FMO DATABASE

FMODB ID: 6NNJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4528090.998649
FMO2-HF: Nuclear repulsion	4413064.041738
FMO2-HF: Total energy	-115026.956911
FMO2-MP2: Total energy	-115369.466937

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.
0.165	2.759	-0.001	-1.042	-1.547	0.002

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 : -0.005 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	36	ASP	-1	-0.790	-0.860	3.877	-0.763	0.863	-0.012	-0.812	-0.801	0.001
4	B	37	PRO	0	0.020	-0.010	6.331	0.495	0.495	0.000	0.000	0.000	0.000
5	B	38	ILE	0	-0.007	0.011	8.796	0.158	0.158	0.000	0.000	0.000	0.000
6	B	39	THR	0	-0.015	-0.043	7.095	0.207	0.207	0.000	0.000	0.000	0.000
7	B	40	GLN	0	-0.076	-0.045	4.938	0.953	1.029	-0.001	-0.004	-0.071	0.000
8	B	41	ALA	0	0.037	0.028	7.980	0.091	0.091	0.000	0.000	0.000	0.000
9	B	42	TYR	0	-0.001	-0.008	11.552	-0.042	-0.042	0.000	0.000	0.000	0.000
10	B	43	ALA	0	0.010	-0.005	8.168	0.024	0.024	0.000	0.000	0.000	0.000
11	B	44	ASP	-1	-0.840	-0.928	9.613	1.210	1.210	0.000	0.000	0.000	0.000
12	B	45	ALA	0	-0.041	0.002	11.547	-0.100	-0.100	0.000	0.000	0.000	0.000
13	B	46	ILE	0	-0.088	-0.045	11.745	-0.077	-0.077	0.000	0.000	0.000	0.000
14	B	47	SER	0	-0.031	-0.024	12.387	-0.046	-0.046	0.000	0.000	0.000	0.000
15	B	48	SER	0	-0.010	0.000	13.753	-0.048	-0.048	0.000	0.000	0.000	0.000
16	B	49	ARG	1	0.878	0.951	17.017	-0.685	-0.685	0.000	0.000	0.000	0.000
17	B	50	PRO	0	-0.001	0.004	17.870	0.065	0.065	0.000	0.000	0.000	0.000
18	B	51	SER	0	0.035	0.015	18.401	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	52	LEU	0	-0.005	-0.016	19.732	-0.055	-0.055	0.000	0.000	0.000	0.000
20	B	53	PHE	0	-0.041	-0.014	20.363	-0.045	-0.045	0.000	0.000	0.000	0.000
21	B	54	ALA	0	0.046	0.024	22.652	0.020	0.020	0.000	0.000	0.000	0.000
22	B	55	PHE	0	-0.034	-0.011	24.998	-0.021	-0.021	0.000	0.000	0.000	0.000
23	B	56	PRO	0	-0.007	-0.007	28.797	0.003	0.003	0.000	0.000	0.000	0.000
24	B	57	LEU	0	0.023	0.006	26.565	0.010	0.010	0.000	0.000	0.000	0.000
25	B	58	PRO	0	0.001	0.000	28.078	-0.021	-0.021	0.000	0.000	0.000	0.000
26	B	59	GLU	-1	-0.924	-0.945	31.075	0.179	0.179	0.000	0.000	0.000	0.000
27	B	60	ILE	0	-0.016	-0.013	31.238	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	61	ARG	1	0.813	0.882	28.600	-0.262	-0.262	0.000	0.000	0.000	0.000
29	B	62	ASP	-1	-0.732	-0.840	28.015	0.251	0.251	0.000	0.000	0.000	0.000
30	B	63	GLY	0	-0.024	-0.020	28.125	-0.019	-0.019	0.000	0.000	0.000	0.000
31	B	64	TYR	0	-0.019	-0.008	27.290	0.012	0.012	0.000	0.000	0.000	0.000
32	B	65	GLN	0	-0.037	-0.022	20.745	0.032	0.032	0.000	0.000	0.000	0.000
33	B	66	SER	0	0.000	-0.004	24.348	0.004	0.004	0.000	0.000	0.000	0.000
