FMO DATABASE

FMODB ID: G5R81

Calculation Name: 1C90-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C90

Chain ID: A

ChEMBL ID:

UniProt ID: P04067

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3446990.394886
FMO2-HF: Nuclear repulsion	3348228.954266
FMO2-HF: Total energy	-98761.440621
FMO2-MP2: Total energy	-99055.954749

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-250.472	-236.011	8.418	-9.01	-13.863	-0.097

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.956

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	8	GLY	0	0.032	0.016	3.653	-2.848	-1.286	-0.030	-0.546	-0.986	0.003
4	A	9	PRO	0	-0.043	-0.023	4.338	-5.618	-5.482	-0.001	-0.029	-0.106	0.000
5	A	10	THR	0	0.020	0.036	4.004	-12.509	-12.351	-0.001	-0.046	-0.110	0.000
6	A	11	SER	0	0.007	-0.011	4.058	8.420	8.510	-0.001	-0.006	-0.082	0.000
7	A	12	VAL	0	-0.015	-0.013	6.414	-0.431	-0.431	0.000	0.000	0.000	0.000
8	A	13	ALA	0	-0.014	-0.017	9.481	1.057	1.057	0.000	0.000	0.000	0.000
9	A	14	TYR	0	-0.004	-0.002	11.591	0.460	0.460	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.021	-0.027	14.815	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.772	-0.866	17.421	-13.140	-13.140	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.014	-0.006	20.203	0.343	0.343	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.006	0.006	22.326	0.594	0.594	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.086	-0.048	23.864	0.204	0.204	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.009	-0.005	19.649	0.233	0.233	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.022	0.015	19.819	-0.370	-0.370	0.000	0.000	0.000	0.000
17	A	22	MET	0	0.055	0.023	15.066	-0.327	-0.327	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.019	0.003	14.927	-1.522	-1.522	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.029	-0.019	14.581	-0.656	-0.656	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.040	0.025	9.749	-0.874	-0.874	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.037	0.026	9.697	-3.162	-3.162	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.830	0.922	10.394	18.433	18.433	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.057	0.051	8.788	2.223	2.223	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.017	0.013	6.101	-3.158	-3.158	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.027	-0.015	2.135	1.246	1.633	2.400	-0.656	-2.131	-0.008
26	A	31	ALA	0	-0.026	-0.011	6.288	2.051	2.051	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.947	-0.965	4.923	-25.612	-25.612	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.000	-0.002	3.639	-6.226	-5.631	0.003	-0.219	-0.378	-0.001
29	A	34	GLY	0	-0.001	-0.010	4.832	1.043	1.104	-0.001	-0.007	-0.051	0.000
30	A	35	GLY	0	-0.023	-0.011	2.210	-0.672	-0.103	1.886	-1.258	-1.196	0.003
31	A	36	ASN	0	0.030	0.013	3.070	7.316	7.703	0.192	0.500	-1.079	-0.005
32	A	37	ALA	0	0.002	0.001	2.531	-23.823	-21.884	1.425	-1.548	-1.816	-0.021
33	A	38	PHE	0	-0.034	-0.018	3.932	-4.580	-4.368	-0.001	-0.075	-0.136	0.000
34	A	39	ASP	-1	-0.784	-0.893	2.555	-103.124	-97.423	0.532	-3.397	-2.836	-0.043
35	A	40	VAL	0	-0.023	-0.009	5.278	5.921	5.952	-0.001	0.000	-0.030	0.000
36	A	41	ALA	0	-0.001	0.003	8.979	-0.167	-0.167	0.000	0.000	0.000	0.000
37	A	42	VAL	0	-0.001	0.002	11.871	0.947	0.947	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.023	-0.036	15.216	0.536	0.536	0.000	0.000	0.000	0.000
39	A	44	PHE	0	-0.012	0.006	18.630	0.332	0.332	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.075	0.006	20.786	0.119	0.119	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.097	-0.021	23.269	0.588	0.588	0.000	0.000	0.000	0.000
42	A	47	ASN	0	-0.010	-0.008	25.968	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.018	0.010	28.928	0.085	0.085	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.018	0.025	31.294	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	50	TYR	0	0.005	-0.020	34.723	0.015	0.015	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.858	-0.914	38.232	-7.415	-7.415	0.000	0.000	0.000	0.000
47	A	52	THR	0	0.054	0.000	41.354	0.048	0.048	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.002	0.022	44.068	0.124	0.124	0.000	0.000	0.000	0.000
