FMO DATABASE

FMODB ID: YZQ32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3411870.47269
FMO2-HF: Nuclear repulsion	3305884.971021
FMO2-HF: Total energy	-105985.501669
FMO2-MP2: Total energy	-106292.519587

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.
-16.181	-16.773	18.081	-8.704	-8.786	-0.001

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 : 0.066 / q_NPA : 0.033

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	0.070	0.037	2.758	-4.663	-1.207	0.746	-1.986	-2.215	0.011
4	B	59	SER	0	0.033	0.019	1.940	-16.400	-21.230	17.318	-6.540	-5.949	-0.013
5	B	60	LYS	1	0.975	0.994	3.379	2.252	2.876	0.018	-0.168	-0.475	0.001
6	B	61	GLU	-1	-0.826	-0.914	5.175	0.136	0.294	-0.001	-0.010	-0.147	0.000
7	B	62	LEU	0	-0.011	0.002	5.827	0.037	0.037	0.000	0.000	0.000	0.000
8	B	63	LEU	0	0.002	-0.002	7.426	0.080	0.080	0.000	0.000	0.000	0.000
9	B	64	MET	0	-0.032	-0.011	9.048	0.237	0.237	0.000	0.000	0.000	0.000
10	B	65	LYS	1	0.891	0.939	10.871	0.030	0.030	0.000	0.000	0.000	0.000
11	B	66	LEU	0	0.038	0.021	12.086	0.050	0.050	0.000	0.000	0.000	0.000
12	B	67	ARG	1	0.877	0.943	13.281	0.479	0.479	0.000	0.000	0.000	0.000
13	B	68	ARG	1	0.915	0.940	13.611	0.397	0.397	0.000	0.000	0.000	0.000
14	B	69	LYS	1	0.824	0.912	16.639	0.113	0.113	0.000	0.000	0.000	0.000
15	B	70	THR	0	-0.004	-0.002	17.432	0.018	0.018	0.000	0.000	0.000	0.000
16	B	71	GLY	0	0.052	0.032	18.783	0.016	0.016	0.000	0.000	0.000	0.000
17	B	72	TYR	0	-0.009	-0.016	18.252	0.003	0.003	0.000	0.000	0.000	0.000
18	B	73	SER	0	0.010	-0.016	17.585	-0.063	-0.063	0.000	0.000	0.000	0.000
19	B	74	PHE	0	0.092	0.025	11.699	0.008	0.008	0.000	0.000	0.000	0.000
20	B	75	ILE	0	0.055	0.031	12.761	-0.088	-0.088	0.000	0.000	0.000	0.000
21	B	76	ASN	0	0.021	0.033	14.419	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	77	CYS	0	-0.005	-0.002	13.029	0.044	0.044	0.000	0.000	0.000	0.000
23	B	78	LYS	1	0.876	0.922	8.683	0.744	0.744	0.000	0.000	0.000	0.000
24	B	79	LYS	1	0.864	0.926	11.126	0.302	0.302	0.000	0.000	0.000	0.000
25	B	80	ALA	0	0.036	0.035	14.080	0.062	0.062	0.000	0.000	0.000	0.000
26	B	81	LEU	0	-0.005	-0.010	8.958	0.043	0.043	0.000	0.000	0.000	0.000
27	B	82	GLU	-1	-0.811	-0.869	10.440	-0.397	-0.397	0.000	0.000	0.000	0.000
28	B	83	THR	0	-0.068	-0.049	11.633	0.092	0.092	0.000	0.000	0.000	0.000
29	B	84	CYS	0	-0.055	-0.014	13.726	0.050	0.050	0.000	0.000	0.000	0.000
30	B	85	GLY	0	0.035	0.025	11.604	0.050	0.050	0.000	0.000	0.000	0.000
31	B	86	GLY	0	-0.035	-0.013	8.962	0.088	0.088	0.000	0.000	0.000	0.000
32	B	87	ASP	-1	-0.824	-0.905	9.701	0.162	0.162	0.000	0.000	0.000	0.000
33	B	88	LEU	0	0.016	-0.015	10.898	-0.084	-0.084	0.000	0.000	0.000	0.000
34	B	89	LYS	1	0.958	0.986	13.772	-0.067	-0.067	0.000	0.000	0.000	0.000
35	B	90	GLN	0	0.030	0.024	16.348	-0.042	-0.042	0.000	0.000	0.000	0.000
36	B	91	ALA	0	0.043	0.014	13.865	-0.026	-0.026	0.000	0.000	0.000	0.000
37	B	92	GLU	-1	-0.794	-0.885	15.931	-0.112	-0.112	0.000	0.000	0.000	0.000
38	B	93	SER	0	-0.016	-0.026	18.361	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	94	TRP	0	-0.021	-0.013	18.214	-0.016	-0.016	0.000	0.000	0.000	0.000
