FMO DATABASE

FMODB ID: 49N7N

Calculation Name: 1XB2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XB2

Chain ID: B

ChEMBL ID:

UniProt ID: P43896

Base Structure: X-ray

Registration Date: 2023-06-21

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3403741.85326
FMO2-HF: Nuclear repulsion	3297758.515471
FMO2-HF: Total energy	-105983.337789
FMO2-MP2: Total energy	-106290.376065

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(B:56:SER)

Summations of interaction energy for fragment #1(B:56: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.
-14.257	-7.141	4.27	-4.927	-6.459	0.018

Interaction energy analysis for fragmet #1(B:56:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.041

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	B	58	SER	0	0.048	0.021	2.846	-4.115	-0.520	0.305	-1.921	-1.978	0.010
4	B	59	SER	0	0.070	0.025	2.198	-13.181	-10.373	3.957	-2.799	-3.967	0.007
5	B	60	LYS	1	0.937	0.976	3.587	1.042	1.609	0.009	-0.198	-0.378	0.001
6	B	61	GLU	-1	-0.889	-0.942	5.265	-0.063	0.083	-0.001	-0.009	-0.136	0.000
7	B	62	LEU	0	-0.015	-0.005	6.334	-0.126	-0.126	0.000	0.000	0.000	0.000
8	B	63	LEU	0	0.002	0.003	7.827	-0.027	-0.027	0.000	0.000	0.000	0.000
9	B	64	MET	0	-0.008	-0.004	9.391	0.118	0.118	0.000	0.000	0.000	0.000
10	B	65	LYS	1	0.968	0.984	11.333	-0.099	-0.099	0.000	0.000	0.000	0.000
11	B	66	LEU	0	0.042	0.018	12.553	0.038	0.038	0.000	0.000	0.000	0.000
12	B	67	ARG	1	0.909	0.950	13.620	0.380	0.380	0.000	0.000	0.000	0.000
13	B	68	ARG	1	0.896	0.932	14.928	0.308	0.308	0.000	0.000	0.000	0.000
14	B	69	LYS	1	0.834	0.921	17.082	0.053	0.053	0.000	0.000	0.000	0.000
15	B	70	THR	0	0.011	0.012	17.745	0.009	0.009	0.000	0.000	0.000	0.000
16	B	71	GLY	0	-0.027	-0.006	19.044	0.012	0.012	0.000	0.000	0.000	0.000
17	B	72	TYR	0	0.009	-0.014	18.303	-0.013	-0.013	0.000	0.000	0.000	0.000
18	B	73	SER	0	0.025	0.009	17.692	-0.043	-0.043	0.000	0.000	0.000	0.000
19	B	74	PHE	0	0.076	0.018	11.854	0.014	0.014	0.000	0.000	0.000	0.000
20	B	75	ILE	0	0.025	0.015	13.162	-0.066	-0.066	0.000	0.000	0.000	0.000
21	B	76	ASN	0	0.050	0.024	14.611	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	77	CYS	0	-0.032	-0.008	13.113	0.040	0.040	0.000	0.000	0.000	0.000
23	B	78	LYS	1	0.965	0.980	8.099	1.039	1.039	0.000	0.000	0.000	0.000
24	B	79	LYS	1	0.964	0.989	11.399	0.232	0.232	0.000	0.000	0.000	0.000
25	B	80	ALA	0	0.025	0.012	14.148	0.054	0.054	0.000	0.000	0.000	0.000
26	B	81	LEU	0	-0.016	-0.020	9.049	0.045	0.045	0.000	0.000	0.000	0.000
27	B	82	GLU	-1	-0.957	-0.968	10.649	-0.326	-0.326	0.000	0.000	0.000	0.000
28	B	83	THR	0	-0.040	-0.014	11.553	0.081	0.081	0.000	0.000	0.000	0.000
29	B	84	CYS	0	-0.062	-0.014	14.126	0.039	0.039	0.000	0.000	0.000	0.000
30	B	85	GLY	0	0.047	0.028	12.007	0.046	0.046	0.000	0.000	0.000	0.000
31	B	86	GLY	0	-0.047	-0.019	9.247	0.091	0.091	0.000	0.000	0.000	0.000
32	B	87	ASP	-1	-0.851	-0.922	10.077	0.296	0.296	0.000	0.000	0.000	0.000
33	B	88	LEU	0	-0.014	-0.022	11.922	-0.079	-0.079	0.000	0.000	0.000	0.000
34	B	89	LYS	1	0.969	0.988	14.187	-0.119	-0.119	0.000	0.000	0.000	0.000
