FMO DATABASE

FMODB ID: 4JVKN

Calculation Name: 2IMH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IMH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQD5

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	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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2542085.278749
FMO2-HF: Nuclear repulsion	2456757.59853
FMO2-HF: Total energy	-85327.680219
FMO2-MP2: Total energy	-85577.171583

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:SER)

Summations of interaction energy for fragment #1(A:0: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.
-8.81	-1.122	3.395	-3.952	-7.129	0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.016

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	THR	0	-0.012	-0.016	3.323	2.770	5.528	0.091	-1.429	-1.419	0.005
4	A	3	PHE	0	0.028	0.008	5.470	-0.193	-0.193	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.035	-0.047	9.122	0.300	0.300	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.001	-0.001	11.597	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.028	-0.005	15.371	0.050	0.050	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.032	-0.011	18.055	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.034	0.014	21.619	0.016	0.016	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.780	-0.873	25.177	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	10	PRO	0	-0.023	-0.019	27.575	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.982	-0.975	30.882	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.042	-0.047	29.858	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.017	0.009	30.507	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.067	-0.019	26.474	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.008	0.004	23.431	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.051	-0.008	20.745	0.023	0.023	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.014	0.013	16.743	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.031	-0.011	14.614	0.062	0.062	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.010	-0.001	9.341	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.029	0.017	8.257	0.154	0.154	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.007	0.003	2.719	-1.310	-0.268	0.494	-0.559	-0.978	0.006
23	A	22	GLY	0	0.045	0.031	2.701	-2.820	-1.717	0.844	-0.727	-1.220	0.004
24	A	23	SER	0	-0.028	-0.016	2.641	-3.148	-1.289	1.660	-0.912	-2.608	0.001
25	A	24	LEU	0	0.017	0.025	4.059	-1.345	-1.203	0.010	-0.054	-0.098	0.000
26	A	25	CYS	0	-0.080	-0.050	7.121	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.022	0.033	6.866	-0.296	-0.296	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.029	-0.011	8.202	-0.251	-0.251	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.055	-0.018	11.550	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	29	TRP	0	-0.037	-0.013	7.671	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.006	0.009	7.715	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.040	-0.004	10.751	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.796	0.889	13.214	0.327	0.327	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.037	0.000	17.472	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.782	-0.880	20.924	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.029	0.023	24.645	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.083	-0.027	27.629	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.007	-0.001	24.927	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.041	0.023	24.103	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.065	-0.020	18.579	0.023	0.023	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.029	-0.039	17.195	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.024	0.016	12.240	0.036	0.036	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.075	-0.040	12.252	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	43	GLN	0	0.024	0.003	7.207	0.126	0.126	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.015	0.000	6.217	0.450	0.450	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.029	-0.015	4.786	-0.643	-0.603	-0.001	-0.003	-0.035	0.000
47	A	46	ALA	0	-0.027	-0.014	5.842	0.643	0.643	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.001	0.025	6.676	0.140	0.140	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.042	0.018	9.446	0.240	0.240	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.043	0.005	13.224	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.018	0.011	14.852	0.014	0.014	0.000	0.000	0.000	0.000
52	A	51	TRP	0	0.049	0.020	13.366	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.031	0.015	15.928	0.006	0.006	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.841	-0.904	16.674	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.934	-0.979	19.966	-0.212	-0.212	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.025	-0.014	18.526	0.017	0.017	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.005	0.002	20.047	0.015	0.015	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.031	-0.020	23.024	0.020	0.020	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.045	0.019	23.886	0.015	0.015	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.004	0.000	22.979	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.724	0.843	24.722	0.133	0.133	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.915	-0.939	29.185	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.036	-0.012	30.581	0.005	0.005	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.064	-0.021	27.337	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	HIS	0	0.063	0.032	26.624	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.034	-0.001	23.025	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.957	-0.987	23.016	-0.293	-0.293	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.889	-0.943	23.711	-0.223	-0.223	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.003	0.002	23.620	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.005	-0.010	18.249	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.015	0.016	20.418	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.050	-0.015	22.565	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.007	0.017	18.514	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.034	-0.025	16.739	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.037	-0.036	19.138	0.009	0.009	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.020	0.002	22.253	0.017	0.017	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.783	-0.847	16.669	-0.369	-0.369	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.024	-0.029	19.150	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.016	-0.007	16.049	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.854	0.911	14.348	0.256	0.256	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.003	0.002	13.886	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.007	0.002	9.819	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.806	0.890	9.246	0.347	0.347	0.000	0.000	0.000	0.000