34	B	67	ASN	0	0.001	-0.004	26.678	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	68	VAL	0	0.017	0.020	28.853	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	69	SER	0	0.008	-0.003	28.469	0.020	0.020	0.000	0.000	0.000	0.000
37	B	70	ASP	-1	-0.851	-0.923	28.813	0.052	0.052	0.000	0.000	0.000	0.000
38	B	71	PRO	0	-0.014	-0.015	30.534	0.005	0.005	0.000	0.000	0.000	0.000
39	B	72	SER	0	-0.045	-0.008	31.524	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	73	THR	0	-0.050	-0.017	31.069	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	74	GLU	-1	-0.877	-0.935	33.314	0.057	0.057	0.000	0.000	0.000	0.000
42	B	75	PHE	0	-0.045	-0.035	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	76	THR	0	-0.046	-0.008	37.193	0.003	0.003	0.000	0.000	0.000	0.000
44	B	77	THR	0	0.033	-0.012	37.456	0.008	0.008	0.000	0.000	0.000	0.000
45	B	78	LYS	1	0.889	0.968	39.277	-0.081	-0.081	0.000	0.000	0.000	0.000
46	B	79	ILE	0	0.027	0.013	39.244	0.005	0.005	0.000	0.000	0.000	0.000
47	B	80	LEU	0	-0.052	-0.023	40.232	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	81	SER	0	0.002	0.000	40.849	0.007	0.007	0.000	0.000	0.000	0.000
49	B	82	LEU	0	0.006	0.014	40.158	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	83	PRO	0	0.008	0.014	43.562	0.005	0.005	0.000	0.000	0.000	0.000
51	B	84	VAL	0	-0.018	-0.018	41.841	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	85	GLY	0	0.070	0.031	41.299	0.006	0.006	0.000	0.000	0.000	0.000
53	B	86	PRO	0	-0.029	-0.019	39.704	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	87	THR	0	-0.006	-0.001	39.551	0.002	0.002	0.000	0.000	0.000	0.000
55	B	88	GLY	0	-0.029	0.000	42.670	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	89	ASN	0	-0.012	-0.021	41.200	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	90	VAL	0	-0.010	0.016	37.287	0.009	0.009	0.000	0.000	0.000	0.000
58	B	91	THR	0	0.012	0.010	37.192	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	92	ALA	0	0.003	0.006	36.318	0.009	0.009	0.000	0.000	0.000	0.000
60	B	93	TYR	0	-0.029	-0.019	34.798	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	94	LEU	0	0.004	0.010	35.817	0.003	0.003	0.000	0.000	0.000	0.000
62	B	95	TYR	0	0.011	0.002	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	96	LYS	1	0.910	0.931	36.503	-0.064	-0.064	0.000	0.000	0.000	0.000
64	B	97	PRO	0	0.042	0.034	35.752	0.001	0.001	0.000	0.000	0.000	0.000
65	B	98	VAL	0	0.011	0.021	37.560	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	99	SER	0	-0.057	-0.025	40.392	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	107	ASP	-1	-0.904	-0.962	45.182	0.027	0.027	0.000	0.000	0.000	0.000
68	B	108	LEU	0	-0.092	-0.034	44.082	0.004	0.004	0.000	0.000	0.000	0.000
69	B	109	LEU	0	0.003	0.004	38.580	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	110	PRO	0	0.006	-0.007	35.957	0.004	0.004	0.000	0.000	0.000	0.000
