FMO DATABASE

FMODB ID: 7228K

Calculation Name: 5MII-B-Xray372

Preferred Name:

Target Type:

Ligand Name: o-benzylsulfonyl-serine

ligand 3-letter code: SEB

PDB ID: 5MII

Chain ID: B

ChEMBL ID:

UniProt ID: D5GA36

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4523687.299911
FMO2-HF: Nuclear repulsion	4408662.347924
FMO2-HF: Total energy	-115024.951987
FMO2-MP2: Total energy	-115367.505032

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:34:GLN)

Summations of interaction energy for fragment #1(B:34:GLN)

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.
0.399	3.243	0.013	-1.023	-1.834	0

Interaction energy analysis for fragmet #1(B:34:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.021

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].
3	B	36	ASP	-1	-0.888	-0.929	3.544	-1.136	0.519	0.007	-0.778	-0.884
4	B	37	PRO	0	0.037	-0.010	5.731	0.861	0.861	0.000	0.000	0.000
5	B	38	ILE	0	0.017	0.018	8.012	0.358	0.358	0.000	0.000	0.000
6	B	39	THR	0	0.003	-0.013	7.144	0.232	0.232	0.000	0.000	0.000
7	B	40	GLN	0	-0.016	-0.015	4.370	2.678	2.848	-0.001	-0.014	-0.155
8	B	41	ALA	0	0.025	0.027	7.782	0.178	0.178	0.000	0.000	0.000
9	B	42	TYR	0	-0.007	-0.008	11.319	-0.077	-0.077	0.000	0.000	0.000
10	B	43	ALA	0	-0.008	-0.023	8.268	-0.037	-0.037	0.000	0.000	0.000
11	B	44	ASP	-1	-0.851	-0.925	9.642	2.702	2.702	0.000	0.000	0.000
12	B	45	ALA	0	-0.027	0.052	11.720	-0.196	-0.196	0.000	0.000	0.000
13	B	46	ILE	0	-0.114	-0.057	11.284	-0.152	-0.152	0.000	0.000	0.000
14	B	47	SER	0	-0.067	-0.091	11.604	-0.093	-0.093	0.000	0.000	0.000
15	B	48	SER	0	-0.021	-0.005	13.358	-0.102	-0.102	0.000	0.000	0.000
16	B	49	ARG	1	0.910	0.961	17.050	-1.005	-1.005	0.000	0.000	0.000
17	B	50	PRO	0	0.024	0.026	17.441	0.099	0.099	0.000	0.000	0.000
18	B	51	SER	0	0.011	-0.001	17.948	-0.027	-0.027	0.000	0.000	0.000
19	B	52	LEU	0	0.003	-0.010	19.299	-0.077	-0.077	0.000	0.000	0.000
20	B	53	PHE	0	-0.066	-0.027	19.536	-0.081	-0.081	0.000	0.000	0.000
21	B	54	ALA	0	0.059	0.033	22.467	0.009	0.009	0.000	0.000	0.000
22	B	55	PHE	0	-0.053	-0.003	24.778	-0.024	-0.024	0.000	0.000	0.000
23	B	56	PRO	0	-0.014	-0.015	28.539	0.011	0.011	0.000	0.000	0.000
24	B	57	LEU	0	0.008	-0.014	26.862	0.013	0.013	0.000	0.000	0.000
25	B	58	PRO	0	0.021	0.017	27.540	-0.025	-0.025	0.000	0.000	0.000
26	B	59	GLU	-1	-0.926	-0.968	30.617	0.228	0.228	0.000	0.000	0.000
27	B	60	ILE	0	-0.026	-0.003	30.411	-0.012	-0.012	0.000	0.000	0.000
28	B	61	ARG	1	0.821	0.892	28.493	-0.312	-0.312	0.000	0.000	0.000
29	B	62	ASP	-1	-0.704	-0.801	27.718	0.303	0.303	0.000	0.000	0.000
30	B	63	GLY	0	-0.010	-0.014	27.878	-0.015	-0.015	0.000	0.000	0.000
31	B	64	TYR	0	-0.042	-0.027	26.948	0.011	0.011	0.000	0.000	0.000
