FMO DATABASE

FMODB ID: NN8ZQ

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:

Apendix: None

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3446817.12333
FMO2-HF: Nuclear repulsion	3348053.221413
FMO2-HF: Total energy	-98763.901916
FMO2-MP2: Total energy	-99058.077544

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.
-286.977	-285.78	36.172	-17.223	-20.142	-0.18

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 : 0.803 / q_NPA : 0.877

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	0.041	0.025	3.844	2.176	3.507	-0.017	-0.518	-0.796	0.002
4	A	9	PRO	0	-0.035	-0.008	4.928	-4.139	-4.032	-0.001	-0.007	-0.099	0.000
5	A	10	THR	0	-0.003	0.013	4.186	-12.553	-12.375	-0.001	-0.056	-0.120	0.000
6	A	11	SER	0	-0.007	-0.015	2.852	10.333	11.000	0.061	-0.266	-0.462	-0.001
7	A	12	VAL	0	-0.015	-0.010	5.259	-1.108	-1.081	-0.001	0.000	-0.027	0.000
8	A	13	ALA	0	0.002	-0.004	8.665	2.302	2.302	0.000	0.000	0.000	0.000
9	A	14	TYR	0	-0.007	-0.035	10.495	0.556	0.556	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.034	-0.032	13.574	0.058	0.058	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.721	-0.835	16.196	-13.902	-13.902	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.042	-0.011	18.872	0.348	0.348	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.047	-0.030	21.084	0.977	0.977	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.073	-0.039	22.609	0.487	0.487	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.014	0.012	18.235	0.071	0.071	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.005	-0.009	18.411	-0.438	-0.438	0.000	0.000	0.000	0.000
17	A	22	MET	0	0.069	0.036	13.971	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.003	0.004	13.519	-1.823	-1.823	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.034	-0.027	13.135	-0.925	-0.925	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.019	0.005	8.252	-0.971	-0.971	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.062	0.032	8.245	-3.975	-3.975	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.855	0.948	9.905	18.959	18.959	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.039	0.033	8.021	2.620	2.620	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.013	0.007	6.104	-3.943	-3.943	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.014	-0.004	2.131	0.953	1.895	1.913	-0.636	-2.218	-0.006
26	A	31	ALA	0	-0.043	-0.032	6.343	2.311	2.311	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.889	-0.935	5.059	-22.772	-22.772	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.010	-0.016	3.501	-5.661	-5.176	0.006	-0.169	-0.322	-0.001
29	A	34	GLY	0	-0.032	-0.009	4.500	0.260	0.321	-0.001	-0.004	-0.056	0.000
30	A	35	GLY	0	-0.008	0.001	2.447	-0.028	0.555	0.673	-0.528	-0.728	0.001
31	A	36	ASN	0	0.005	-0.012	3.447	5.212	6.058	0.054	-0.094	-0.807	-0.002
32	A	37	ALA	0	-0.009	-0.017	2.092	-32.035	-31.853	5.939	-2.658	-3.463	-0.042
33	A	38	PHE	0	-0.002	-0.008	3.565	-0.512	-0.109	0.008	-0.104	-0.306	-0.001
34	A	39	ASP	-1	-0.765	-0.842	1.674	-137.455	-144.143	21.684	-9.282	-5.713	-0.098
35	A	40	VAL	0	-0.016	-0.009	4.316	8.368	8.489	-0.001	-0.052	-0.067	0.000
36	A	41	ALA	0	-0.002	0.008	8.054	-0.382	-0.382	0.000	0.000	0.000	0.000
37	A	42	VAL	0	-0.021	-0.011	11.036	1.486	1.486	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.019	-0.013	14.315	0.604	0.604	0.000	0.000	0.000	0.000
39	A	44	PHE	0	0.022	0.013	17.661	0.339	0.339	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.047	0.004	19.802	0.197	0.197	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.052	-0.017	22.459	0.637	0.637	0.000	0.000	0.000	0.000
42	A	47	ASN	0	-0.050	-0.020	24.928	0.176	0.176	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.015	0.006	28.086	0.148	0.148	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.042	0.015	30.530	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.012	-0.027	34.006	0.024	0.024	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.777	-0.836	37.522	-7.460	-7.460	0.000	0.000	0.000	0.000
47	A	52	THR	0	0.011	-0.007	40.673	0.098	0.098	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.010	0.003	43.480	0.191	0.191	0.000	0.000	0.000	0.000