35	B	90	GLN	0	0.063	0.027	16.677	-0.051	-0.051	0.000	0.000	0.000	0.000
36	B	91	ALA	0	0.017	0.001	14.137	-0.032	-0.032	0.000	0.000	0.000	0.000
37	B	92	GLU	-1	-0.850	-0.927	16.250	-0.063	-0.063	0.000	0.000	0.000	0.000
38	B	93	SER	0	-0.019	-0.013	18.630	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	94	TRP	0	-0.005	-0.006	18.287	-0.018	-0.018	0.000	0.000	0.000	0.000
40	B	95	LEU	0	-0.028	-0.033	16.530	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	96	HIS	0	0.031	0.035	20.690	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	97	LYS	1	0.943	0.976	23.883	0.030	0.030	0.000	0.000	0.000	0.000
43	B	98	GLN	0	-0.035	-0.004	21.898	0.017	0.017	0.000	0.000	0.000	0.000
44	B	99	ALA	0	0.003	0.015	24.767	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	100	GLN	0	0.045	0.027	25.830	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	101	LYS	1	0.974	0.990	27.365	0.076	0.076	0.000	0.000	0.000	0.000
47	B	102	GLU	-1	-0.966	-0.995	23.257	-0.164	-0.164	0.000	0.000	0.000	0.000
48	B	103	GLY	0	0.006	0.000	26.779	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	104	TRP	0	0.028	0.011	29.405	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	105	SER	0	-0.019	-0.001	28.755	0.003	0.003	0.000	0.000	0.000	0.000
51	B	106	LYS	1	0.881	0.950	24.802	0.174	0.174	0.000	0.000	0.000	0.000
52	B	107	ALA	0	0.023	-0.005	29.986	0.000	0.000	0.000	0.000	0.000	0.000
53	B	108	ALA	0	-0.002	0.007	33.447	0.004	0.004	0.000	0.000	0.000	0.000
54	B	109	ARG	1	0.915	0.964	26.711	0.150	0.150	0.000	0.000	0.000	0.000
55	B	110	LEU	0	-0.080	-0.042	30.452	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	111	HIS	0	0.045	0.033	34.344	0.001	0.001	0.000	0.000	0.000	0.000
57	B	112	GLY	0	0.003	0.004	37.685	0.000	0.000	0.000	0.000	0.000	0.000
58	B	113	ARG	1	0.866	0.946	32.249	0.117	0.117	0.000	0.000	0.000	0.000
59	B	114	LYS	1	0.979	0.985	39.126	0.071	0.071	0.000	0.000	0.000	0.000
60	B	115	THR	0	-0.004	-0.006	38.538	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	116	LYS	1	0.890	0.938	41.117	0.060	0.060	0.000	0.000	0.000	0.000
62	B	117	GLU	-1	-0.853	-0.906	40.228	-0.071	-0.071	0.000	0.000	0.000	0.000
63	B	118	GLY	0	0.003	-0.014	40.284	0.000	0.000	0.000	0.000	0.000	0.000
64	B	119	LEU	0	-0.058	-0.037	39.645	0.000	0.000	0.000	0.000	0.000	0.000
65	B	120	ILE	0	-0.008	0.019	43.137	0.001	0.001	0.000	0.000	0.000	0.000
66	B	121	GLY	0	-0.016	-0.023	45.173	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	122	LEU	0	-0.004	0.001	45.925	0.001	0.001	0.000	0.000	0.000	0.000
68	B	123	LEU	0	0.003	-0.008	45.575	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	124	GLN	0	0.026	0.023	48.880	0.000	0.000	0.000	0.000	0.000	0.000
70	B	125	GLU	-1	-0.931	-0.959	49.373	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	126	GLY	0	-0.019	-0.009	52.379	0.001	0.001	0.000	0.000	0.000	0.000
72	B	127	ASP	-1	-0.898	-0.931	55.858	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	128	THR	0	-0.047	-0.034	53.727	0.000	0.000	0.000	0.000	0.000	0.000
74	B	129	THR	0	-0.019	-0.029	53.307	0.000	0.000	0.000	0.000	0.000	0.000
