	THR	0	-0.026	-0.026	23.541	0.015	0.015	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.040	0.012	25.800	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	65	SER	0	-0.071	-0.042	28.622	0.002	0.002	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.044	-0.019	32.285	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.037	-0.025	35.704	0.003	0.003	0.000	0.000	0.000	0.000
71	A	68	PHE	0	-0.003	0.011	37.413	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	SER	0	0.036	0.003	41.565	0.003	0.003	0.000	0.000	0.000	0.000
73	A	70	PRO	0	0.014	0.022	45.045	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	71	LEU	0	0.046	0.019	46.765	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.015	-0.017	48.543	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.880	-0.934	48.690	0.004	0.004	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.080	-0.028	42.420	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.005	-0.026	46.417	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.031	-0.001	44.125	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.828	-0.900	42.289	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.879	0.940	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	79	ASN	0	0.052	0.042	40.324	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	ALA	0	0.007	0.004	38.292	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.021	0.023	36.001	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	THR	0	0.027	0.008	34.612	0.001	0.001	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.030	-0.010	33.581	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	84	SER	0	-0.042	-0.032	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	85	SER	0	0.001	0.015	29.742	0.000	0.000	0.000	0.000	0.000	0.000
89	A	86	LYS	1	0.784	0.894	29.005	0.022	0.022	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.022	0.024	29.666	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.043	0.016	28.959	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.051	0.036	26.938	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	90	GLN	0	-0.021	-0.018	24.369	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	91	ILE	0	0.017	0.014	24.021	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	92	ASN	0	-0.027	-0.031	24.531	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	93	LEU	0	-0.002	0.001	19.715	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	94	VAL	0	0.005	0.026	19.612	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.015	-0.019	20.414	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.065	-0.030	20.703	0.003	0.003	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.039	0.022	16.696	0.016	0.016	0.000	0.000	0.000	0.000
101	A	98	ILE	0	0.001	-0.004	15.719	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.929	-0.959	15.379	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	100	SER	0	-0.016	-0.006	12.352	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.006	0.029	11.207	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	102	ASN	0	-0.005	-0.023	5.991	0.382	0.382	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.840	-0.942	10.249	-0.423	-0.423	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.784	0.901	12.274	0.416	0.416	0.000	0.000	0.000	0.000
108	A	105	GLY	0	0.053	0.042	12.845	0.023	0.023	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.036	-0.028	13.553	0.079	0.079	0.000	0.000	0.000	0.000
110	A	107	PHE	0	0.099	0.039	15.996	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	THR	0	-0.082	-0.033	18.520	0.002	0.002	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.033	0.027	20.975	0.012	0.012	0.000	0.000	0.000	0.000
113	A	110	THR	0	0.010	-0.013	23.888	0.001	0.001	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.025	-0.011	26.916	0.004	0.004	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.035	0.011	30.503	0.007	0.007	0.000	0.000	0.000	0.000
116	A	113	ILE	0	0.046	0.020	33.322	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.001	0.015	36.341	0.001	0.001	0.000	0.000	0.000	0.000
118	A	115	MET	0	-0.082	-0.038	33.282	0.001	0.001	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.894	-0.906	37.369	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.885	-0.938	40.293	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	118	PRO	0	-0.058	-0.018	41.876	0.002	0.002	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.048	0.024	41.117	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.028	-0.003	44.626	0.000	0.000	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.020	-0.016	44.466	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.072	0.041	41.106	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	ALA	0	-0.002	-0.002	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.036	0.016	39.373	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.026	0.001	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	126	ALA	0	0.009	0.018	35.965	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	127	MET	0	-0.013	0.000	37.171	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.010	-0.010	33.006	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	129	ASN	0	-0.015	-0.006	32.380	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.092	0.046	32.722	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	131	ALA	0	-0.022	-0.009	33.690	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	132	VAL	0	0.000	-0.003	27.405	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	133	THR	0	-0.009	-0.022	28.943	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.028	-0.011	30.536	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	135	PHE	0	0.014	0.002	24.778	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	136	ALA	0	0.010	0.006	26.081	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.851	0.916	26.810	0.088	0.088	0.000	0.000	0.000	0.000