49	A	54	THR	0	-0.063	-0.060	42.726	0.104	0.104	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.812	0.907	42.708	7.012	7.012	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.031	-0.018	39.153	-0.151	-0.151	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.017	0.001	34.564	0.007	0.007	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.036	-0.009	33.690	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.016	0.010	26.241	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.067	-0.028	29.498	0.336	0.336	0.000	0.000	0.000	0.000
56	A	61	PHE	0	0.048	0.010	25.444	-0.478	-0.478	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.052	0.030	26.624	0.290	0.290	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.790	-0.887	28.301	-10.240	-10.240	0.000	0.000	0.000	0.000
59	A	64	ASN	0	0.025	0.024	25.333	0.060	0.060	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.021	0.016	23.191	-0.438	-0.438	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.011	-0.031	24.377	-0.520	-0.520	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.793	0.882	25.820	10.937	10.937	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.001	-0.015	20.771	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.011	0.011	21.467	-0.539	-0.539	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.787	-0.891	23.531	-11.290	-11.290	0.000	0.000	0.000	0.000
66	A	71	ASN	0	-0.116	-0.054	23.829	0.216	0.216	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.084	0.044	20.643	-0.581	-0.581	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.021	-0.018	19.944	-0.870	-0.870	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.010	0.000	20.916	-0.460	-0.460	0.000	0.000	0.000	0.000
70	A	75	GLN	0	-0.002	-0.007	18.573	-1.001	-1.001	0.000	0.000	0.000	0.000
71	A	76	ILE	0	-0.012	0.005	15.978	-0.983	-0.983	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.835	0.907	15.210	14.881	14.881	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.011	0.003	15.364	-0.919	-0.919	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.021	0.019	10.726	-1.115	-1.115	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.009	-0.006	10.818	-1.158	-1.158	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.077	-0.043	12.190	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.062	-0.025	7.721	2.462	2.462	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.007	0.008	7.813	-3.996	-3.996	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.080	-0.024	6.333	-1.924	-1.924	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.875	0.924	8.117	30.925	30.925	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.019	-0.016	10.344	-0.698	-0.698	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.011	0.009	12.599	1.262	1.262	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.038	-0.020	15.507	0.071	0.071	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.023	-0.018	18.239	0.611	0.611	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.028	-0.019	19.832	0.658	0.658	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.018	0.020	23.588	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.030	0.005	25.858	0.366	0.366	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.040	-0.033	29.527	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	94	HIS	1	0.868	0.900	31.662	10.158	10.158	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.015	0.013	34.505	0.465	0.465	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.008	0.021	36.275	0.263	0.263	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.018	-0.012	34.805	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.050	0.002	31.468	-0.219	-0.219	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.008	0.006	26.447	0.266	0.266	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.030	0.028	30.081	0.032	0.032	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.041	-0.039	32.471	0.083	0.083	0.000	0.000	0.000	0.000
97	A	102	PHE	0	0.045	0.031	30.783	0.315	0.315	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.001	-0.002	36.104	0.032	0.032	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.007	-0.014	38.305	0.144	0.144	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.072	0.028	35.558	-0.329	-0.329	0.000	0.000	0.000	0.000
101	A	106	GLN	0	0.013	0.010	35.768	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.013	-0.003	36.839	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.047	0.023	32.305	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	109	SER	0	0.003	-0.003	31.899	-0.411	-0.411	0.000	0.000	0.000	0.000