75	B	130	VAL	0	-0.054	-0.024	48.531	0.000	0.000	0.000	0.000	0.000	0.000
76	B	131	LEU	0	-0.012	-0.003	49.925	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	132	VAL	0	-0.013	-0.009	44.711	0.000	0.000	0.000	0.000	0.000	0.000
78	B	133	GLU	-1	-0.728	-0.847	45.606	-0.053	-0.053	0.000	0.000	0.000	0.000
79	B	134	VAL	0	-0.037	-0.017	39.312	0.000	0.000	0.000	0.000	0.000	0.000
80	B	135	ASN	0	-0.067	-0.051	41.378	0.000	0.000	0.000	0.000	0.000	0.000
81	B	136	CYS	0	-0.031	-0.023	36.194	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	137	GLU	-1	-0.871	-0.929	34.757	-0.105	-0.105	0.000	0.000	0.000	0.000
83	B	138	THR	0	-0.050	-0.049	34.173	0.002	0.002	0.000	0.000	0.000	0.000
84	B	139	ASP	-1	-0.855	-0.941	37.003	-0.089	-0.089	0.000	0.000	0.000	0.000
85	B	140	PHE	0	0.015	-0.003	32.907	0.000	0.000	0.000	0.000	0.000	0.000
86	B	141	VAL	0	-0.020	-0.003	31.767	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	142	SER	0	-0.014	0.003	34.066	0.004	0.004	0.000	0.000	0.000	0.000
88	B	143	ARG	1	0.986	0.983	36.038	0.085	0.085	0.000	0.000	0.000	0.000
89	B	144	ASN	0	-0.022	-0.004	29.278	0.003	0.003	0.000	0.000	0.000	0.000
90	B	145	LEU	0	0.043	0.013	31.739	0.003	0.003	0.000	0.000	0.000	0.000
91	B	146	LYS	1	0.854	0.919	27.408	0.102	0.102	0.000	0.000	0.000	0.000
92	B	147	PHE	0	0.062	0.035	31.747	0.004	0.004	0.000	0.000	0.000	0.000
93	B	148	GLN	0	0.040	0.013	34.572	0.007	0.007	0.000	0.000	0.000	0.000
94	B	149	GLN	0	0.006	0.000	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	150	LEU	0	0.011	0.015	34.967	0.004	0.004	0.000	0.000	0.000	0.000
96	B	151	VAL	0	0.034	0.010	36.583	0.004	0.004	0.000	0.000	0.000	0.000
97	B	152	GLN	0	0.040	0.016	38.161	0.006	0.006	0.000	0.000	0.000	0.000
98	B	153	GLN	0	-0.037	-0.013	36.723	0.005	0.005	0.000	0.000	0.000	0.000
99	B	154	VAL	0	0.049	0.028	39.860	0.003	0.003	0.000	0.000	0.000	0.000
100	B	155	ALA	0	0.001	0.025	42.259	0.003	0.003	0.000	0.000	0.000	0.000
101	B	156	LEU	0	0.027	-0.001	41.249	0.002	0.002	0.000	0.000	0.000	0.000
102	B	157	GLY	0	0.031	0.026	43.594	0.003	0.003	0.000	0.000	0.000	0.000
103	B	158	THR	0	-0.011	-0.032	44.718	0.002	0.002	0.000	0.000	0.000	0.000
104	B	159	LEU	0	-0.011	-0.007	47.679	0.002	0.002	0.000	0.000	0.000	0.000
105	B	160	LEU	0	-0.029	-0.015	46.009	0.002	0.002	0.000	0.000	0.000	0.000
106	B	161	HIS	0	0.030	0.014	48.847	0.002	0.002	0.000	0.000	0.000	0.000
107	B	162	CYS	0	0.029	0.014	50.452	0.001	0.001	0.000	0.000	0.000	0.000
108	B	163	GLN	0	-0.037	-0.009	51.128	0.001	0.001	0.000	0.000	0.000	0.000
109	B	164	ASN	0	-0.022	-0.012	53.152	0.001	0.001	0.000	0.000	0.000	0.000
110	B	165	LEU	0	-0.041	-0.005	54.861	0.001	0.001	0.000	0.000	0.000	0.000
111	B	166	LYS	1	0.923	0.943	57.281	0.022	0.022	0.000	0.000	0.000	0.000
112	B	167	ASP	-1	-0.922	-0.953	60.452	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	168	GLN	0	-0.016	0.001	62.097	0.000	0.000	0.000	0.000	0.000	0.000
114	B	169	LEU	0	0.056	0.012	65.405	0.000	0.000	0.000	0.000	0.000	0.000
115	B	170	SER	0	-0.037	-0.018	68.087	0.000	0.000	0.000	0.000	0.000	0.000
116	B	171	THR	0	0.029	0.023	67.303	0.000	0.000	0.000	0.000	0.000	0.000