32	B	65	GLN	0	-0.008	-0.019	20.811	0.057	0.057	0.000	0.000	0.000
33	B	66	SER	0	0.025	0.009	24.265	0.021	0.021	0.000	0.000	0.000
34	B	67	ASN	0	-0.028	-0.014	26.467	-0.012	-0.012	0.000	0.000	0.000
35	B	68	VAL	0	-0.019	-0.003	28.781	-0.023	-0.023	0.000	0.000	0.000
36	B	69	SER	0	0.004	-0.026	28.048	0.019	0.019	0.000	0.000	0.000
37	B	70	ASP	-1	-0.942	-0.958	28.549	0.064	0.064	0.000	0.000	0.000
38	B	71	PRO	0	-0.027	-0.004	30.335	0.000	0.000	0.000	0.000	0.000
39	B	72	SER	0	0.051	0.031	31.087	-0.006	-0.006	0.000	0.000	0.000
40	B	73	THR	0	-0.038	-0.021	30.767	-0.012	-0.012	0.000	0.000	0.000
41	B	74	GLU	-1	-0.926	-0.949	32.952	0.057	0.057	0.000	0.000	0.000
42	B	75	PHE	0	-0.019	-0.029	31.653	-0.008	-0.008	0.000	0.000	0.000
43	B	76	THR	0	-0.057	-0.021	36.669	0.008	0.008	0.000	0.000	0.000
44	B	77	THR	0	0.051	0.003	36.826	0.006	0.006	0.000	0.000	0.000
45	B	78	LYS	1	0.913	0.974	38.748	-0.067	-0.067	0.000	0.000	0.000
46	B	79	ILE	0	0.013	-0.003	39.262	0.004	0.004	0.000	0.000	0.000
47	B	80	LEU	0	-0.049	-0.014	39.657	-0.008	-0.008	0.000	0.000	0.000
48	B	81	SER	0	-0.004	0.008	40.673	0.010	0.010	0.000	0.000	0.000
49	B	82	LEU	0	0.008	-0.002	40.030	-0.008	-0.008	0.000	0.000	0.000
50	B	83	PRO	0	0.004	0.022	43.451	0.007	0.007	0.000	0.000	0.000
51	B	84	VAL	0	0.013	-0.004	41.834	-0.006	-0.006	0.000	0.000	0.000
52	B	85	GLY	0	0.049	0.016	41.105	0.007	0.007	0.000	0.000	0.000
53	B	86	PRO	0	-0.007	-0.007	39.498	-0.003	-0.003	0.000	0.000	0.000
54	B	87	THR	0	-0.003	-0.007	39.641	0.000	0.000	0.000	0.000	0.000
55	B	88	GLY	0	-0.015	0.004	42.606	0.000	0.000	0.000	0.000	0.000
56	B	89	ASN	0	-0.035	-0.026	40.930	-0.011	-0.011	0.000	0.000	0.000
57	B	90	VAL	0	-0.033	-0.003	37.138	0.010	0.010	0.000	0.000	0.000
58	B	91	THR	0	0.017	0.010	36.994	-0.012	-0.012	0.000	0.000	0.000
59	B	92	ALA	0	-0.006	-0.001	36.149	0.007	0.007	0.000	0.000	0.000
60	B	93	TYR	0	-0.031	-0.017	34.511	-0.007	-0.007	0.000	0.000	0.000
61	B	94	LEU	0	-0.014	0.000	35.559	-0.002	-0.002	0.000	0.000	0.000
62	B	95	TYR	0	0.004	-0.008	32.053	0.004	0.004	0.000	0.000	0.000
63	B	96	LYS	1	0.909	0.960	35.865	-0.051	-0.051	0.000	0.000	0.000
64	B	97	PRO	0	0.039	0.036	35.417	0.007	0.007	0.000	0.000	0.000
65	B	98	VAL	0	-0.009	0.000	37.174	-0.002	-0.002	0.000	0.000	0.000
66	B	99	SER	0	-0.009	0.004	40.115	-0.007	-0.007	0.000	0.000	0.000
67	B	107	ASP	-1	-0.926	-0.972	45.049	-0.006	-0.006	0.000	0.000	0.000
68	B	108	LEU	0	-0.072	-0.021	43.875	0.006	0.006	0.000	0.000	0.000
69	B	109	LEU	0	-0.035	-0.020	38.698	-0.005	-0.005	0.000	0.000	0.000
70	B	110	PRO	0	0.031	0.015	35.996	0.003	0.003	0.000	0.000	0.000
71	B	111	VAL	0	-0.002	0.000	35.715	0.007	0.007	0.000	0.000	0.000