71	B	111	VAL	0	-0.009	0.003	35.986	0.003	0.003	0.000	0.000	0.000	0.000
72	B	112	ILE	0	0.016	0.012	29.445	0.000	0.000	0.000	0.000	0.000	0.000
73	B	113	ALA	0	0.002	0.006	32.870	0.004	0.004	0.000	0.000	0.000	0.000
74	B	114	TYR	0	-0.070	-0.061	23.871	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	115	PHE	0	0.032	0.012	28.352	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	116	HIS	1	0.835	0.917	25.904	-0.257	-0.257	0.000	0.000	0.000	0.000
77	B	117	GLY	0	0.019	0.022	22.272	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	118	GLY	0	0.018	0.017	21.870	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	119	GLY	0	0.043	0.008	21.852	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	120	TRP	0	-0.023	-0.045	22.645	0.004	0.004	0.000	0.000	0.000	0.000
81	B	121	VAL	0	-0.014	0.025	25.157	-0.028	-0.028	0.000	0.000	0.000	0.000
82	B	122	PHE	0	-0.014	-0.014	24.125	-0.030	-0.030	0.000	0.000	0.000	0.000
83	B	123	GLY	0	0.033	0.017	25.895	0.005	0.005	0.000	0.000	0.000	0.000
84	B	124	GLY	0	0.029	0.005	26.560	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	125	PRO	0	0.010	0.007	28.287	0.010	0.010	0.000	0.000	0.000	0.000
86	B	126	LYS	1	0.867	0.933	29.666	-0.185	-0.185	0.000	0.000	0.000	0.000
87	B	127	SER	0	-0.037	-0.052	24.613	0.005	0.005	0.000	0.000	0.000	0.000
88	B	128	TYR	0	-0.051	-0.061	21.928	0.011	0.011	0.000	0.000	0.000	0.000
89	B	129	ARG	1	0.908	0.973	25.729	-0.184	-0.184	0.000	0.000	0.000	0.000
90	B	130	GLY	0	0.076	0.062	23.834	-0.020	-0.020	0.000	0.000	0.000	0.000
91	B	131	LEU	0	0.000	0.000	21.739	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	132	ILE	0	-0.018	-0.008	24.232	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	133	THR	0	-0.005	-0.017	27.558	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	134	ASN	0	0.046	0.022	22.426	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	135	LEU	0	-0.019	-0.007	25.350	-0.018	-0.018	0.000	0.000	0.000	0.000
96	B	136	ILE	0	-0.010	0.022	27.650	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	137	ARG	1	0.828	0.901	24.555	-0.059	-0.059	0.000	0.000	0.000	0.000
98	B	138	GLU	-1	-0.831	-0.890	25.193	0.002	0.002	0.000	0.000	0.000	0.000
99	B	139	SER	0	-0.058	-0.055	28.605	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	140	GLY	0	-0.042	-0.015	30.592	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	141	ALA	0	-0.040	-0.013	33.009	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	142	ALA	0	0.018	0.000	34.319	0.004	0.004	0.000	0.000	0.000	0.000
103	B	143	VAL	0	-0.024	-0.015	30.607	0.003	0.003	0.000	0.000	0.000	0.000
104	B	144	PHE	0	0.004	0.003	33.711	0.000	0.000	0.000	0.000	0.000	0.000
105	B	145	PHE	0	0.006	0.004	27.868	0.009	0.009	0.000	0.000	0.000	0.000