117	B	172	TYR	0	-0.008	0.018	62.885	0.000	0.000	0.000	0.000	0.000	0.000
118	B	173	SER	0	-0.040	-0.025	61.044	0.000	0.000	0.000	0.000	0.000	0.000
119	B	174	LYS	1	0.895	0.938	59.209	0.025	0.025	0.000	0.000	0.000	0.000
120	B	175	GLY	0	-0.033	-0.046	57.607	0.001	0.001	0.000	0.000	0.000	0.000
121	B	176	PHE	0	-0.030	-0.013	54.481	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	177	LEU	0	0.023	0.026	49.924	0.001	0.001	0.000	0.000	0.000	0.000
123	B	178	ASN	0	0.021	0.027	50.629	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	179	SER	0	0.028	-0.008	45.222	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	180	SER	0	-0.046	-0.019	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	181	GLU	-1	-0.825	-0.934	47.064	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	182	LEU	0	-0.009	-0.002	44.784	0.000	0.000	0.000	0.000	0.000	0.000
128	B	183	SER	0	-0.083	-0.080	42.676	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	184	GLU	-1	-0.926	-0.967	42.854	-0.040	-0.040	0.000	0.000	0.000	0.000
130	B	185	LEU	0	-0.045	0.010	45.209	0.002	0.002	0.000	0.000	0.000	0.000
131	B	186	PRO	0	-0.005	-0.010	43.293	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	187	ALA	0	-0.037	-0.016	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	188	GLY	0	-0.009	-0.009	40.433	0.003	0.003	0.000	0.000	0.000	0.000
134	B	189	PRO	0	-0.034	-0.019	40.014	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	190	GLU	-1	-0.924	-0.957	36.450	-0.024	-0.024	0.000	0.000	0.000	0.000
136	B	191	ARG	1	0.774	0.882	33.389	0.046	0.046	0.000	0.000	0.000	0.000
137	B	192	GLU	-1	-0.861	-0.925	34.641	-0.023	-0.023	0.000	0.000	0.000	0.000
138	B	193	GLY	0	-0.010	-0.006	36.773	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	194	SER	0	0.050	0.029	38.738	0.001	0.001	0.000	0.000	0.000	0.000
140	B	195	LEU	0	0.007	-0.009	38.650	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	196	LYS	1	0.983	0.997	38.553	0.052	0.052	0.000	0.000	0.000	0.000
142	B	197	ASP	-1	-0.830	-0.902	35.227	-0.056	-0.056	0.000	0.000	0.000	0.000
143	B	198	GLN	0	0.027	-0.004	34.112	-0.010	-0.010	0.000	0.000	0.000	0.000
144	B	199	LEU	0	-0.007	-0.001	34.003	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	200	ALA	0	-0.027	-0.009	32.822	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	201	LEU	0	-0.012	-0.002	28.854	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	202	ALA	0	-0.009	-0.001	29.275	-0.012	-0.012	0.000	0.000	0.000	0.000
148	B	203	ILE	0	0.023	0.017	30.374	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	204	GLY	0	-0.013	-0.020	27.786	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	205	LYS	1	0.836	0.926	23.382	0.143	0.143	0.000	0.000	0.000	0.000
151	B	206	LEU	0	-0.056	-0.039	26.162	-0.014	-0.014	0.000	0.000	0.000	0.000
152	B	207	GLY	0	-0.113	-0.039	27.961	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	208	GLU	-1	-0.726	-0.838	28.708	-0.115	-0.115	0.000	0.000	0.000	0.000
154	B	209	ASN	0	-0.021	-0.027	32.455	0.003	0.003	0.000	0.000	0.000	0.000
155	B	210	MET	0	-0.048	-0.030	32.385	0.001	0.001	0.000	0.000	0.000	0.000