105	A	110	ALA	0	-0.054	-0.025	32.542	-0.167	-0.167	0.000	0.000	0.000	0.000
106	A	111	PHE	0	0.040	0.014	27.391	-0.120	-0.120	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.019	-0.005	28.061	-0.344	-0.344	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.907	0.968	27.855	9.213	9.213	0.000	0.000	0.000	0.000
109	A	114	GLN	0	0.040	0.035	28.889	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.012	0.005	24.091	-0.245	-0.245	0.000	0.000	0.000	0.000
111	A	116	SER	0	0.054	0.006	24.439	-0.365	-0.365	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.899	-0.958	25.518	-10.668	-10.668	0.000	0.000	0.000	0.000
113	A	118	ALA	0	-0.038	-0.014	25.093	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.018	-0.010	20.130	-0.279	-0.279	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.001	0.001	22.139	-0.441	-0.441	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.811	0.908	24.692	11.177	11.177	0.000	0.000	0.000	0.000
117	A	122	TYR	0	-0.005	-0.007	22.116	0.301	0.301	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.000	0.024	20.967	-0.596	-0.596	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.032	-0.010	17.474	-0.836	-0.836	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.750	-0.862	13.688	-22.744	-22.744	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.007	0.002	15.780	0.139	0.139	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.038	-0.014	17.423	0.201	0.201	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.735	-0.801	16.823	-18.695	-18.695	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.010	-0.004	18.916	0.893	0.893	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.747	-0.873	21.332	-14.409	-14.409	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.799	-0.866	23.146	-10.435	-10.435	0.000	0.000	0.000	0.000
127	A	132	GLN	0	-0.021	-0.037	23.680	0.769	0.769	0.000	0.000	0.000	0.000
128	A	133	TYR	0	-0.015	-0.026	26.084	0.224	0.224	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.040	0.037	30.895	0.202	0.202	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.872	-0.924	32.521	-9.181	-9.181	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.026	-0.034	30.871	0.355	0.355	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.031	0.034	37.200	0.100	0.100	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.020	-0.014	38.444	0.375	0.375	0.000	0.000	0.000	0.000
134	A	139	ASN	0	-0.053	-0.035	39.857	0.100	0.100	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.017	0.013	43.198	0.082	0.082	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.064	-0.023	39.057	0.013	0.013	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.009	0.004	40.574	0.085	0.085	0.000	0.000	0.000	0.000
138	A	143	GLN	0	0.008	-0.011	38.962	-0.369	-0.369	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.023	-0.016	34.600	0.042	0.042	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.002	0.005	36.179	0.162	0.162	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.816	-0.915	35.216	-8.946	-8.946	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.038	-0.015	34.788	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	148	SER	0	-0.044	-0.021	32.506	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.055	0.020	24.399	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.042	0.036	29.075	-0.313	-0.313	0.000	0.000	0.000	0.000
146	A	151	HIS	0	-0.018	-0.008	30.487	-0.236	-0.236	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.026	-0.002	27.604	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.045	0.024	24.163	-0.190	-0.190	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.046	-0.028	26.321	-0.307	-0.307	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.036	-0.023	28.665	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.003	0.002	22.841	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.787	0.869	18.889	15.409	15.409	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.035	-0.019	25.047	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.044	-0.009	27.245	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	160	MET	0	-0.011	0.006	20.329	0.066	0.066	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.014	0.013	22.365	-0.634	-0.634	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.877	-0.932	20.161	-15.348	-15.348	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.806	0.905	17.897	14.808	14.808	0.000	0.000	0.000	0.000