106	B	146	VAL	0	0.004	-0.005	32.546	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	147	ASP	-1	-0.880	-0.959	31.902	0.219	0.219	0.000	0.000	0.000	0.000
108	B	148	TYR	0	-0.038	-0.031	26.810	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	149	THR	0	-0.052	-0.028	32.832	0.003	0.003	0.000	0.000	0.000	0.000
110	B	150	LEU	0	0.014	0.019	28.829	0.004	0.004	0.000	0.000	0.000	0.000
111	B	151	THR	0	-0.001	0.015	28.054	-0.014	-0.014	0.000	0.000	0.000	0.000
112	B	152	PRO	0	0.012	-0.003	30.745	0.009	0.009	0.000	0.000	0.000	0.000
113	B	153	LYS	1	0.915	0.960	32.767	-0.176	-0.176	0.000	0.000	0.000	0.000
114	B	154	VAL	0	-0.025	-0.012	33.764	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	155	ALA	0	0.048	0.012	32.524	0.016	0.016	0.000	0.000	0.000	0.000
116	B	156	TYR	0	-0.040	-0.027	31.264	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	157	PRO	0	0.004	0.005	33.231	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	158	VAL	0	-0.008	-0.015	35.128	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	159	PRO	0	0.043	0.016	31.489	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	160	ASN	0	0.017	-0.009	30.406	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	161	GLU	-1	-0.755	-0.840	33.629	0.123	0.123	0.000	0.000	0.000	0.000
122	B	162	GLN	0	-0.049	-0.033	35.739	0.000	0.000	0.000	0.000	0.000	0.000
123	B	163	CYS	0	-0.031	-0.008	32.635	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	164	TYR	0	0.000	-0.012	35.054	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	165	ALA	0	0.018	0.002	37.310	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	166	ALA	0	-0.006	0.002	37.101	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	167	VAL	0	0.024	0.007	35.541	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	168	GLN	0	-0.008	-0.008	38.697	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	169	TRP	0	0.021	0.018	42.175	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	170	LEU	0	-0.007	-0.015	38.036	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	171	LEU	0	-0.020	-0.025	40.787	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	172	GLU	-1	-0.849	-0.902	43.432	0.062	0.062	0.000	0.000	0.000	0.000
133	B	173	HIS	0	-0.051	-0.043	45.384	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	174	GLY	0	0.012	0.006	43.176	0.000	0.000	0.000	0.000	0.000	0.000
135	B	175	GLU	-1	-0.870	-0.934	43.935	0.046	0.046	0.000	0.000	0.000	0.000
136	B	176	LYS	1	0.788	0.900	46.674	-0.065	-0.065	0.000	0.000	0.000	0.000
137	B	177	LEU	0	-0.025	-0.018	43.655	0.001	0.001	0.000	0.000	0.000	0.000
138	B	178	GLY	0	-0.007	0.005	44.523	0.001	0.001	0.000	0.000	0.000	0.000
139	B	179	VAL	0	-0.031	-0.014	39.717	0.000	0.000	0.000	0.000	0.000	0.000