40	B	95	LEU	0	-0.031	-0.026	16.197	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	96	HIS	0	0.014	0.004	20.347	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	97	LYS	1	0.945	0.983	23.486	0.059	0.059	0.000	0.000	0.000	0.000
43	B	98	GLN	0	-0.024	-0.003	21.519	0.020	0.020	0.000	0.000	0.000	0.000
44	B	99	ALA	0	-0.002	0.004	24.199	0.000	0.000	0.000	0.000	0.000	0.000
45	B	100	GLN	0	0.040	0.024	25.322	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	101	LYS	1	0.976	0.992	26.849	0.101	0.101	0.000	0.000	0.000	0.000
47	B	102	GLU	-1	-0.933	-0.977	22.322	-0.206	-0.206	0.000	0.000	0.000	0.000
48	B	103	GLY	0	0.019	0.000	26.287	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	104	TRP	0	-0.020	-0.027	29.095	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	105	SER	0	-0.037	-0.005	27.977	0.004	0.004	0.000	0.000	0.000	0.000
51	B	106	LYS	1	0.804	0.907	25.690	0.189	0.189	0.000	0.000	0.000	0.000
52	B	107	ALA	0	0.043	0.016	29.520	0.001	0.001	0.000	0.000	0.000	0.000
53	B	108	ALA	0	-0.005	-0.001	33.062	0.004	0.004	0.000	0.000	0.000	0.000
54	B	109	ARG	1	0.903	0.956	26.015	0.175	0.175	0.000	0.000	0.000	0.000
55	B	110	LEU	0	-0.066	-0.032	30.044	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	111	HIS	0	0.087	0.037	34.190	0.001	0.001	0.000	0.000	0.000	0.000
57	B	112	GLY	0	-0.014	0.004	37.686	0.000	0.000	0.000	0.000	0.000	0.000
58	B	113	ARG	1	0.836	0.908	32.448	0.131	0.131	0.000	0.000	0.000	0.000
59	B	114	LYS	1	0.995	0.995	39.002	0.084	0.084	0.000	0.000	0.000	0.000
60	B	115	THR	0	-0.028	-0.015	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	116	LYS	1	0.850	0.918	40.771	0.066	0.066	0.000	0.000	0.000	0.000
62	B	117	GLU	-1	-0.806	-0.853	40.114	-0.074	-0.074	0.000	0.000	0.000	0.000
63	B	118	GLY	0	0.008	-0.016	39.915	0.000	0.000	0.000	0.000	0.000	0.000
64	B	119	LEU	0	-0.033	-0.027	39.330	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	120	ILE	0	-0.032	0.002	42.844	0.001	0.001	0.000	0.000	0.000	0.000
66	B	121	GLY	0	-0.002	-0.014	44.885	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	122	LEU	0	-0.014	-0.002	45.686	0.002	0.002	0.000	0.000	0.000	0.000
68	B	123	LEU	0	0.004	0.000	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	124	GLN	0	0.022	0.005	48.620	0.000	0.000	0.000	0.000	0.000	0.000
70	B	125	GLU	-1	-0.869	-0.927	49.192	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	126	GLY	0	0.014	0.013	52.185	0.001	0.001	0.000	0.000	0.000	0.000
72	B	127	ASP	-1	-0.948	-0.959	55.448	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	128	THR	0	-0.019	-0.017	53.271	0.000	0.000	0.000	0.000	0.000	0.000
74	B	129	THR	0	-0.030	-0.023	52.980	0.000	0.000	0.000	0.000	0.000	0.000
75	B	130	VAL	0	-0.034	-0.016	48.468	0.000	0.000	0.000	0.000	0.000	0.000
76	B	131	LEU	0	-0.009	0.003	49.638	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	132	VAL	0	0.011	-0.007	44.478	0.001	0.001	0.000	0.000	0.000	0.000
78	B	133	GLU	-1	-0.699	-0.824	45.140	-0.061	-0.061	0.000	0.000	0.000	0.000