72	B	112	ILE	0	0.010	0.012	29.230	-0.006	-0.006	0.000	0.000	0.000
73	B	113	ALA	0	0.012	0.016	32.684	0.012	0.012	0.000	0.000	0.000
74	B	114	TYR	0	-0.078	-0.077	22.914	-0.015	-0.015	0.000	0.000	0.000
75	B	115	PHE	0	0.017	-0.007	27.934	0.009	0.009	0.000	0.000	0.000
76	B	116	HIS	1	0.858	0.932	25.277	-0.282	-0.282	0.000	0.000	0.000
77	B	117	GLY	0	0.034	0.032	22.205	-0.010	-0.010	0.000	0.000	0.000
78	B	118	GLY	0	0.042	0.027	21.378	-0.003	-0.003	0.000	0.000	0.000
79	B	119	GLY	0	0.047	0.010	21.648	-0.005	-0.005	0.000	0.000	0.000
80	B	120	TRP	0	0.030	0.011	22.635	0.003	0.003	0.000	0.000	0.000
81	B	121	VAL	0	-0.048	-0.002	24.692	-0.028	-0.028	0.000	0.000	0.000
82	B	122	PHE	0	0.016	0.006	23.586	-0.020	-0.020	0.000	0.000	0.000
83	B	123	GLY	0	0.018	0.007	25.852	-0.006	-0.006	0.000	0.000	0.000
84	B	124	GLY	0	0.026	0.009	26.375	-0.017	-0.017	0.000	0.000	0.000
85	B	125	PRO	0	0.006	0.000	28.171	0.009	0.009	0.000	0.000	0.000
86	B	126	LYS	1	0.868	0.936	29.357	-0.226	-0.226	0.000	0.000	0.000
87	B	127	SER	0	-0.049	-0.086	24.430	0.007	0.007	0.000	0.000	0.000
88	B	128	TYR	0	-0.050	-0.035	21.559	0.026	0.026	0.000	0.000	0.000
89	B	129	ARG	1	0.988	1.013	25.445	-0.228	-0.228	0.000	0.000	0.000
90	B	130	GLY	0	0.061	0.044	23.786	-0.027	-0.027	0.000	0.000	0.000
91	B	131	LEU	0	0.030	0.019	21.413	-0.031	-0.031	0.000	0.000	0.000
92	B	132	ILE	0	-0.013	-0.009	23.806	-0.034	-0.034	0.000	0.000	0.000
93	B	133	THR	0	-0.001	-0.008	27.377	-0.025	-0.025	0.000	0.000	0.000
94	B	134	ASN	0	0.053	0.022	22.029	-0.034	-0.034	0.000	0.000	0.000
95	B	135	LEU	0	-0.019	-0.010	24.870	-0.027	-0.027	0.000	0.000	0.000
96	B	136	ILE	0	-0.007	0.010	27.334	-0.019	-0.019	0.000	0.000	0.000
97	B	137	ARG	1	0.846	0.935	24.749	-0.022	-0.022	0.000	0.000	0.000
98	B	138	GLU	-1	-0.886	-0.951	25.198	-0.079	-0.079	0.000	0.000	0.000
99	B	139	SER	0	-0.102	-0.058	28.653	-0.015	-0.015	0.000	0.000	0.000
100	B	140	GLY	0	-0.016	-0.010	30.800	-0.008	-0.008	0.000	0.000	0.000
101	B	141	ALA	0	-0.057	-0.022	32.930	0.001	0.001	0.000	0.000	0.000
102	B	142	ALA	0	0.010	-0.006	33.868	0.008	0.008	0.000	0.000	0.000
103	B	143	VAL	0	-0.011	-0.001	30.216	-0.002	-0.002	0.000	0.000	0.000
104	B	144	PHE	0	-0.021	-0.016	33.254	0.006	0.006	0.000	0.000	0.000
105	B	145	PHE	0	0.009	0.000	27.614	0.005	0.005	0.000	0.000	0.000
106	B	146	VAL	0	0.026	0.006	32.089	-0.001	-0.001	0.000	0.000	0.000
107	B	147	ASP	-1	-0.922	-0.976	31.885	0.223	0.223	0.000	0.000	0.000
108	B	148	TYR	0	-0.050	-0.026	26.869	0.004	0.004	0.000	0.000	0.000
109	B	149	THR	0	-0.037	-0.022	32.732	0.009	0.009	0.000	0.000	0.000
110	B	150	LEU	0	-0.021	0.005	28.396	0.002	0.002	0.000	0.000	0.000
111	B	151	THR	0	-0.031	0.003	28.353	-0.006	-0.006	0.000	0.000	0.000