140	B	180	ASP	-1	-0.748	-0.856	41.579	0.049	0.049	0.000	0.000	0.000	0.000
141	B	181	PRO	0	-0.031	-0.012	40.682	0.003	0.003	0.000	0.000	0.000	0.000
142	B	182	THR	0	-0.042	-0.036	40.533	0.002	0.002	0.000	0.000	0.000	0.000
143	B	183	ASN	0	-0.073	-0.056	38.289	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	184	MET	0	0.030	0.034	35.417	0.004	0.004	0.000	0.000	0.000	0.000
145	B	185	GLY	0	-0.011	-0.012	32.362	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	186	PHE	0	-0.026	-0.023	29.939	0.004	0.004	0.000	0.000	0.000	0.000
147	B	187	GLY	0	0.028	0.003	26.738	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	188	GLY	0	0.049	0.030	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	189	ASP	-1	-0.755	-0.822	20.268	0.368	0.368	0.000	0.000	0.000	0.000
150	B	190	SEB	0	0.030	0.014	17.386	-0.071	-0.071	0.000	0.000	0.000	0.000
151	B	191	ALA	0	0.030	0.015	20.180	-0.027	-0.027	0.000	0.000	0.000	0.000
152	B	192	GLY	0	0.049	0.034	23.459	-0.033	-0.033	0.000	0.000	0.000	0.000
153	B	193	GLY	0	-0.022	-0.014	23.129	-0.033	-0.033	0.000	0.000	0.000	0.000
154	B	194	GLU	-1	-0.748	-0.852	24.146	0.242	0.242	0.000	0.000	0.000	0.000
155	B	195	LEU	0	0.020	0.005	25.780	-0.031	-0.031	0.000	0.000	0.000	0.000
156	B	196	SER	0	0.004	-0.011	27.030	-0.026	-0.026	0.000	0.000	0.000	0.000
157	B	197	SER	0	-0.038	-0.034	26.473	-0.019	-0.019	0.000	0.000	0.000	0.000
158	B	198	SER	0	-0.004	-0.019	28.898	-0.022	-0.022	0.000	0.000	0.000	0.000
159	B	199	VAL	0	0.008	0.001	31.180	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	200	SER	0	-0.014	0.002	31.124	-0.019	-0.019	0.000	0.000	0.000	0.000
161	B	201	LEU	0	-0.011	0.002	32.447	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	202	LEU	0	-0.018	-0.011	34.487	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	203	SER	0	-0.039	-0.026	36.675	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	204	ILE	0	-0.016	0.003	34.504	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	205	LYS	1	0.788	0.884	36.309	-0.135	-0.135	0.000	0.000	0.000	0.000
166	B	206	ARG	1	0.754	0.824	39.931	-0.124	-0.124	0.000	0.000	0.000	0.000
167	B	207	LYS	1	0.858	0.939	41.776	-0.081	-0.081	0.000	0.000	0.000	0.000
168	B	208	THR	0	-0.009	0.004	41.277	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	209	PRO	0	-0.006	-0.020	40.622	0.002	0.002	0.000	0.000	0.000	0.000
170	B	210	LEU	0	0.029	0.032	34.526	0.007	0.007	0.000	0.000	0.000	0.000
171	B	211	PRO	0	-0.040	0.002	32.645	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	212	LYS	1	0.866	0.910	35.055	-0.046	-0.046	0.000	0.000	0.000	0.000
173	B	213	PHE	0	-0.035	-0.031	25.880	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	214	GLN	0	0.060	0.032	26.987	0.018	0.018	0.000	0.000	0.000	0.000