49	A	54	THR	0	-0.009	-0.004	43.342	0.079	0.079	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.802	0.899	43.291	6.980	6.980	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.050	-0.013	40.023	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.049	0.017	34.969	0.026	0.026	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.026	-0.004	34.744	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.017	0.009	27.244	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.070	-0.038	30.396	0.316	0.316	0.000	0.000	0.000	0.000
56	A	61	PHE	0	0.032	0.013	26.392	-0.423	-0.423	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.074	0.051	27.540	0.246	0.246	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.854	-0.965	29.306	-9.673	-9.673	0.000	0.000	0.000	0.000
59	A	64	ASN	0	-0.082	-0.035	26.592	0.095	0.095	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.013	-0.007	24.086	-0.405	-0.405	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.044	-0.041	25.266	-0.240	-0.240	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.967	1.005	26.823	10.775	10.775	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.027	0.001	20.809	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.002	-0.004	22.507	-0.407	-0.407	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.885	-0.937	24.413	-10.867	-10.867	0.000	0.000	0.000	0.000
66	A	71	ASN	0	-0.113	-0.056	25.001	0.229	0.229	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.061	0.037	21.595	-0.496	-0.496	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.004	-0.004	20.739	-0.837	-0.837	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.011	-0.011	21.024	-0.515	-0.515	0.000	0.000	0.000	0.000
70	A	75	GLN	0	-0.020	-0.019	19.607	-0.989	-0.989	0.000	0.000	0.000	0.000
71	A	76	ILE	0	-0.014	-0.008	16.824	-0.784	-0.784	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.851	0.923	16.006	14.497	14.497	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.007	-0.010	15.616	-0.892	-0.892	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.024	0.032	11.955	-1.009	-1.009	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.027	-0.012	11.313	-1.336	-1.336	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.102	-0.051	12.197	0.091	0.091	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.026	-0.009	7.944	2.945	2.945	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.019	0.001	7.630	-3.112	-3.112	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.103	-0.037	7.197	-2.839	-2.839	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.950	0.974	9.005	29.189	29.189	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.017	-0.012	11.149	-0.427	-0.427	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.001	0.006	13.461	1.055	1.055	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.019	0.002	16.228	0.092	0.092	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.021	-0.031	19.118	0.403	0.403	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.033	-0.017	20.742	0.645	0.645	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.013	0.004	24.459	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.017	-0.005	26.522	0.398	0.398	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.036	-0.048	29.894	-0.192	-0.192	0.000	0.000	0.000	0.000
89	A	94	HIS	1	0.836	0.881	32.230	9.888	9.888	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.027	0.015	35.513	0.372	0.372	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.006	0.023	37.002	0.237	0.237	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.031	-0.010	35.761	0.012	0.012	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.061	0.003	32.205	-0.224	-0.224	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.019	0.005	26.109	0.268	0.268	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.027	0.036	30.802	0.081	0.081	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.024	-0.026	33.140	0.042	0.042	0.000	0.000	0.000	0.000
97	A	102	PHE	0	0.017	0.014	31.931	0.329	0.329	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.009	-0.007	36.884	0.031	0.031	0.000	0.000	0.000	0.000
99	A	104	SER	0	0.010	0.003	39.157	0.131	0.131	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.080	0.034	36.095	-0.372	-0.372	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.013	-0.009	36.676	-0.180	-0.180	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.000	-0.007	37.473	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.032	0.018	33.234	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	109	SER	0	0.034	0.006	32.708	-0.364	-0.364	0.000	0.000	0.000	0.000