112	B	152	PRO	0	0.042	-0.004	30.445	0.018	0.018	0.000	0.000	0.000
113	B	153	LYS	1	0.926	0.973	32.766	-0.196	-0.196	0.000	0.000	0.000
114	B	154	VAL	0	-0.024	-0.010	33.812	-0.018	-0.018	0.000	0.000	0.000
115	B	155	ALA	0	0.052	0.009	32.604	0.020	0.020	0.000	0.000	0.000
116	B	156	TYR	0	-0.043	0.008	31.210	-0.014	-0.014	0.000	0.000	0.000
117	B	157	PRO	0	0.024	0.003	33.163	-0.002	-0.002	0.000	0.000	0.000
118	B	158	VAL	0	-0.006	-0.021	34.988	-0.009	-0.009	0.000	0.000	0.000
119	B	159	PRO	0	0.023	0.012	31.352	-0.010	-0.010	0.000	0.000	0.000
120	B	160	ASN	0	0.034	-0.007	30.615	0.003	0.003	0.000	0.000	0.000
121	B	161	GLU	-1	-0.782	-0.860	33.529	0.081	0.081	0.000	0.000	0.000
122	B	162	GLN	0	-0.031	-0.009	35.705	0.000	0.000	0.000	0.000	0.000
123	B	163	CYS	0	-0.035	-0.002	32.440	-0.005	-0.005	0.000	0.000	0.000
124	B	164	TYR	0	0.034	-0.012	34.994	-0.009	-0.009	0.000	0.000	0.000
125	B	165	ALA	0	0.010	-0.012	37.188	-0.009	-0.009	0.000	0.000	0.000
126	B	166	ALA	0	-0.038	-0.014	36.858	-0.007	-0.007	0.000	0.000	0.000
127	B	167	VAL	0	0.007	0.001	35.512	-0.006	-0.006	0.000	0.000	0.000
128	B	168	GLN	0	0.009	0.000	38.495	-0.013	-0.013	0.000	0.000	0.000
129	B	169	TRP	0	0.024	0.015	41.838	-0.005	-0.005	0.000	0.000	0.000
130	B	170	LEU	0	-0.013	-0.014	37.718	-0.005	-0.005	0.000	0.000	0.000
131	B	171	LEU	0	-0.033	-0.029	40.770	-0.006	-0.006	0.000	0.000	0.000
132	B	172	GLU	-1	-0.925	-0.946	43.185	0.038	0.038	0.000	0.000	0.000
133	B	173	HIS	0	-0.077	-0.052	45.191	-0.003	-0.003	0.000	0.000	0.000
134	B	174	GLY	0	0.012	-0.006	43.020	0.001	0.001	0.000	0.000	0.000
135	B	175	GLU	-1	-0.854	-0.922	43.823	0.014	0.014	0.000	0.000	0.000
136	B	176	LYS	1	0.888	0.956	46.230	-0.043	-0.043	0.000	0.000	0.000
137	B	177	LEU	0	-0.090	-0.052	42.691	0.004	0.004	0.000	0.000	0.000
138	B	178	GLY	0	0.001	0.000	43.744	0.003	0.003	0.000	0.000	0.000
139	B	179	VAL	0	-0.019	-0.004	39.418	-0.002	-0.002	0.000	0.000	0.000
140	B	180	ASP	-1	-0.750	-0.850	41.212	0.000	0.000	0.000	0.000	0.000
141	B	181	PRO	0	-0.040	-0.017	40.286	-0.002	-0.002	0.000	0.000	0.000
142	B	182	THR	0	-0.041	-0.042	40.309	-0.002	-0.002	0.000	0.000	0.000
143	B	183	ASN	0	-0.066	-0.041	38.274	-0.013	-0.013	0.000	0.000	0.000
144	B	184	MET	0	0.035	0.026	35.094	0.005	0.005	0.000	0.000	0.000
145	B	185	GLY	0	-0.015	-0.017	31.897	-0.011	-0.011	0.000	0.000	0.000
146	B	186	PHE	0	-0.017	-0.015	29.858	0.013	0.013	0.000	0.000	0.000
147	B	187	GLY	0	0.028	0.011	26.385	-0.020	-0.020	0.000	0.000	0.000
148	B	188	GLY	0	0.052	0.029	24.726	0.012	0.012	0.000	0.000	0.000
149	B	189	ASP	-1	-0.754	-0.825	19.685	0.310	0.310	0.000	0.000	0.000
150	B	190	SEB	0	0.025	0.006	17.432	-0.041	-0.041	0.000	0.000	0.000