156	B	211	ILE	0	-0.007	-0.002	37.462	0.002	0.002	0.000	0.000	0.000	0.000
157	B	212	LEU	0	0.027	0.032	40.057	0.000	0.000	0.000	0.000	0.000	0.000
158	B	213	LYS	1	0.937	0.982	42.904	0.055	0.055	0.000	0.000	0.000	0.000
159	B	214	ARG	1	0.777	0.854	46.037	0.045	0.045	0.000	0.000	0.000	0.000
160	B	215	ALA	0	0.013	0.007	47.929	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	216	ALA	0	-0.004	0.002	50.097	0.001	0.001	0.000	0.000	0.000	0.000
162	B	217	TRP	0	0.009	0.025	52.592	0.000	0.000	0.000	0.000	0.000	0.000
163	B	218	VAL	0	0.009	-0.013	54.705	0.000	0.000	0.000	0.000	0.000	0.000
164	B	219	LYS	1	0.838	0.927	57.144	0.019	0.019	0.000	0.000	0.000	0.000
165	B	220	VAL	0	0.001	-0.011	59.399	0.000	0.000	0.000	0.000	0.000	0.000
166	B	221	PRO	0	0.042	0.067	62.255	0.000	0.000	0.000	0.000	0.000	0.000
167	B	222	ALA	0	0.044	-0.010	64.992	0.000	0.000	0.000	0.000	0.000	0.000
168	B	223	GLY	0	0.007	0.009	67.247	0.000	0.000	0.000	0.000	0.000	0.000
169	B	224	PHE	0	0.027	0.013	65.430	0.000	0.000	0.000	0.000	0.000	0.000
170	B	225	TYR	0	0.013	-0.015	61.062	0.000	0.000	0.000	0.000	0.000	0.000
171	B	226	VAL	0	0.008	0.012	57.947	0.000	0.000	0.000	0.000	0.000	0.000
172	B	227	GLY	0	0.003	0.010	59.582	0.000	0.000	0.000	0.000	0.000	0.000
173	B	228	SER	0	-0.019	-0.013	54.756	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	229	TYR	0	-0.022	-0.041	54.030	0.000	0.000	0.000	0.000	0.000	0.000
175	B	230	VAL	0	0.016	0.020	47.917	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	231	HIS	0	0.012	0.036	51.172	0.001	0.001	0.000	0.000	0.000	0.000
177	B	232	GLY	0	-0.016	-0.025	48.003	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	233	ALA	0	0.008	-0.005	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	234	MET	0	-0.046	-0.012	40.790	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	235	HIS	0	0.004	0.010	39.546	0.003	0.003	0.000	0.000	0.000	0.000
181	B	236	SER	0	0.015	-0.034	38.388	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	237	PRO	0	0.002	0.010	38.962	0.002	0.002	0.000	0.000	0.000	0.000
183	B	238	SER	0	-0.051	-0.014	35.788	0.003	0.003	0.000	0.000	0.000	0.000
184	B	239	LEU	0	-0.041	-0.011	37.104	0.001	0.001	0.000	0.000	0.000	0.000
185	B	240	HIS	0	0.064	0.018	40.557	0.000	0.000	0.000	0.000	0.000	0.000
186	B	241	ASN	0	0.025	0.009	43.747	0.000	0.000	0.000	0.000	0.000	0.000
187	B	242	LEU	0	-0.044	0.012	41.637	0.000	0.000	0.000	0.000	0.000	0.000
188	B	243	VAL	0	-0.006	0.005	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	244	LEU	0	0.003	-0.006	40.443	0.000	0.000	0.000	0.000	0.000	0.000
190	B	245	GLY	0	0.042	0.012	44.631	0.000	0.000	0.000	0.000	0.000	0.000
191	B	246	LYS	1	0.951	0.988	45.862	0.055	0.055	0.000	0.000	0.000	0.000
192	B	247	TYR	0	0.015	0.001	47.393	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	248	GLY	0	0.019	0.020	50.842	0.000	0.000	0.000	0.000	0.000	0.000
194	B	249	ALA	0	-0.022	-0.002	52.117	0.000	0.000	0.000	0.000	0.000	0.000
195	B	250	LEU	0	0.002	-0.006	54.229	0.000	0.000	0.000	0.000	0.000	0.000
196	B	251	VAL	0	0.010	-0.002	57.632	0.000	0.000	0.000	0.000	0.000	0.000