105	A	110	ALA	0	-0.078	-0.045	33.218	-0.169	-0.169	0.000	0.000	0.000	0.000
106	A	111	PHE	0	0.045	0.022	28.500	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.032	0.001	28.831	-0.313	-0.313	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.914	0.977	28.571	8.982	8.982	0.000	0.000	0.000	0.000
109	A	114	GLN	0	0.035	0.023	30.138	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.014	0.002	24.894	-0.206	-0.206	0.000	0.000	0.000	0.000
111	A	116	SER	0	0.039	0.005	25.169	-0.352	-0.352	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.899	-0.941	26.039	-10.544	-10.544	0.000	0.000	0.000	0.000
113	A	118	ALA	0	-0.050	-0.028	25.596	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.011	-0.002	20.732	-0.276	-0.276	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.007	0.005	22.707	-0.404	-0.404	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.888	0.960	24.999	10.544	10.544	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.024	0.003	23.277	0.349	0.349	0.000	0.000	0.000	0.000
118	A	123	GLY	0	-0.002	0.029	21.435	-0.516	-0.516	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.042	-0.002	18.391	-0.849	-0.849	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.810	-0.917	14.384	-21.023	-21.023	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.036	0.009	16.660	-0.198	-0.198	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.052	-0.021	18.322	0.186	0.186	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.735	-0.825	17.490	-17.499	-17.499	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.017	-0.011	19.531	0.823	0.823	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.757	-0.890	21.924	-14.282	-14.282	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.830	-0.908	23.589	-10.252	-10.252	0.000	0.000	0.000	0.000
127	A	132	GLN	0	-0.004	-0.016	24.612	0.646	0.646	0.000	0.000	0.000	0.000
128	A	133	TYR	0	0.028	0.003	27.282	0.244	0.244	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.061	0.056	31.508	0.219	0.219	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.884	-0.906	33.256	-8.600	-8.600	0.000	0.000	0.000	0.000
131	A	136	TYR	0	0.003	-0.024	31.424	0.319	0.319	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.021	37.815	0.099	0.099	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.031	-0.014	38.902	0.396	0.396	0.000	0.000	0.000	0.000
134	A	139	ASN	0	-0.076	-0.032	40.626	0.153	0.153	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.005	0.003	43.822	0.062	0.062	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.054	-0.038	39.869	0.028	0.028	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.012	0.006	41.437	0.106	0.106	0.000	0.000	0.000	0.000
138	A	143	GLN	0	0.010	-0.018	39.381	-0.392	-0.392	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.027	-0.015	34.848	0.020	0.020	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.019	-0.005	36.501	0.007	0.007	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.855	-0.943	35.750	-8.711	-8.711	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.019	-0.006	35.260	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	148	SER	0	-0.098	-0.039	33.199	-0.147	-0.147	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.064	0.023	25.080	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.041	0.042	29.759	-0.312	-0.312	0.000	0.000	0.000	0.000
146	A	151	HIS	0	-0.008	-0.014	30.979	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.016	-0.005	28.285	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.044	0.025	24.850	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.055	-0.040	27.161	-0.277	-0.277	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.030	-0.014	29.268	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.007	-0.005	23.402	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.798	0.880	19.436	14.980	14.980	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.053	-0.022	25.704	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.019	-0.016	27.999	-0.276	-0.276	0.000	0.000	0.000	0.000
155	A	160	MET	0	-0.009	0.017	21.132	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.000	-0.007	23.128	-0.548	-0.548	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.919	-0.961	19.961	-15.375	-15.375	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.855	0.945	18.185	15.399	15.399	0.000	0.000	0.000	0.000