79	B	134	VAL	0	-0.025	-0.008	39.094	0.000	0.000	0.000	0.000	0.000	0.000
80	B	135	ASN	0	-0.076	-0.053	41.092	0.000	0.000	0.000	0.000	0.000	0.000
81	B	136	CYS	0	-0.039	-0.025	36.051	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	137	GLU	-1	-0.820	-0.889	34.747	-0.116	-0.116	0.000	0.000	0.000	0.000
83	B	138	THR	0	-0.082	-0.071	34.398	0.003	0.003	0.000	0.000	0.000	0.000
84	B	139	ASP	-1	-0.734	-0.863	36.910	-0.101	-0.101	0.000	0.000	0.000	0.000
85	B	140	PHE	0	0.008	0.016	32.879	0.000	0.000	0.000	0.000	0.000	0.000
86	B	141	VAL	0	-0.017	0.000	31.704	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	142	SER	0	0.002	-0.012	34.015	0.004	0.004	0.000	0.000	0.000	0.000
88	B	143	ARG	1	0.884	0.918	35.593	0.098	0.098	0.000	0.000	0.000	0.000
89	B	144	ASN	0	-0.030	-0.004	28.850	0.003	0.003	0.000	0.000	0.000	0.000
90	B	145	LEU	0	0.066	0.028	31.989	0.003	0.003	0.000	0.000	0.000	0.000
91	B	146	LYS	1	0.861	0.910	27.788	0.118	0.118	0.000	0.000	0.000	0.000
92	B	147	PHE	0	0.043	0.024	31.826	0.003	0.003	0.000	0.000	0.000	0.000
93	B	148	GLN	0	0.010	-0.003	34.620	0.008	0.008	0.000	0.000	0.000	0.000
94	B	149	GLN	0	0.045	0.028	32.196	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	150	LEU	0	0.017	0.019	34.840	0.005	0.005	0.000	0.000	0.000	0.000
96	B	151	VAL	0	0.025	0.008	36.447	0.005	0.005	0.000	0.000	0.000	0.000
97	B	152	GLN	0	0.048	0.021	38.723	0.003	0.003	0.000	0.000	0.000	0.000
98	B	153	GLN	0	-0.027	-0.009	36.242	0.007	0.007	0.000	0.000	0.000	0.000
99	B	154	VAL	0	0.032	0.018	39.582	0.004	0.004	0.000	0.000	0.000	0.000
100	B	155	ALA	0	0.010	0.023	42.047	0.004	0.004	0.000	0.000	0.000	0.000
101	B	156	LEU	0	0.022	0.002	40.798	0.003	0.003	0.000	0.000	0.000	0.000
102	B	157	GLY	0	0.031	0.021	43.246	0.003	0.003	0.000	0.000	0.000	0.000
103	B	158	THR	0	-0.025	-0.039	44.556	0.003	0.003	0.000	0.000	0.000	0.000
104	B	159	LEU	0	0.026	0.012	47.352	0.002	0.002	0.000	0.000	0.000	0.000
105	B	160	LEU	0	-0.020	-0.004	45.404	0.002	0.002	0.000	0.000	0.000	0.000
106	B	161	HIS	0	0.037	0.015	48.558	0.002	0.002	0.000	0.000	0.000	0.000
107	B	162	CYS	0	-0.027	-0.029	50.338	0.001	0.001	0.000	0.000	0.000	0.000
108	B	163	GLN	0	-0.031	-0.016	50.582	0.002	0.002	0.000	0.000	0.000	0.000
109	B	164	ASN	0	-0.063	-0.018	52.528	0.001	0.001	0.000	0.000	0.000	0.000
110	B	165	LEU	0	-0.031	-0.007	54.269	0.001	0.001	0.000	0.000	0.000	0.000
111	B	166	LYS	1	0.895	0.943	56.688	0.027	0.027	0.000	0.000	0.000	0.000
112	B	167	ASP	-1	-0.775	-0.869	59.231	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	168	GLN	0	-0.046	-0.011	61.913	0.000	0.000	0.000	0.000	0.000	0.000
114	B	169	LEU	0	0.034	0.005	65.267	0.000	0.000	0.000	0.000	0.000	0.000
115	B	170	SER	0	-0.023	-0.007	67.857	0.000	0.000	0.000	0.000	0.000	0.000
116	B	171	THR	0	-0.003	-0.005	66.987	0.000	0.000	0.000	0.000	0.000	0.000
117	B	172	TYR	0	-0.041	-0.018	62.473	0.000	0.000	0.000	0.000	0.000	0.000
118	B	173	SER	0	-0.028	-0.022	60.980	0.001	0.001	0.000	0.000	0.000	0.000
119	B	174	LYS	1	0.836	0.901	58.710	0.030	0.030	0.000	0.000	0.000	0.000