151	B	191	ALA	0	0.015	0.019	20.402	-0.043	-0.043	0.000	0.000	0.000
152	B	192	GLY	0	0.075	0.044	23.543	-0.037	-0.037	0.000	0.000	0.000
153	B	193	GLY	0	-0.031	-0.021	23.105	-0.039	-0.039	0.000	0.000	0.000
154	B	194	GLU	-1	-0.803	-0.920	24.124	0.167	0.167	0.000	0.000	0.000
155	B	195	LEU	0	0.007	-0.010	25.770	-0.029	-0.029	0.000	0.000	0.000
156	B	196	SER	0	-0.010	-0.008	27.032	-0.024	-0.024	0.000	0.000	0.000
157	B	197	SER	0	-0.029	-0.023	26.700	-0.017	-0.017	0.000	0.000	0.000
158	B	198	SER	0	0.019	0.015	29.115	-0.017	-0.017	0.000	0.000	0.000
159	B	199	VAL	0	0.007	0.004	31.332	-0.012	-0.012	0.000	0.000	0.000
160	B	200	SER	0	-0.013	0.016	31.301	-0.015	-0.015	0.000	0.000	0.000
161	B	201	LEU	0	-0.017	0.001	32.640	-0.011	-0.011	0.000	0.000	0.000
162	B	202	LEU	0	-0.015	-0.014	34.569	-0.008	-0.008	0.000	0.000	0.000
163	B	203	SER	0	-0.087	-0.064	36.580	-0.003	-0.003	0.000	0.000	0.000
164	B	204	ILE	0	-0.013	0.012	35.269	-0.006	-0.006	0.000	0.000	0.000
165	B	205	LYS	1	0.808	0.887	36.920	-0.059	-0.059	0.000	0.000	0.000
166	B	206	ARG	1	0.753	0.843	39.840	-0.074	-0.074	0.000	0.000	0.000
167	B	207	LYS	1	0.893	0.957	42.233	-0.009	-0.009	0.000	0.000	0.000
168	B	208	THR	0	0.033	0.041	40.569	0.001	0.001	0.000	0.000	0.000
169	B	209	PRO	0	-0.028	-0.027	40.667	-0.002	-0.002	0.000	0.000	0.000
170	B	210	LEU	0	0.028	0.024	35.145	0.007	0.007	0.000	0.000	0.000
171	B	211	PRO	0	-0.016	0.011	33.023	-0.004	-0.004	0.000	0.000	0.000
172	B	212	LYS	1	0.832	0.901	35.181	0.024	0.024	0.000	0.000	0.000
173	B	213	PHE	0	-0.025	-0.015	26.582	-0.015	-0.015	0.000	0.000	0.000
174	B	214	GLN	0	0.067	0.038	27.203	0.035	0.035	0.000	0.000	0.000
175	B	215	VAL	0	-0.013	-0.012	22.895	-0.023	-0.023	0.000	0.000	0.000
176	B	216	LEU	0	-0.042	-0.018	22.549	0.031	0.031	0.000	0.000	0.000
177	B	217	ILE	0	0.024	0.006	17.673	-0.039	-0.039	0.000	0.000	0.000
178	B	218	TYR	0	0.025	0.015	13.973	0.085	0.085	0.000	0.000	0.000
179	B	219	PRO	0	-0.010	0.010	17.275	0.058	0.058	0.000	0.000	0.000
180	B	220	ALA	0	0.005	0.016	19.676	0.012	0.012	0.000	0.000	0.000
181	B	221	THR	0	0.004	-0.025	21.250	-0.041	-0.041	0.000	0.000	0.000
182	B	222	ASP	-1	-0.844	-0.936	22.571	0.095	0.095	0.000	0.000	0.000
183	B	223	LEU	0	-0.001	-0.011	22.619	0.030	0.030	0.000	0.000	0.000
184	B	224	ALA	0	-0.066	-0.016	24.397	0.021	0.021	0.000	0.000	0.000
185	B	225	CYS	0	-0.055	-0.032	21.947	-0.001	-0.001	0.000	0.000	0.000
186	B	226	GLU	-1	-0.860	-0.909	18.274	0.461	0.461	0.000	0.000	0.000
187	B	227	SER	0	-0.008	-0.007	16.066	-0.036	-0.036	0.000	0.000	0.000
188	B	228	ALA	0	-0.032	-0.032	14.237	0.078	0.078	0.000	0.000	0.000
189	B	229	THR	0	0.008	-0.036	10.916	-0.074	-0.074	0.000	0.000	0.000