159	A	164	ILE	0	0.011	0.008	12.570	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.025	0.003	16.843	0.678	0.678	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.028	-0.027	15.790	-0.573	-0.573	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.021	-0.022	17.870	0.916	0.916	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.020	0.007	17.237	-0.977	-0.977	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.013	-0.014	20.385	1.152	1.152	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.018	-0.009	22.407	0.325	0.325	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.030	0.028	25.540	0.068	0.068	0.000	0.000	0.000	0.000
167	A	172	PRO	0	-0.062	-0.059	28.875	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.046	0.023	28.049	0.145	0.145	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.037	0.036	25.376	0.034	0.034	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.048	-0.012	26.804	0.003	0.003	0.000	0.000	0.000	0.000
171	A	176	ARG	1	0.827	0.911	29.603	9.843	9.843	0.000	0.000	0.000	0.000
172	A	177	LEU	0	0.057	0.027	25.532	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.023	0.020	29.378	-0.126	-0.126	0.000	0.000	0.000	0.000
174	A	179	TYR	0	0.000	-0.006	32.552	0.284	0.284	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.027	0.004	35.512	-0.123	-0.123	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.001	-0.012	36.713	0.192	0.192	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.089	-0.049	30.892	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.752	-0.834	28.213	-11.234	-11.234	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.078	-0.055	26.993	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.007	-0.050	24.294	-0.571	-0.571	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.934	-0.963	22.523	-13.017	-13.017	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.905	0.977	22.601	11.177	11.177	0.000	0.000	0.000	0.000
183	A	188	PHE	0	-0.032	-0.006	19.547	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.817	-0.897	15.023	-18.294	-18.294	0.000	0.000	0.000	0.000
185	A	190	TYR	0	-0.014	-0.023	10.207	-1.368	-1.368	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.028	0.012	15.568	1.329	1.329	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.034	-0.035	12.226	-1.897	-1.897	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.003	-0.010	17.085	1.771	1.771	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.012	0.013	18.262	-0.739	-0.739	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.038	-0.011	20.806	0.293	0.293	0.000	0.000	0.000	0.000
191	A	196	TYR	0	0.092	0.059	17.466	-0.690	-0.690	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.067	-0.038	18.527	0.777	0.777	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.076	-0.053	19.758	0.683	0.683	0.000	0.000	0.000	0.000
194	A	199	TRP	0	0.014	0.003	14.912	-0.915	-0.915	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.016	-0.038	19.444	0.610	0.610	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.010	0.005	19.459	-0.682	-0.682	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.007	0.005	18.060	0.831	0.831	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.004	-0.003	21.216	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.009	0.011	20.811	0.369	0.369	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.017	0.010	22.248	-0.452	-0.452	0.000	0.000	0.000	0.000
201	A	206	LEU	0	0.001	0.007	17.906	0.113	0.113	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.006	-0.002	17.026	0.087	0.087	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.953	0.961	15.335	16.235	16.235	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.010	0.001	12.264	-1.205	-1.205	0.000	0.000	0.000	0.000
205	A	210	GLN	0	-0.009	-0.009	11.749	-1.421	-1.421	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.017	0.018	14.000	0.820	0.820	0.000	0.000	0.000	0.000
207	A	212	SER	0	0.019	0.014	12.755	-2.103	-2.103	0.000	0.000	0.000	0.000
208	A	213	PRO	0	-0.001	-0.007	14.117	0.922	0.922	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	0.029	13.671	1.208	1.208	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.064	0.044	14.835	-1.041	-1.041	0.000	0.000	0.000	0.000