120	B	175	GLY	0	-0.017	-0.020	57.365	0.001	0.001	0.000	0.000	0.000	0.000
121	B	176	PHE	0	-0.023	-0.012	54.052	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	177	LEU	0	-0.003	0.015	49.077	0.001	0.001	0.000	0.000	0.000	0.000
123	B	178	ASN	0	-0.010	-0.031	50.134	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	179	SER	0	-0.004	-0.015	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	180	SER	0	-0.073	-0.030	45.502	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	181	GLU	-1	-0.786	-0.888	46.489	-0.039	-0.039	0.000	0.000	0.000	0.000
127	B	182	LEU	0	-0.006	-0.005	44.472	0.000	0.000	0.000	0.000	0.000	0.000
128	B	183	SER	0	-0.063	-0.052	42.339	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	184	GLU	-1	-0.747	-0.870	42.435	-0.055	-0.055	0.000	0.000	0.000	0.000
130	B	185	LEU	0	-0.005	0.019	44.794	0.003	0.003	0.000	0.000	0.000	0.000
131	B	186	PRO	0	-0.007	-0.006	42.844	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	187	ALA	0	-0.021	-0.007	38.325	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	188	GLY	0	0.024	0.013	40.084	0.003	0.003	0.000	0.000	0.000	0.000
134	B	189	PRO	0	0.017	-0.008	39.182	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	190	GLU	-1	-0.874	-0.912	35.821	-0.043	-0.043	0.000	0.000	0.000	0.000
136	B	191	ARG	1	0.663	0.810	33.920	0.052	0.052	0.000	0.000	0.000	0.000
137	B	192	GLU	-1	-0.868	-0.939	34.146	-0.037	-0.037	0.000	0.000	0.000	0.000
138	B	193	GLY	0	-0.040	-0.001	36.239	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	194	SER	0	-0.011	-0.019	38.406	0.002	0.002	0.000	0.000	0.000	0.000
140	B	195	LEU	0	0.034	0.003	38.366	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	196	LYS	1	0.831	0.898	38.349	0.054	0.054	0.000	0.000	0.000	0.000
142	B	197	ASP	-1	-0.794	-0.857	34.907	-0.072	-0.072	0.000	0.000	0.000	0.000
143	B	198	GLN	0	0.029	0.005	33.710	-0.012	-0.012	0.000	0.000	0.000	0.000
144	B	199	LEU	0	0.003	0.004	33.844	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	200	ALA	0	-0.008	-0.003	32.702	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	201	LEU	0	-0.020	0.003	28.577	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	202	ALA	0	-0.007	0.005	29.124	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	203	ILE	0	0.033	0.023	30.126	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	204	GLY	0	0.033	-0.001	27.413	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	205	LYS	1	0.730	0.867	22.168	0.185	0.185	0.000	0.000	0.000	0.000
151	B	206	LEU	0	-0.030	-0.017	25.869	-0.016	-0.016	0.000	0.000	0.000	0.000
152	B	207	GLY	0	-0.101	-0.059	27.924	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	208	GLU	-1	-0.741	-0.828	28.664	-0.125	-0.125	0.000	0.000	0.000	0.000
154	B	209	ASN	0	-0.001	-0.023	32.394	0.000	0.000	0.000	0.000	0.000	0.000
155	B	210	MET	0	-0.055	-0.031	32.275	0.001	0.001	0.000	0.000	0.000	0.000
156	B	211	ILE	0	0.013	0.013	37.259	0.002	0.002	0.000	0.000	0.000	0.000
157	B	212	LEU	0	0.029	0.027	39.816	0.000	0.000	0.000	0.000	0.000	0.000
158	B	213	LYS	1	0.826	0.932	42.631	0.062	0.062	0.000	0.000	0.000	0.000