159	A	164	ILE	0	0.012	-0.001	12.112	0.051	0.051	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.031	-0.009	16.451	0.740	0.740	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.044	-0.051	15.282	-0.583	-0.583	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.007	-0.015	17.382	1.026	1.026	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.045	0.011	16.560	-1.010	-1.010	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.019	-0.007	19.857	0.963	0.963	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.023	-0.022	21.758	0.420	0.420	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.046	0.029	24.925	0.050	0.050	0.000	0.000	0.000	0.000
167	A	172	PRO	0	-0.049	-0.041	28.459	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.016	0.003	27.247	0.176	0.176	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.027	0.024	24.604	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.058	-0.017	26.222	0.059	0.059	0.000	0.000	0.000	0.000
171	A	176	ARG	1	0.755	0.871	29.177	9.876	9.876	0.000	0.000	0.000	0.000
172	A	177	LEU	0	0.052	0.028	24.908	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.024	-0.022	28.843	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	179	TYR	0	-0.013	-0.009	32.089	0.327	0.327	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.014	0.001	35.253	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.032	-0.023	36.509	0.236	0.236	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.049	-0.015	30.988	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.747	-0.826	27.681	-11.402	-11.402	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.007	-0.005	25.885	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.010	-0.025	23.722	-0.585	-0.585	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.841	-0.910	22.059	-13.021	-13.021	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.767	0.870	22.296	11.513	11.513	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.004	0.016	19.106	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.802	-0.877	14.829	-18.481	-18.481	0.000	0.000	0.000	0.000
185	A	190	TYR	0	-0.017	-0.012	9.535	-1.228	-1.228	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.017	0.009	15.257	1.212	1.212	0.000	0.000	0.000	0.000
187	A	192	TRP	0	0.001	-0.024	11.788	-1.821	-1.821	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.003	-0.001	16.327	1.758	1.758	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.002	0.013	17.471	-0.843	-0.843	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.034	-0.016	20.050	0.328	0.328	0.000	0.000	0.000	0.000
191	A	196	TYR	0	0.030	0.027	17.358	-0.480	-0.480	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.029	-0.018	18.038	0.806	0.806	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.067	-0.047	19.060	0.701	0.701	0.000	0.000	0.000	0.000
194	A	199	TRP	0	0.026	0.000	14.795	-0.994	-0.994	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.049	-0.031	19.197	0.748	0.748	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.020	0.004	19.281	-0.695	-0.695	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.009	0.000	17.615	0.839	0.839	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.004	0.004	20.848	0.064	0.064	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.016	0.005	20.467	0.447	0.447	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.003	0.006	22.247	-0.404	-0.404	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.007	-0.002	18.011	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.004	0.006	16.956	0.211	0.211	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.892	0.929	15.741	15.748	15.748	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.013	0.006	12.777	-1.318	-1.318	0.000	0.000	0.000	0.000
205	A	210	GLN	0	-0.039	-0.027	12.037	-1.584	-1.584	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.004	0.003	13.931	0.472	0.472	0.000	0.000	0.000	0.000
207	A	212	SER	0	0.007	-0.007	11.688	-2.018	-2.018	0.000	0.000	0.000	0.000
208	A	213	PRO	0	0.001	-0.001	13.535	0.944	0.944	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.014	0.033	12.827	1.170	1.170	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.055	0.043	14.359	-0.858	-0.858	0.000	0.000	0.000	0.000
211	A	216	VAL	0	-0.042	-0.011	12.750	1.418	1.418	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.795	-0.872	15.207	-15.475	-15.475	0.000	0.000	0.000	0.000