211	A	216	VAL	0	-0.048	-0.002	13.177	1.346	1.346	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.872	-0.944	15.593	-15.315	-15.315	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.011	-0.020	11.948	0.501	0.501	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.017	-0.007	15.976	0.716	0.716	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.946	0.970	19.114	13.394	13.394	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.036	0.000	17.638	0.599	0.599	0.000	0.000	0.000	0.000
217	A	222	SER	0	0.018	0.017	18.924	-0.422	-0.422	0.000	0.000	0.000	0.000
218	A	223	ARG	1	1.008	0.969	16.755	16.068	16.068	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.045	-0.008	16.924	-0.870	-0.870	0.000	0.000	0.000	0.000
220	A	225	THR	0	0.038	0.014	18.621	-0.081	-0.081	0.000	0.000	0.000	0.000
221	A	226	VAL	0	-0.009	0.005	12.884	-0.275	-0.275	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.021	0.009	13.563	-1.049	-1.049	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.922	-0.971	14.581	-16.580	-16.580	0.000	0.000	0.000	0.000
224	A	229	LEU	0	0.006	0.004	15.006	-0.164	-0.164	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.023	0.020	10.371	-0.705	-0.705	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.951	0.975	11.514	16.863	16.863	0.000	0.000	0.000	0.000
227	A	232	ARG	1	0.966	1.002	13.903	15.331	15.331	0.000	0.000	0.000	0.000
228	A	233	THR	0	-0.036	-0.057	10.373	0.711	0.711	0.000	0.000	0.000	0.000
229	A	234	VAL	0	-0.008	0.009	9.132	-0.426	-0.426	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.943	-0.954	11.787	-17.733	-17.733	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-1.006	-1.001	15.540	-14.769	-14.769	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.037	-0.020	13.632	0.894	0.894	0.000	0.000	0.000	0.000
233	A	238	TYR	0	-0.073	-0.052	12.967	0.866	0.866	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.028	0.008	9.462	-1.729	-1.729	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.047	-0.011	8.490	-3.715	-3.715	0.000	0.000	0.000	0.000
236	A	241	TYR	0	0.006	-0.009	8.111	2.254	2.254	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.021	0.005	9.402	-2.755	-2.755	0.000	0.000	0.000	0.000
238	A	243	THR	0	0.030	0.011	10.419	1.561	1.561	0.000	0.000	0.000	0.000
239	A	244	TYR	0	-0.034	-0.057	12.532	-0.136	-0.136	0.000	0.000	0.000	0.000
240	A	245	ASN	0	0.016	0.022	15.707	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.024	0.015	11.813	0.410	0.410	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.840	-0.923	15.592	-15.468	-15.468	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.045	-0.036	16.985	-0.955	-0.955	0.000	0.000	0.000	0.000
244	A	249	GLY	0	-0.042	-0.008	19.333	0.301	0.301	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.933	-0.977	17.533	-18.165	-18.165	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.903	0.937	14.292	16.806	16.806	0.000	0.000	0.000	0.000
247	A	252	THR	0	0.055	0.035	12.804	-1.850	-1.850	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.000	0.009	12.885	-1.331	-1.331	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.895	-0.963	14.383	-17.990	-17.990	0.000	0.000	0.000	0.000
250	A	255	VAL	0	0.017	0.012	8.330	-0.689	-0.689	0.000	0.000	0.000	0.000
251	A	256	SER	0	-0.019	-0.033	9.470	-2.317	-2.317	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.073	-0.029	10.947	-0.276	-0.276	0.000	0.000	0.000	0.000
253	A	258	PHE	0	0.060	0.027	5.675	1.472	1.472	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.017	-0.010	5.174	-1.211	-1.211	0.000	0.000	0.000	0.000
255	A	260	ARG	1	0.880	0.943	7.283	20.040	20.040	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.918	-0.970	10.294	-21.517	-21.517	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.073	-0.034	5.881	0.541	0.541	0.000	0.000	0.000	0.000
258	A	263	TYR	0	-0.087	-0.072	2.737	-13.844	-11.211	2.016	-1.723	-2.926	-0.025
259	A	264	GLY	0	0.024	0.037	5.631	1.907	1.907	0.000	0.000	0.000	0.000
260	A	265	SER	0	-0.007	-0.007	5.832	2.220	2.220	0.000	0.000	0.000	0.000
261	A	266	GLU	-1	-0.842	-0.906	7.833	-23.273	-23.273	0.000	0.000	0.000	0.000
262	A	267	ALA	0	0.011	0.001	8.599	-3.177	-3.177	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.023	-0.011	9.593	3.484	3.484	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.905	0.945	10.800	16.922	16.922	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.050	-0.016	13.195	1.601	1.601	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)