175	B	215	VAL	0	-0.022	-0.004	22.840	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	216	LEU	0	-0.009	-0.006	22.553	0.016	0.016	0.000	0.000	0.000	0.000
177	B	217	ILE	0	0.034	0.009	17.409	0.000	0.000	0.000	0.000	0.000	0.000
178	B	218	TYR	0	-0.027	-0.011	13.814	0.026	0.026	0.000	0.000	0.000	0.000
179	B	219	PRO	0	-0.030	0.005	17.167	0.034	0.034	0.000	0.000	0.000	0.000
180	B	220	ALA	0	0.031	0.020	19.817	0.023	0.023	0.000	0.000	0.000	0.000
181	B	221	THR	0	-0.039	-0.043	21.172	-0.041	-0.041	0.000	0.000	0.000	0.000
182	B	222	ASP	-1	-0.739	-0.860	22.430	0.256	0.256	0.000	0.000	0.000	0.000
183	B	223	LEU	0	0.007	0.007	22.452	0.046	0.046	0.000	0.000	0.000	0.000
184	B	224	ALA	0	-0.053	-0.023	24.315	0.007	0.007	0.000	0.000	0.000	0.000
185	B	225	CYS	0	-0.064	-0.028	21.898	-0.022	-0.022	0.000	0.000	0.000	0.000
186	B	226	GLU	-1	-0.816	-0.882	18.076	0.627	0.627	0.000	0.000	0.000	0.000
187	B	227	SER	0	0.001	-0.004	15.708	-0.024	-0.024	0.000	0.000	0.000	0.000
188	B	228	ALA	0	0.043	0.010	14.632	0.032	0.032	0.000	0.000	0.000	0.000
189	B	229	THR	0	-0.001	-0.031	10.766	-0.049	-0.049	0.000	0.000	0.000	0.000
190	B	230	PHE	0	0.028	0.019	11.223	0.273	0.273	0.000	0.000	0.000	0.000
191	B	231	LYS	1	0.828	0.907	12.870	-0.502	-0.502	0.000	0.000	0.000	0.000
192	B	232	GLU	-1	-0.843	-0.877	7.510	1.319	1.319	0.000	0.000	0.000	0.000
193	B	233	PHE	0	0.005	-0.001	4.418	0.349	0.536	-0.001	-0.012	-0.173	0.000
194	B	234	PRO	0	0.033	0.032	8.518	-0.151	-0.151	0.000	0.000	0.000	0.000
195	B	235	ASN	0	-0.010	-0.028	9.911	-0.304	-0.304	0.000	0.000	0.000	0.000
196	B	236	GLY	0	0.029	0.027	6.862	0.314	0.314	0.000	0.000	0.000	0.000
197	B	237	PRO	0	0.017	0.006	5.650	-0.677	-0.677	0.000	0.000	0.000	0.000
198	B	238	GLY	0	0.022	0.002	8.621	0.010	0.010	0.000	0.000	0.000	0.000
199	B	239	LEU	0	-0.073	-0.032	11.124	-0.292	-0.292	0.000	0.000	0.000	0.000
200	B	240	THR	0	-0.006	-0.011	11.702	0.190	0.190	0.000	0.000	0.000	0.000
201	B	241	THR	0	0.024	-0.018	13.592	-0.137	-0.137	0.000	0.000	0.000	0.000
202	B	242	ASP	-1	-0.880	-0.926	15.444	0.606	0.606	0.000	0.000	0.000	0.000
203	B	243	GLU	-1	-0.815	-0.890	15.946	0.847	0.847	0.000	0.000	0.000	0.000
204	B	244	ILE	0	-0.004	0.004	15.034	-0.086	-0.086	0.000	0.000	0.000	0.000
205	B	245	ARG	1	0.780	0.861	18.136	-0.711	-0.711	0.000	0.000	0.000	0.000
206	B	246	PHE	0	0.028	0.025	21.575	-0.057	-0.057	0.000	0.000	0.000	0.000
207	B	247	ALA	0	0.037	0.028	21.859	-0.048	-0.048	0.000	0.000	0.000	0.000
208	B	248	ALA	0	0.018	0.009	23.096	-0.044	-0.044	0.000	0.000	0.000	0.000
209	B	249	SER	0	-0.106	-0.053	24.847	-0.045	-0.045	0.000	0.000	0.000	0.000
210	B	250	LEU	0	0.008	-0.001	26.822	-0.032	-0.032	0.000	0.000	0.000	0.000
211	B	251	PHE	0	-0.008	-0.001	27.094	-0.026	-0.026	0.000	0.000	0.000	0.000
212	B	252	THR	0	-0.040	-0.030	27.843	-0.022	-0.022	0.000	0.000	0.000	0.000