190	B	230	PHE	0	0.048	0.006	11.369	0.290	0.290	0.000	0.000	0.000
191	B	231	LYS	1	0.917	0.950	12.942	0.023	0.023	0.000	0.000	0.000
192	B	232	GLU	-1	-0.958	-0.962	6.947	-0.671	-0.671	0.000	0.000	0.000
193	B	233	PHE	0	0.020	0.015	4.560	0.254	0.423	-0.001	-0.011	-0.156
194	B	234	PRO	0	0.019	0.030	8.790	0.107	0.107	0.000	0.000	0.000
195	B	235	ASN	0	0.022	-0.025	9.798	-0.324	-0.324	0.000	0.000	0.000
196	B	236	GLY	0	-0.006	0.000	6.506	0.310	0.310	0.000	0.000	0.000
197	B	237	PRO	0	0.030	0.015	5.139	-1.057	-0.924	-0.001	0.000	-0.132
198	B	238	GLY	0	0.003	-0.005	8.190	-0.140	-0.140	0.000	0.000	0.000
199	B	239	LEU	0	-0.038	-0.013	10.793	-0.427	-0.427	0.000	0.000	0.000
200	B	240	THR	0	0.006	0.021	11.630	0.131	0.131	0.000	0.000	0.000
201	B	241	THR	0	0.000	-0.020	13.430	-0.254	-0.254	0.000	0.000	0.000
202	B	242	ASP	-1	-0.885	-0.948	15.319	0.722	0.722	0.000	0.000	0.000
203	B	243	GLU	-1	-0.861	-0.943	15.703	1.102	1.102	0.000	0.000	0.000
204	B	244	ILE	0	-0.025	-0.008	15.005	-0.117	-0.117	0.000	0.000	0.000
205	B	245	ARG	1	0.886	0.951	17.962	-0.749	-0.749	0.000	0.000	0.000
206	B	246	PHE	0	0.020	0.017	21.460	-0.068	-0.068	0.000	0.000	0.000
207	B	247	ALA	0	0.033	0.015	21.914	-0.052	-0.052	0.000	0.000	0.000
208	B	248	ALA	0	0.031	0.019	23.200	-0.051	-0.051	0.000	0.000	0.000
209	B	249	SER	0	-0.107	-0.029	24.901	-0.051	-0.051	0.000	0.000	0.000
210	B	250	LEU	0	0.020	0.005	26.776	-0.032	-0.032	0.000	0.000	0.000
211	B	251	PHE	0	0.007	0.007	27.210	-0.025	-0.025	0.000	0.000	0.000
212	B	252	THR	0	-0.035	-0.044	27.879	-0.030	-0.030	0.000	0.000	0.000
213	B	253	PRO	0	0.023	0.019	29.819	0.009	0.009	0.000	0.000	0.000
214	B	254	ASP	-1	-0.867	-0.932	31.843	0.158	0.158	0.000	0.000	0.000
215	B	255	PRO	0	0.020	-0.011	29.838	-0.002	-0.002	0.000	0.000	0.000
216	B	256	LYS	1	0.926	0.956	30.781	-0.127	-0.127	0.000	0.000	0.000
217	B	257	SER	0	0.029	0.017	31.963	-0.008	-0.008	0.000	0.000	0.000
218	B	258	ARG	1	0.863	0.944	26.561	-0.291	-0.291	0.000	0.000	0.000
219	B	259	LEU	0	-0.014	-0.016	29.112	-0.006	-0.006	0.000	0.000	0.000
220	B	260	GLU	-1	-0.907	-0.929	31.223	0.101	0.101	0.000	0.000	0.000
221	B	261	ASP	-1	-0.791	-0.886	31.348	0.073	0.073	0.000	0.000	0.000
222	B	262	VAL	0	-0.016	-0.011	31.461	0.000	0.000	0.000	0.000	0.000
223	B	263	ALA	0	0.028	0.027	29.656	0.009	0.009	0.000	0.000	0.000
224	B	264	SER	0	0.000	0.029	26.992	0.028	0.028	0.000	0.000	0.000
225	B	265	PRO	0	0.040	0.025	26.936	-0.021	-0.021	0.000	0.000	0.000
226	B	266	GLY	0	-0.004	-0.016	25.855	-0.024	-0.024	0.000	0.000	0.000
227	B	267	ARG	1	0.810	0.885	26.452	-0.122	-0.122	0.000	0.000	0.000
228	B	268	ALA	0	0.028	0.029	29.624	-0.003	-0.003	0.000	0.000	0.000
229	B	269	SER	0	0.058	0.024	32.087	-0.012	-0.012	0.000	0.000	0.000