159	B	214	ARG	1	0.770	0.854	45.803	0.053	0.053	0.000	0.000	0.000	0.000
160	B	215	ALA	0	0.018	0.008	47.713	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	216	ALA	0	-0.007	-0.004	49.808	0.002	0.002	0.000	0.000	0.000	0.000
162	B	217	TRP	0	0.022	0.014	52.333	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	218	VAL	0	0.008	-0.008	54.549	0.001	0.001	0.000	0.000	0.000	0.000
164	B	219	LYS	1	0.784	0.887	56.510	0.024	0.024	0.000	0.000	0.000	0.000
165	B	220	VAL	0	0.011	0.000	59.152	0.000	0.000	0.000	0.000	0.000	0.000
166	B	221	PRO	0	0.026	0.048	62.211	0.000	0.000	0.000	0.000	0.000	0.000
167	B	222	ALA	0	0.023	-0.017	64.997	0.000	0.000	0.000	0.000	0.000	0.000
168	B	223	GLY	0	0.015	0.019	67.139	0.001	0.001	0.000	0.000	0.000	0.000
169	B	224	PHE	0	0.024	0.015	65.406	0.000	0.000	0.000	0.000	0.000	0.000
170	B	225	TYR	0	-0.045	-0.043	61.235	0.000	0.000	0.000	0.000	0.000	0.000
171	B	226	VAL	0	-0.003	-0.006	57.776	0.000	0.000	0.000	0.000	0.000	0.000
172	B	227	GLY	0	0.024	0.028	59.571	0.000	0.000	0.000	0.000	0.000	0.000
173	B	228	SER	0	-0.045	-0.019	54.622	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	229	TYR	0	-0.021	-0.020	53.435	0.001	0.001	0.000	0.000	0.000	0.000
175	B	230	VAL	0	0.014	0.005	47.549	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	231	HIS	0	0.020	0.030	50.503	0.000	0.000	0.000	0.000	0.000	0.000
177	B	232	GLY	0	0.007	-0.008	47.690	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	233	ALA	0	-0.006	-0.005	45.808	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	234	MET	0	-0.047	-0.016	40.055	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	235	HIS	0	0.017	0.013	40.220	0.003	0.003	0.000	0.000	0.000	0.000
181	B	236	SER	0	0.034	0.008	38.468	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	237	PRO	0	0.016	0.001	38.456	0.002	0.002	0.000	0.000	0.000	0.000
183	B	238	SER	0	-0.015	-0.012	36.255	0.001	0.001	0.000	0.000	0.000	0.000
184	B	239	LEU	0	-0.119	-0.045	36.601	0.000	0.000	0.000	0.000	0.000	0.000
185	B	240	HIS	0	0.060	0.019	40.198	0.002	0.002	0.000	0.000	0.000	0.000
186	B	241	ASN	0	-0.023	-0.020	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	242	LEU	0	-0.051	-0.002	41.367	0.000	0.000	0.000	0.000	0.000	0.000
188	B	243	VAL	0	-0.001	0.002	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	244	LEU	0	0.002	0.002	40.321	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	245	GLY	0	0.056	0.017	44.313	0.000	0.000	0.000	0.000	0.000	0.000
191	B	246	LYS	1	0.816	0.909	44.998	0.069	0.069	0.000	0.000	0.000	0.000
192	B	247	TYR	0	-0.026	-0.030	46.813	0.000	0.000	0.000	0.000	0.000	0.000
193	B	248	GLY	0	0.023	0.003	50.037	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	249	ALA	0	-0.031	-0.003	51.831	0.000	0.000	0.000	0.000	0.000	0.000
195	B	250	LEU	0	-0.007	-0.011	54.075	0.000	0.000	0.000	0.000	0.000	0.000
196	B	251	VAL	0	0.003	-0.007	57.473	0.000	0.000	0.000	0.000	0.000	0.000
197	B	252	ILE	0	-0.010	0.014	60.536	0.000	0.000	0.000	0.000	0.000	0.000
198	B	253	CYS	0	-0.051	-0.031	63.050	0.000	0.000	0.000	0.000	0.000	0.000