84	A	83	GLN	0	-0.005	-0.010	8.939	-0.303	-0.303	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.036	-0.002	11.273	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.038	0.031	14.002	0.024	0.024	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.021	0.004	16.128	0.019	0.019	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.034	-0.003	19.413	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.759	-0.867	22.144	-0.162	-0.162	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.009	-0.019	25.665	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.066	-0.029	27.877	0.013	0.013	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.012	-0.007	25.344	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASN	0	-0.082	-0.029	25.297	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.014	-0.004	20.960	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	94	ALA	0	-0.005	0.014	20.888	0.007	0.007	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.024	-0.009	15.556	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.011	0.015	14.445	0.044	0.044	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.009	-0.014	11.217	-0.192	-0.192	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.012	0.009	12.393	0.095	0.095	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.013	-0.054	11.756	-0.155	-0.155	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.884	-0.922	11.096	-0.540	-0.540	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.094	-0.039	7.199	-0.397	-0.397	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.019	0.004	4.467	0.523	0.625	-0.001	-0.005	-0.095	0.000
104	A	103	ASP	-1	-0.848	-0.892	6.664	-1.308	-1.308	0.000	0.000	0.000	0.000
105	A	104	ILE	0	0.009	-0.002	8.034	-0.167	-0.167	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.855	0.896	8.956	0.737	0.737	0.000	0.000	0.000	0.000
107	A	106	GLY	0	-0.019	-0.004	10.641	0.143	0.143	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.007	-0.012	12.937	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.011	0.003	15.693	0.042	0.042	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.037	0.032	18.825	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.020	-0.014	19.251	0.016	0.016	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.017	-0.016	24.066	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.019	0.017	24.991	0.005	0.005	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.076	0.021	21.618	0.014	0.014	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.053	-0.011	17.254	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.032	0.035	15.429	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.031	-0.023	12.426	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.057	0.010	8.923	0.047	0.047	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.069	-0.026	4.509	-1.032	-0.955	-0.001	-0.013	-0.062	0.000
120	A	119	MET	0	0.001	0.037	2.722	-0.730	-0.165	0.299	-0.250	-0.614	0.000
121	A	120	LEU	0	-0.021	-0.003	5.484	0.472	0.472	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.022	0.005	8.667	0.105	0.105	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.809	-0.896	10.821	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.002	-0.007	13.632	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.070	-0.058	15.799	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.035	0.033	11.132	0.030	0.030	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.025	0.010	12.149	0.056	0.056	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.014	0.004	15.523	0.058	0.058	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.050	0.023	17.331	0.037	0.037	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.062	-0.014	12.649	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.031	-0.029	17.239	0.029	0.029	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.970	-0.983	20.145	-0.131	-0.131	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.001	-0.002	19.815	0.023	0.023	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.032	-0.025	20.161	0.021	0.021	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.054	-0.038	22.064	0.014	0.014	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.021	0.001	25.108	0.012	0.012	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.070	-0.016	24.686	0.017	0.017	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.879	-0.940	26.633	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.070	-0.029	25.259	0.011	0.011	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.051	0.006	27.200	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.021	0.011	22.557	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.825	-0.935	22.271	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.963	0.973	21.319	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.862	0.960	22.119	0.085	0.085	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.028	-0.008	18.164	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.023	-0.019	17.272	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.016	0.007	17.648	0.013	0.013	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.011	0.009	17.167	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.031	-0.016	11.844	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.024	0.010	13.833	0.013	0.013	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.002	0.003	