230	B	270	ASP	-1	-0.835	-0.930	32.909	-0.055	-0.055	0.000	0.000	0.000
231	B	271	GLU	-1	-1.003	-0.998	34.690	-0.013	-0.013	0.000	0.000	0.000
232	B	272	ASP	-1	-0.870	-0.938	35.794	0.011	0.011	0.000	0.000	0.000
233	B	273	LEU	0	-0.015	-0.016	29.213	-0.002	-0.002	0.000	0.000	0.000
234	B	274	ALA	0	-0.013	-0.001	32.780	-0.007	-0.007	0.000	0.000	0.000
235	B	275	LYS	1	0.873	0.941	34.637	0.005	0.005	0.000	0.000	0.000
236	B	276	PHE	0	-0.013	-0.018	29.030	0.010	0.010	0.000	0.000	0.000
237	B	277	PRO	0	0.009	0.031	31.243	-0.011	-0.011	0.000	0.000	0.000
238	B	278	GLU	-1	-0.892	-0.942	29.526	-0.128	-0.128	0.000	0.000	0.000
239	B	279	THR	0	-0.043	-0.036	25.157	0.020	0.020	0.000	0.000	0.000
240	B	280	LEU	0	-0.051	-0.020	21.045	-0.033	-0.033	0.000	0.000	0.000
241	B	281	ILE	0	-0.006	-0.001	19.093	0.036	0.036	0.000	0.000	0.000
242	B	282	VAL	0	0.003	0.006	15.879	-0.068	-0.068	0.000	0.000	0.000
243	B	283	VAL	0	-0.030	-0.012	13.381	0.110	0.110	0.000	0.000	0.000
244	B	284	ALA	0	0.035	0.019	10.018	-0.190	-0.190	0.000	0.000	0.000
245	B	285	GLU	-1	-0.868	-0.925	4.948	-4.285	-4.161	-0.001	-0.004	-0.118
246	B	286	VAL	0	0.011	0.020	3.450	-0.617	-0.119	0.012	-0.121	-0.389
247	B	287	ASP	-1	-0.742	-0.895	6.684	1.267	1.267	0.000	0.000	0.000
248	B	288	PRO	0	0.049	0.039	9.796	-0.414	-0.414	0.000	0.000	0.000
249	B	289	ILE	0	-0.031	0.014	11.951	-0.263	-0.263	0.000	0.000	0.000
250	B	290	ARG	1	0.874	0.943	8.529	0.186	0.186	0.000	0.000	0.000
251	B	291	GLN	0	-0.085	-0.069	13.779	-0.169	-0.169	0.000	0.000	0.000
252	B	292	GLN	0	0.072	0.048	15.666	-0.094	-0.094	0.000	0.000	0.000
253	B	293	GLY	0	0.076	0.038	18.053	-0.038	-0.038	0.000	0.000	0.000
254	B	294	GLU	-1	-0.834	-0.901	13.740	-0.560	-0.560	0.000	0.000	0.000
255	B	295	ASP	-1	-0.879	-0.939	18.405	-0.130	-0.130	0.000	0.000	0.000
256	B	296	PHE	0	-0.024	-0.009	21.061	-0.014	-0.014	0.000	0.000	0.000
257	B	297	GLY	0	0.071	0.012	21.874	-0.008	-0.008	0.000	0.000	0.000
258	B	298	ARG	1	0.931	0.961	16.752	0.361	0.361	0.000	0.000	0.000
259	B	299	ARG	1	0.792	0.904	23.784	0.022	0.022	0.000	0.000	0.000
260	B	300	LEU	0	0.021	0.009	25.808	0.002	0.002	0.000	0.000	0.000
261	B	301	GLN	0	-0.054	-0.031	22.920	-0.012	-0.012	0.000	0.000	0.000
262	B	302	LYS	1	0.916	0.962	27.584	0.113	0.113	0.000	0.000	0.000
263	B	303	LEU	0	-0.102	-0.048	29.429	0.004	0.004	0.000	0.000	0.000
264	B	304	GLY	0	0.010	0.019	31.222	0.009	0.009	0.000	0.000	0.000
265	B	305	VAL	0	-0.001	0.018	29.914	0.002	0.002	0.000	0.000	0.000
266	B	306	ARG	1	0.851	0.921	29.569	0.133	0.133	0.000	0.000	0.000
267	B	307	ALA	0	0.090	0.038	25.240	0.014	0.014	0.000	0.000	0.000
268	B	308	ALA	0	-0.054	-0.012	22.682	-0.030	-0.030	0.000	0.000	0.000