199	B	254	GLU	-1	-0.871	-0.933	66.302	-0.020	-0.020	0.000	0.000	0.000	0.000
200	B	255	THR	0	-0.032	-0.057	67.692	0.000	0.000	0.000	0.000	0.000	0.000
201	B	256	SER	0	0.028	0.014	70.190	0.000	0.000	0.000	0.000	0.000	0.000
202	B	257	GLU	-1	-0.874	-0.924	69.555	-0.017	-0.017	0.000	0.000	0.000	0.000
203	B	258	LEU	0	-0.026	-0.008	67.610	0.000	0.000	0.000	0.000	0.000	0.000
204	B	259	LYS	1	1.032	0.998	58.526	0.023	0.023	0.000	0.000	0.000	0.000
205	B	260	ALA	0	-0.085	-0.044	62.717	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	261	ASN	0	-0.013	-0.008	63.717	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	262	LEU	0	0.036	0.028	64.462	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	263	ALA	0	0.009	0.023	59.325	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	264	ASP	-1	-0.776	-0.872	60.299	-0.031	-0.031	0.000	0.000	0.000	0.000
210	B	265	LEU	0	0.008	0.018	61.674	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	266	GLY	0	0.033	0.004	60.975	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	267	ARG	1	0.825	0.901	55.844	0.032	0.032	0.000	0.000	0.000	0.000
213	B	268	ARG	1	0.861	0.919	58.748	0.028	0.028	0.000	0.000	0.000	0.000
214	B	269	LEU	0	0.030	0.022	61.395	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	270	GLY	0	0.039	0.016	57.872	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	271	GLN	0	-0.023	-0.030	57.013	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	272	HIS	0	0.048	0.019	58.479	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	273	VAL	0	0.015	0.011	58.365	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	274	VAL	0	-0.044	-0.034	54.114	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	275	GLY	0	-0.041	-0.019	56.932	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	276	MET	0	0.024	0.014	58.871	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	277	ALA	0	-0.071	-0.018	59.001	0.001	0.001	0.000	0.000	0.000	0.000
223	B	278	PRO	0	0.022	0.033	60.722	0.000	0.000	0.000	0.000	0.000	0.000
224	B	279	LEU	0	-0.031	-0.023	61.749	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	280	SER	0	-0.042	-0.019	64.332	0.001	0.001	0.000	0.000	0.000	0.000
226	B	281	VAL	0	0.034	0.013	66.603	0.000	0.000	0.000	0.000	0.000	0.000
227	B	282	GLY	0	0.000	0.005	68.418	0.000	0.000	0.000	0.000	0.000	0.000
228	B	283	SER	0	-0.018	-0.043	71.992	0.000	0.000	0.000	0.000	0.000	0.000
229	B	284	LEU	0	-0.022	-0.022	73.886	0.000	0.000	0.000	0.000	0.000	0.000
230	B	285	ASP	-1	-0.900	-0.919	76.519	-0.019	-0.019	0.000	0.000	0.000	0.000
231	B	286	ASP	-1	-0.918	-0.955	75.450	-0.023	-0.023	0.000	0.000	0.000	0.000
232	B	287	GLU	-1	-0.911	-0.958	77.552	-0.020	-0.020	0.000	0.000	0.000	0.000
233	B	288	PRO	0	-0.024	-0.022	75.232	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	289	GLY	0	0.004	0.014	73.870	0.000	0.000	0.000	0.000	0.000	0.000
235	B	290	GLY	0	-0.037	-0.018	73.278	0.000	0.000	0.000	0.000	0.000	0.000
236	B	291	GLU	-1	-0.955	-1.000	68.411	-0.031	-0.031	0.000	0.000	0.000	0.000