197	B	252	ILE	0	-0.016	-0.003	60.743	0.000	0.000	0.000	0.000	0.000	0.000
198	B	253	CYS	0	-0.048	-0.032	63.253	0.000	0.000	0.000	0.000	0.000	0.000
199	B	254	GLU	-1	-0.878	-0.915	66.418	-0.016	-0.016	0.000	0.000	0.000	0.000
200	B	255	THR	0	-0.040	-0.064	67.687	0.000	0.000	0.000	0.000	0.000	0.000
201	B	256	SER	0	0.030	0.011	69.916	0.000	0.000	0.000	0.000	0.000	0.000
202	B	257	GLU	-1	-0.963	-0.958	69.883	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	258	LEU	0	-0.015	-0.015	67.622	0.000	0.000	0.000	0.000	0.000	0.000
204	B	259	LYS	1	1.072	1.015	60.125	0.017	0.017	0.000	0.000	0.000	0.000
205	B	260	ALA	0	-0.128	-0.073	62.991	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	261	ASN	0	0.009	0.021	64.079	0.000	0.000	0.000	0.000	0.000	0.000
207	B	262	LEU	0	0.056	0.031	64.355	0.000	0.000	0.000	0.000	0.000	0.000
208	B	263	ALA	0	0.013	0.022	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	264	ASP	-1	-0.891	-0.957	60.508	-0.025	-0.025	0.000	0.000	0.000	0.000
210	B	265	LEU	0	0.029	0.027	62.081	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	266	GLY	0	0.004	-0.006	61.261	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	267	ARG	1	0.865	0.945	56.088	0.028	0.028	0.000	0.000	0.000	0.000
213	B	268	ARG	1	0.930	0.952	59.150	0.023	0.023	0.000	0.000	0.000	0.000
214	B	269	LEU	0	0.050	0.040	61.775	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	270	GLY	0	0.044	0.014	58.300	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	271	GLN	0	-0.051	-0.034	57.394	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	272	HIS	0	0.059	0.031	58.911	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	273	VAL	0	0.019	0.013	58.817	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	274	VAL	0	-0.048	-0.033	54.579	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	275	GLY	0	-0.039	-0.031	57.396	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	276	MET	0	0.026	0.019	59.375	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	277	ALA	0	-0.079	-0.028	59.208	0.000	0.000	0.000	0.000	0.000	0.000
223	B	278	PRO	0	-0.007	0.022	60.902	0.000	0.000	0.000	0.000	0.000	0.000
224	B	279	LEU	0	-0.014	-0.020	62.529	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	280	SER	0	-0.048	-0.027	64.591	0.001	0.001	0.000	0.000	0.000	0.000
226	B	281	VAL	0	0.056	0.038	66.714	0.000	0.000	0.000	0.000	0.000	0.000
227	B	282	GLY	0	-0.004	0.006	68.406	0.000	0.000	0.000	0.000	0.000	0.000
228	B	283	SER	0	0.014	-0.002	71.909	0.000	0.000	0.000	0.000	0.000	0.000
229	B	284	LEU	0	-0.009	-0.010	74.232	0.000	0.000	0.000	0.000	0.000	0.000
230	B	285	ASP	-1	-0.946	-0.964	76.656	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	286	ASP	-1	-0.975	-0.967	76.161	-0.019	-0.019	0.000	0.000	0.000	0.000
232	B	287	GLU	-1	-0.938	-0.974	78.272	-0.017	-0.017	0.000	0.000	0.000	0.000
233	B	288	PRO	0	-0.045	-0.040	75.582	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	289	GLY	0	0.060	0.023	73.698	0.000	0.000	0.000	0.000	0.000	0.000
235	B	290	GLY	0	-0.071	-0.027	73.237	0.000	0.000	0.000	0.000	0.000	0.000
236	B	291	GLU	-1	-0.959	-1.001	68.417	-0.028	-0.028	0.000	0.000	0.000	0.000