16.094	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.029	-0.014	12.450	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.923	-0.988	11.380	0.308	0.308	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.038	-0.015	12.610	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.026	0.003	15.077	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	GLY	0	-0.038	-0.001	11.867	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.051	-0.041	8.955	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.827	-0.925	9.616	0.061	0.061	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.020	0.002	9.985	0.094	0.094	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.751	0.837	4.942	0.667	0.667	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.061	0.048	6.052	0.259	0.259	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.022	-0.013	5.504	0.431	0.431	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.022	-0.016	5.908	-0.376	-0.376	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.058	-0.045	6.487	-0.618	-0.618	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.037	0.002	8.254	0.080	0.080	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.033	-0.014	10.777	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	166	MET	0	0.021	0.016	13.393	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.023	-0.002	16.545	0.024	0.024	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.005	-0.006	18.700	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.010	0.002	22.210	0.018	0.018	0.000	0.000	0.000	0.000
171	A	170	HIS	0	0.053	-0.005	25.093	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.037	0.018	28.779	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.821	-0.880	31.839	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.846	0.919	27.505	0.033	0.033	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.016	0.025	28.341	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	175	PRO	0	-0.015	-0.019	23.679	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.016	0.020	22.029	0.017	0.017	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.016	-0.008	18.969	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.037	-0.014	18.282	0.020	0.020	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.852	0.884	13.702	-0.241	-0.241	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.027	0.012	12.675	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.736	-0.854	11.185	0.541	0.541	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.043	-0.001	9.977	0.143	0.143	0.000	0.000	0.000	0.000
184	A	183	HIS	0	-0.034	0.002	11.038	-0.133	-0.133	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.046	-0.014	11.147	0.143	0.143	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.905	-0.966	11.738	0.487	0.487	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.047	0.022	12.920	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.041	0.025	9.471	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.045	0.023	11.373	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.049	0.028	14.146	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.060	-0.034	15.654	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.003	-0.005	14.211	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.845	-0.912	17.029	0.048	0.048	0.000	0.000	0.000	0.000
194	A	193	GLN	0	-0.030	-0.032	19.968	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.046	-0.018	18.297	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	195	TYR	0	0.067	0.017	20.860	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.036	-0.008	22.400	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.868	0.947	23.993	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.015	0.005	24.033	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.053	-0.040	25.388	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.021	-0.015	28.094	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.002	-0.004	31.040	0.005	0.005	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.809	-0.905	33.856	0.060	0.060	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.014	0.016	26.538	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.025	0.015	30.769	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.859	-0.919	31.858	0.023	0.023	0.000	0.000	0.000	0.000
207	A	206	TRP	0	0.006	-0.004	29.402	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.001	-0.003	30.160	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.738	0.834	32.149	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.028	-0.015	34.682	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.014	-0.002	31.559	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.051	-0.017	33.985	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.006	0.006	32.112	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.059	-0.024	31.087	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.053	-0.065	33.736	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.836	-0.903	36.498	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.955	0.970	35.246	0.027	0.027	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.954	-0.983	37.391	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.783	0.907	35.979	0.003	0.003	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.037	-0.018	38.868	0.003	0.003	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.031	-0.021	37.621	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.800	-0.875	40.931	0.014	0.014	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.965	-0.976	43.317	0.011	0.011	0.000	0.000	0.000	0.000
224	A	223	GLY	0	-0.012	-0.009	46.950	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	HIS	0	-0.078	-0.055	47.572	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	HIS	0	0.028	0.020	44.104	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	HIS	0	-0.049	-0.020	45.871	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	HIS	0	-0.007	0.005	39.329	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	HIS	0	0.045	0.008	38.665	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.836	0.929	31.010	-0.061	-0.061	0.000	0.000	0.000	0.000

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