237	B	292	ALA	0	-0.023	-0.006	67.852	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	293	GLU	-1	-0.780	-0.840	69.258	-0.027	-0.027	0.000	0.000	0.000	0.000
239	B	294	THR	0	0.003	-0.018	65.916	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	295	LYS	1	0.796	0.890	67.243	0.024	0.024	0.000	0.000	0.000	0.000
241	B	296	MET	0	-0.006	-0.003	63.464	0.000	0.000	0.000	0.000	0.000	0.000
242	B	297	LEU	0	-0.020	-0.005	67.718	0.000	0.000	0.000	0.000	0.000	0.000
243	B	298	SER	0	0.040	0.018	70.802	0.001	0.001	0.000	0.000	0.000	0.000
244	B	299	GLN	0	-0.027	-0.029	64.800	0.000	0.000	0.000	0.000	0.000	0.000
245	B	300	PRO	0	0.003	0.010	69.402	0.000	0.000	0.000	0.000	0.000	0.000
246	B	301	TYR	0	0.005	-0.009	65.239	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	302	LEU	0	-0.003	-0.012	60.210	0.000	0.000	0.000	0.000	0.000	0.000
248	B	303	LEU	0	-0.098	-0.055	61.822	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	304	ASP	-1	-0.823	-0.895	65.903	-0.025	-0.025	0.000	0.000	0.000	0.000
250	B	305	PRO	0	-0.016	-0.006	68.211	0.001	0.001	0.000	0.000	0.000	0.000
251	B	306	SER	0	-0.056	-0.035	70.757	0.000	0.000	0.000	0.000	0.000	0.000
252	B	307	ILE	0	-0.048	-0.005	71.893	0.001	0.001	0.000	0.000	0.000	0.000
253	B	308	THR	0	0.030	0.014	71.891	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	309	LEU	0	-0.018	-0.016	65.631	0.000	0.000	0.000	0.000	0.000	0.000
255	B	310	GLY	0	-0.001	-0.006	69.591	0.000	0.000	0.000	0.000	0.000	0.000
256	B	311	GLN	0	0.039	0.013	72.276	0.000	0.000	0.000	0.000	0.000	0.000
257	B	312	TYR	0	-0.027	0.002	66.374	0.000	0.000	0.000	0.000	0.000	0.000
258	B	313	VAL	0	-0.030	-0.026	68.060	0.000	0.000	0.000	0.000	0.000	0.000
259	B	314	GLN	0	0.056	0.036	70.399	0.000	0.000	0.000	0.000	0.000	0.000
260	B	315	PRO	0	-0.051	-0.035	73.616	0.001	0.001	0.000	0.000	0.000	0.000
261	B	316	HIS	0	-0.062	-0.029	68.956	0.000	0.000	0.000	0.000	0.000	0.000
262	B	317	GLY	0	0.030	0.029	71.467	0.000	0.000	0.000	0.000	0.000	0.000
263	B	318	VAL	0	-0.064	-0.023	67.293	0.000	0.000	0.000	0.000	0.000	0.000
264	B	319	SER	0	0.055	0.036	70.541	0.000	0.000	0.000	0.000	0.000	0.000
265	B	320	VAL	0	-0.005	-0.024	65.613	0.000	0.000	0.000	0.000	0.000	0.000
266	B	321	VAL	0	-0.004	0.003	66.577	0.000	0.000	0.000	0.000	0.000	0.000
267	B	322	ASP	-1	-0.782	-0.854	63.322	-0.029	-0.029	0.000	0.000	0.000	0.000
268	B	323	PHE	0	-0.023	-0.011	60.396	0.000	0.000	0.000	0.000	0.000	0.000
269	B	324	VAL	0	-0.028	-0.017	55.153	0.000	0.000	0.000	0.000	0.000	0.000
270	B	325	ARG	1	0.839	0.910	54.825	0.044	0.044	0.000	0.000	0.000	0.000
271	B	326	PHE	0	-0.043	-0.021	49.347	0.000	0.000	0.000	0.000	0.000	0.000
272	B	327	GLU	-1	-0.774	-0.863	50.551	-0.051	-0.051	0.000	0.000	0.000	0.000
273	B	328	CYS	0	-0.035	-0.016	44.583	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	329	GLY	0	0.006	0.007	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	330	GLU	-1	-0.769	-0.858	47.416	-0.048	-0.048	0.000	0.000	0.000	0.000
276	B	331	GLY	0	-0.014	-0.013	50.486	-0.002	-0.002	0.000	0.000	0.000	0.000

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