237	B	292	ALA	0	-0.021	-0.004	67.837	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	293	GLU	-1	-0.808	-0.865	69.340	-0.023	-0.023	0.000	0.000	0.000	0.000
239	B	294	THR	0	-0.012	-0.008	67.336	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	295	LYS	1	0.892	0.922	67.387	0.021	0.021	0.000	0.000	0.000	0.000
241	B	296	MET	0	-0.014	-0.015	64.109	0.000	0.000	0.000	0.000	0.000	0.000
242	B	297	LEU	0	-0.020	-0.012	67.928	0.000	0.000	0.000	0.000	0.000	0.000
243	B	298	SER	0	0.051	0.034	71.057	0.000	0.000	0.000	0.000	0.000	0.000
244	B	299	GLN	0	-0.052	-0.037	65.013	0.000	0.000	0.000	0.000	0.000	0.000
245	B	300	PRO	0	0.003	0.010	69.137	0.001	0.001	0.000	0.000	0.000	0.000
246	B	301	TYR	0	-0.013	-0.019	65.217	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	302	LEU	0	0.020	-0.004	60.753	0.000	0.000	0.000	0.000	0.000	0.000
248	B	303	LEU	0	-0.140	-0.075	62.026	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	304	ASP	-1	-0.873	-0.946	65.862	-0.022	-0.022	0.000	0.000	0.000	0.000
250	B	305	PRO	0	0.014	0.007	68.451	0.001	0.001	0.000	0.000	0.000	0.000
251	B	306	SER	0	-0.053	-0.003	70.869	0.000	0.000	0.000	0.000	0.000	0.000
252	B	307	ILE	0	-0.033	0.005	71.892	0.001	0.001	0.000	0.000	0.000	0.000
253	B	308	THR	0	0.059	0.025	72.106	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	309	LEU	0	0.002	-0.014	66.051	0.000	0.000	0.000	0.000	0.000	0.000
255	B	310	GLY	0	0.018	0.002	70.057	0.000	0.000	0.000	0.000	0.000	0.000
256	B	311	GLN	0	0.040	0.022	72.741	0.000	0.000	0.000	0.000	0.000	0.000
257	B	312	TYR	0	-0.004	0.009	66.515	0.000	0.000	0.000	0.000	0.000	0.000
258	B	313	VAL	0	-0.022	-0.027	68.639	0.000	0.000	0.000	0.000	0.000	0.000
259	B	314	GLN	0	0.034	0.029	70.859	0.000	0.000	0.000	0.000	0.000	0.000
260	B	315	PRO	0	-0.048	-0.034	73.793	0.001	0.001	0.000	0.000	0.000	0.000
261	B	316	HIS	0	-0.084	-0.034	69.908	0.000	0.000	0.000	0.000	0.000	0.000
262	B	317	GLY	0	0.046	0.039	71.739	0.000	0.000	0.000	0.000	0.000	0.000
263	B	318	VAL	0	-0.047	-0.019	67.535	0.000	0.000	0.000	0.000	0.000	0.000
264	B	319	SER	0	0.054	0.036	70.803	0.000	0.000	0.000	0.000	0.000	0.000
265	B	320	VAL	0	-0.027	-0.029	65.987	0.000	0.000	0.000	0.000	0.000	0.000
266	B	321	VAL	0	0.021	0.007	66.554	0.000	0.000	0.000	0.000	0.000	0.000
267	B	322	ASP	-1	-0.813	-0.906	63.843	-0.024	-0.024	0.000	0.000	0.000	0.000
268	B	323	PHE	0	-0.046	-0.019	60.525	0.000	0.000	0.000	0.000	0.000	0.000
269	B	324	VAL	0	-0.033	-0.007	55.524	0.000	0.000	0.000	0.000	0.000	0.000
270	B	325	ARG	1	0.864	0.936	55.457	0.037	0.037	0.000	0.000	0.000	0.000
271	B	326	PHE	0	-0.031	-0.019	49.939	0.000	0.000	0.000	0.000	0.000	0.000
272	B	327	GLU	-1	-0.867	-0.936	51.032	-0.045	-0.045	0.000	0.000	0.000	0.000
273	B	328	CYS	0	-0.033	-0.027	44.941	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	329	GLY	0	-0.033	-0.014	47.042	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	330	GLU	-1	-0.817	-0.866	47.571	-0.041	-0.041	0.000	0.000	0.000	0.000
276	B	331	GLY	0	-0.058	-0.039	50.849	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:56:SER)