213	B	253	PRO	0	0.051	0.038	29.783	0.009	0.009	0.000	0.000	0.000	0.000
214	B	254	ASP	-1	-0.800	-0.886	31.758	0.182	0.182	0.000	0.000	0.000	0.000
215	B	255	PRO	0	0.010	-0.008	30.054	0.009	0.009	0.000	0.000	0.000	0.000
216	B	256	LYS	1	0.851	0.898	30.523	-0.165	-0.165	0.000	0.000	0.000	0.000
217	B	257	SER	0	0.007	-0.012	32.814	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	258	ARG	1	0.837	0.930	26.165	-0.318	-0.318	0.000	0.000	0.000	0.000
219	B	259	LEU	0	-0.012	0.000	28.606	0.009	0.009	0.000	0.000	0.000	0.000
220	B	260	GLU	-1	-0.831	-0.865	30.983	0.162	0.162	0.000	0.000	0.000	0.000
221	B	261	ASP	-1	-0.795	-0.891	31.052	0.156	0.156	0.000	0.000	0.000	0.000
222	B	262	VAL	0	0.004	0.006	31.312	0.004	0.004	0.000	0.000	0.000	0.000
223	B	263	ALA	0	0.031	0.044	29.629	0.006	0.006	0.000	0.000	0.000	0.000
224	B	264	SER	0	-0.034	-0.029	26.896	0.036	0.036	0.000	0.000	0.000	0.000
225	B	265	PRO	0	0.038	0.021	26.828	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	266	GLY	0	0.007	-0.005	25.645	-0.018	-0.018	0.000	0.000	0.000	0.000
227	B	267	ARG	1	0.764	0.847	26.020	-0.257	-0.257	0.000	0.000	0.000	0.000
228	B	268	ALA	0	-0.014	0.012	29.458	-0.014	-0.014	0.000	0.000	0.000	0.000
229	B	269	SER	0	0.035	0.009	32.107	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	270	ASP	-1	-0.717	-0.865	32.014	0.095	0.095	0.000	0.000	0.000	0.000
231	B	271	GLU	-1	-0.880	-0.913	34.158	0.068	0.068	0.000	0.000	0.000	0.000
232	B	272	ASP	-1	-0.804	-0.912	35.213	0.097	0.097	0.000	0.000	0.000	0.000
233	B	273	LEU	0	-0.009	0.000	28.857	0.000	0.000	0.000	0.000	0.000	0.000
234	B	274	ALA	0	-0.008	-0.002	32.176	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	275	LYS	1	0.731	0.848	34.442	-0.087	-0.087	0.000	0.000	0.000	0.000
236	B	276	PHE	0	-0.001	-0.005	28.712	0.005	0.005	0.000	0.000	0.000	0.000
237	B	277	PRO	0	0.021	0.033	31.008	-0.010	-0.010	0.000	0.000	0.000	0.000
238	B	278	GLU	-1	-0.805	-0.873	28.969	0.031	0.031	0.000	0.000	0.000	0.000
239	B	279	THR	0	-0.020	-0.022	24.868	0.012	0.012	0.000	0.000	0.000	0.000
240	B	280	LEU	0	-0.037	-0.014	20.894	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	281	ILE	0	-0.008	0.000	18.590	0.025	0.025	0.000	0.000	0.000	0.000
242	B	282	VAL	0	-0.011	0.000	15.964	-0.035	-0.035	0.000	0.000	0.000	0.000
243	B	283	VAL	0	-0.013	-0.001	12.878	0.071	0.071	0.000	0.000	0.000	0.000
244	B	284	ALA	0	0.036	0.034	9.855	-0.150	-0.150	0.000	0.000	0.000	0.000
245	B	285	GLU	-1	-0.844	-0.925	5.149	-0.678	-0.678	0.000	0.000	0.000	0.000
246	B	286	VAL	0	0.018	0.017	3.699	-0.239	0.336	0.014	-0.145	-0.444	0.001
247	B	287	ASP	-1	-0.779	-0.906	6.579	0.779	0.779	0.000	0.000	0.000	0.000
248	B	288	PRO	0	0.054	0.030	9.963	-0.181	-0.181	0.000	0.000	0.000	0.000