269	B	309	ILE	0	0.005	0.008	17.629	0.031	0.031	0.000	0.000	0.000
270	B	310	ILE	0	-0.003	0.002	15.524	-0.063	-0.063	0.000	0.000	0.000
271	B	311	ARG	1	0.844	0.897	9.367	1.098	1.098	0.000	0.000	0.000
272	B	312	VAL	0	-0.018	-0.003	10.367	-0.177	-0.177	0.000	0.000	0.000
273	B	313	LEU	0	-0.020	-0.029	5.965	0.312	0.312	0.000	0.000	0.000
274	B	314	GLY	0	0.010	0.004	4.436	0.011	0.107	-0.001	-0.090	-0.006
275	B	315	THR	0	-0.001	-0.005	5.266	1.094	1.093	-0.001	-0.005	0.006
276	B	316	ILE	0	0.038	0.013	6.647	0.202	0.202	0.000	0.000	0.000
277	B	317	HIS	0	-0.040	-0.041	8.757	-0.521	-0.521	0.000	0.000	0.000
278	B	318	GLY	0	0.034	0.012	12.327	0.133	0.133	0.000	0.000	0.000
279	B	319	PHE	0	0.001	-0.008	11.874	-0.097	-0.097	0.000	0.000	0.000
280	B	320	ALA	0	-0.009	-0.012	14.034	-0.083	-0.083	0.000	0.000	0.000
281	B	321	SER	0	-0.044	-0.030	17.524	-0.026	-0.026	0.000	0.000	0.000
282	B	322	ILE	0	-0.018	0.017	14.620	-0.012	-0.012	0.000	0.000	0.000
283	B	323	ASP	-1	-0.841	-0.935	17.062	0.318	0.318	0.000	0.000	0.000
284	B	324	VAL	0	-0.036	-0.025	14.467	-0.037	-0.037	0.000	0.000	0.000
285	B	325	LEU	0	-0.001	-0.003	10.980	-0.034	-0.034	0.000	0.000	0.000
286	B	326	SER	0	-0.020	0.007	13.908	-0.141	-0.141	0.000	0.000	0.000
287	B	327	GLU	-1	-0.933	-0.971	16.568	-0.022	-0.022	0.000	0.000	0.000
288	B	328	ALA	0	-0.031	0.005	11.151	-0.070	-0.070	0.000	0.000	0.000
289	B	329	PRO	0	0.010	-0.012	11.004	-0.018	-0.018	0.000	0.000	0.000
290	B	330	GLY	0	0.029	0.014	11.633	0.012	0.012	0.000	0.000	0.000
291	B	331	ALA	0	0.013	0.009	12.614	0.053	0.053	0.000	0.000	0.000
292	B	332	LYS	1	1.000	1.008	14.508	0.143	0.143	0.000	0.000	0.000
293	B	333	ALA	0	0.043	0.026	15.967	0.019	0.019	0.000	0.000	0.000
294	B	334	THR	0	-0.082	-0.043	14.814	0.048	0.048	0.000	0.000	0.000
295	B	335	ILE	0	0.015	0.013	17.631	0.037	0.037	0.000	0.000	0.000
296	B	336	GLU	-1	-0.880	-0.938	20.124	-0.149	-0.149	0.000	0.000	0.000
297	B	337	LEU	0	-0.064	-0.029	20.014	0.003	0.003	0.000	0.000	0.000
298	B	338	ILE	0	-0.007	-0.012	19.866	0.011	0.011	0.000	0.000	0.000
299	B	339	GLY	0	0.042	0.024	23.654	0.012	0.012	0.000	0.000	0.000
300	B	340	TYR	0	0.051	0.018	25.467	-0.001	-0.001	0.000	0.000	0.000
301	B	341	LYS	1	0.866	0.922	24.699	0.165	0.165	0.000	0.000	0.000
302	B	342	PHE	0	0.026	0.013	26.392	0.002	0.002	0.000	0.000	0.000
303	B	343	LYS	1	0.999	1.020	29.892	0.068	0.068	0.000	0.000	0.000
304	B	344	LYS	1	0.859	0.931	30.045	0.142	0.142	0.000	0.000	0.000
305	B	345	ALA	0	-0.030	-0.024	31.182	-0.001	-0.001	0.000	0.000	0.000
306	B	346	LEU	0	-0.023	0.013	32.834	0.004	0.004	0.000	0.000	0.000
307	B	347	HIS	1	0.959	1.006	35.352	0.070	0.070	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:GLN)