141	A	138	SER	0	0.006	0.014	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.049	0.011	24.884	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	140	ALA	0	-0.024	-0.003	24.187	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.072	-0.025	25.086	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	142	GLU	-1	-0.950	-0.975	25.902	-0.103	-0.103	0.000	0.000	0.000	0.000
146	A	143	MET	0	-0.067	-0.010	20.418	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	144	PRO	0	0.043	0.031	18.805	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	145	ARG	1	0.830	0.883	12.884	0.441	0.441	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.006	0.009	16.857	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.046	-0.008	14.910	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.811	0.909	16.433	0.371	0.371	0.000	0.000	0.000	0.000
152	A	149	ILE	0	0.015	0.004	19.157	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	150	ASN	0	-0.032	0.001	21.749	0.018	0.018	0.000	0.000	0.000	0.000
154	A	151	THR	0	0.019	0.014	23.822	0.002	0.002	0.000	0.000	0.000	0.000
155	A	152	VAL	0	-0.003	0.006	24.728	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	153	SER	0	0.021	0.009	27.474	0.008	0.008	0.000	0.000	0.000	0.000
157	A	154	PRO	0	0.000	-0.001	29.698	0.000	0.000	0.000	0.000	0.000	0.000
158	A	155	ASN	0	0.084	0.038	32.329	0.001	0.001	0.000	0.000	0.000	0.000
159	A	156	VAL	0	-0.003	0.006	34.588	0.001	0.001	0.000	0.000	0.000	0.000
160	A	157	LEU	0	-0.016	-0.022	30.597	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.822	-0.927	34.779	0.003	0.003	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.808	-0.902	31.259	0.011	0.011	0.000	0.000	0.000	0.000
163	A	160	SER	0	-0.131	-0.093	34.399	0.004	0.004	0.000	0.000	0.000	0.000
164	A	161	TRP	0	0.091	0.059	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.872	-0.933	39.811	0.014	0.014	0.000	0.000	0.000	0.000
166	A	163	LYS	1	0.812	0.909	35.747	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.056	-0.041	36.722	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.881	-0.928	41.284	0.002	0.002	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.037	0.011	44.005	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	167	PHE	0	-0.094	-0.041	42.627	0.000	0.000	0.000	0.000	0.000	0.000
171	A	168	PHE	0	-0.067	-0.047	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.880	-0.932	44.149	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	170	GLY	0	-0.019	-0.012	47.533	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	171	PHE	0	-0.032	-0.013	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.019	-0.007	40.803	0.002	0.002	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.024	-0.001	37.786	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	174	VAL	0	-0.051	-0.029	33.215	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	175	PRO	0	0.037	0.038	31.654	0.002	0.002	0.000	0.000	0.000	0.000
179	A	176	ALA	0	0.037	-0.004	28.159	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	177	ALA	0	0.020	0.001	27.015	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	178	LYS	1	0.860	0.948	27.571	0.020	0.020	0.000	0.000	0.000	0.000
182	A	179	VAL	0	0.038	0.008	27.339	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	180	ALA	0	0.026	0.016	23.278	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.930	0.968	23.098	0.012	0.012	0.000	0.000	0.000	0.000
185	A	182	ALA	0	-0.003	0.015	24.390	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	183	PHE	0	0.047	0.004	20.886	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.777	-0.845	19.515	-0.079	-0.079	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.852	0.922	20.036	0.092	0.092	0.000	0.000	0.000	0.000
189	A	186	SER	0	-0.038	-0.023	20.838	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	187	VAL	0	0.031	0.025	14.778	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	188	PHE	0	0.003	-0.019	13.893	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	189	GLY	0	-0.011	0.017	18.025	0.008	0.008	0.000	0.000	0.000	0.000
193	A	190	ALA	0	0.012	-0.012	19.696	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	191	GLN	0	-0.038	-0.024	21.420	0.000	0.000	0.000	0.000	0.000	0.000
195	A	192	THR	0	0.047	0.019	22.203	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	193	GLY	0	0.061	0.030	23.950	0.011	0.011	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.882	-0.931	26.146	-0.096	-0.096	0.000	0.000	0.000	0.000
198	A	195	SER	0	-0.006	-0.017	27.330	0.001	0.001	0.000	0.000	0.000	0.000
199	A	196	TYR	0	-0.034	-0.028	24.119	0.002	0.002	0.000	0.000	0.000	0.000
200	A	197	GLN	0	-0.016	-0.005	29.374	0.003	0.003	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.068	-0.038	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	199	TYR	0	0.029	-0.012	32.810	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)