213	A	218	ILE	0	0.022	-0.004	11.672	0.692	0.692	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.002	-0.003	15.271	0.779	0.779	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.858	0.919	18.157	14.251	14.251	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.004	0.007	17.438	0.674	0.674	0.000	0.000	0.000	0.000
217	A	222	SER	0	-0.012	-0.008	18.754	-0.420	-0.420	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.960	0.939	16.472	16.203	16.203	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.016	0.005	16.860	-0.922	-0.922	0.000	0.000	0.000	0.000
220	A	225	THR	0	0.030	0.021	18.204	-0.172	-0.172	0.000	0.000	0.000	0.000
221	A	226	VAL	0	-0.020	-0.004	12.710	-0.273	-0.273	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.036	0.030	13.410	-1.411	-1.411	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.876	-0.926	14.367	-16.557	-16.557	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.011	-0.002	14.717	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.021	0.011	10.130	-0.797	-0.797	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.822	0.889	11.514	16.785	16.785	0.000	0.000	0.000	0.000
227	A	232	ARG	1	0.898	0.949	13.957	14.958	14.958	0.000	0.000	0.000	0.000
228	A	233	THR	0	-0.039	-0.049	9.984	0.592	0.592	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.008	0.013	9.732	-0.301	-0.301	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.916	-0.955	12.309	-17.618	-17.618	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.867	-0.929	15.867	-14.576	-14.576	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.004	0.007	13.893	0.829	0.829	0.000	0.000	0.000	0.000
233	A	238	TYR	0	-0.070	-0.044	12.905	0.860	0.860	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.021	0.009	9.755	-1.721	-1.721	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.059	-0.021	8.226	-3.833	-3.833	0.000	0.000	0.000	0.000
236	A	241	TYR	0	-0.012	-0.017	7.308	2.693	2.693	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.014	0.012	8.626	-3.064	-3.064	0.000	0.000	0.000	0.000
238	A	243	THR	0	-0.001	-0.009	10.043	1.182	1.182	0.000	0.000	0.000	0.000
239	A	244	TYR	0	-0.033	-0.044	12.116	-0.232	-0.232	0.000	0.000	0.000	0.000
240	A	245	ASN	0	-0.052	-0.037	15.101	-0.154	-0.154	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.006	0.027	10.548	0.387	0.387	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.827	-0.909	14.613	-16.101	-16.101	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.010	-0.007	16.007	-0.947	-0.947	0.000	0.000	0.000	0.000
244	A	249	GLY	0	-0.025	-0.002	18.446	0.401	0.401	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.863	-0.917	16.082	-19.974	-19.974	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.876	0.933	13.966	17.572	17.572	0.000	0.000	0.000	0.000
247	A	252	THR	0	0.016	-0.013	12.299	-1.791	-1.791	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.013	0.006	12.672	-1.274	-1.274	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.859	-0.933	14.092	-18.348	-18.348	0.000	0.000	0.000	0.000
250	A	255	VAL	0	0.019	0.007	7.728	-0.645	-0.645	0.000	0.000	0.000	0.000
251	A	256	SER	0	-0.003	-0.006	9.498	-2.249	-2.249	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.087	-0.039	11.174	0.226	0.226	0.000	0.000	0.000	0.000
253	A	258	PHE	0	0.054	0.022	5.341	2.090	2.090	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.021	-0.034	5.488	-0.833	-0.833	0.000	0.000	0.000	0.000
255	A	260	ARG	1	0.787	0.870	7.438	20.472	20.472	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.841	-0.914	9.783	-20.894	-20.894	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.069	-0.033	5.415	0.663	0.663	0.000	0.000	0.000	0.000
258	A	263	TYR	0	-0.068	-0.056	2.024	-24.431	-22.561	5.857	-2.849	-4.877	-0.032
259	A	264	GLY	0	0.025	0.033	5.308	2.108	2.190	-0.001	0.000	-0.081	0.000
260	A	265	SER	0	-0.013	-0.014	5.713	2.414	2.414	0.000	0.000	0.000	0.000
261	A	266	GLU	-1	-0.789	-0.847	7.638	-23.515	-23.515	0.000	0.000	0.000	0.000
262	A	267	ALA	0	0.031	0.027	8.382	-3.275	-3.275	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.025	-0.013	9.434	3.667	3.667	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.839	0.913	10.524	17.109	17.109	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.038	-0.015	12.718	2.938	2.938	0.000	0.000	0.000	0.000

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