249	B	289	ILE	0	-0.026	0.005	11.836	-0.201	-0.201	0.000	0.000	0.000	0.000
250	B	290	ARG	1	0.790	0.882	8.312	-1.383	-1.383	0.000	0.000	0.000	0.000
251	B	291	GLN	0	-0.068	-0.056	13.727	-0.099	-0.099	0.000	0.000	0.000	0.000
252	B	292	GLN	0	0.033	0.018	15.663	-0.113	-0.113	0.000	0.000	0.000	0.000
253	B	293	GLY	0	0.055	0.031	17.469	-0.064	-0.064	0.000	0.000	0.000	0.000
254	B	294	GLU	-1	-0.810	-0.887	12.942	0.271	0.271	0.000	0.000	0.000	0.000
255	B	295	ASP	-1	-0.801	-0.885	17.765	0.222	0.222	0.000	0.000	0.000	0.000
256	B	296	PHE	0	-0.009	0.008	20.606	-0.035	-0.035	0.000	0.000	0.000	0.000
257	B	297	GLY	0	0.046	0.012	21.318	-0.027	-0.027	0.000	0.000	0.000	0.000
258	B	298	ARG	1	0.820	0.878	15.907	-0.210	-0.210	0.000	0.000	0.000	0.000
259	B	299	ARG	1	0.727	0.851	23.300	-0.159	-0.159	0.000	0.000	0.000	0.000
260	B	300	LEU	0	0.026	0.011	25.706	-0.014	-0.014	0.000	0.000	0.000	0.000
261	B	301	GLN	0	-0.010	-0.015	22.860	-0.013	-0.013	0.000	0.000	0.000	0.000
262	B	302	LYS	1	0.783	0.893	27.306	-0.086	-0.086	0.000	0.000	0.000	0.000
263	B	303	LEU	0	-0.067	-0.037	29.151	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	304	GLY	0	-0.011	0.010	31.185	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	305	VAL	0	0.003	0.019	29.409	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	306	ARG	1	0.816	0.888	29.337	-0.014	-0.014	0.000	0.000	0.000	0.000
267	B	307	ALA	0	0.059	0.033	25.121	0.008	0.008	0.000	0.000	0.000	0.000
268	B	308	ALA	0	-0.037	-0.009	22.549	-0.018	-0.018	0.000	0.000	0.000	0.000
269	B	309	ILE	0	0.011	0.007	17.183	0.028	0.028	0.000	0.000	0.000	0.000
270	B	310	ILE	0	-0.010	-0.003	14.884	-0.045	-0.045	0.000	0.000	0.000	0.000
271	B	311	ARG	1	0.818	0.888	8.632	-0.137	-0.137	0.000	0.000	0.000	0.000
272	B	312	VAL	0	-0.025	-0.009	10.127	-0.143	-0.143	0.000	0.000	0.000	0.000
273	B	313	LEU	0	0.002	-0.010	6.112	0.204	0.204	0.000	0.000	0.000	0.000
274	B	314	GLY	0	-0.002	0.011	4.125	-0.067	0.044	0.000	-0.063	-0.047	0.000
275	B	315	THR	0	-0.002	-0.010	5.152	0.445	0.464	-0.001	-0.006	-0.011	0.000
276	B	316	ILE	0	0.032	0.010	6.884	0.417	0.417	0.000	0.000	0.000	0.000
277	B	317	HIS	0	-0.028	-0.046	9.045	-0.497	-0.497	0.000	0.000	0.000	0.000
278	B	318	GLY	0	0.033	0.013	12.372	0.016	0.016	0.000	0.000	0.000	0.000
279	B	319	PHE	0	0.008	-0.002	12.134	-0.092	-0.092	0.000	0.000	0.000	0.000
280	B	320	ALA	0	-0.003	-0.003	14.662	-0.069	-0.069	0.000	0.000	0.000	0.000
281	B	321	SER	0	-0.031	-0.015	18.193	-0.031	-0.031	0.000	0.000	0.000	0.000
282	B	322	ILE	0	0.001	0.027	15.192	-0.020	-0.020	0.000	0.000	0.000	0.000
283	B	323	ASP	-1	-0.832	-0.941	17.731	0.218	0.218	0.000	0.000	0.000	0.000
284	B	324	VAL	0	-0.063	-0.038	15.287	-0.031	-0.031	0.000	0.000	0.000	0.000
285	B	325	LEU	0	-0.021	-0.006	11.498	-0.011	-0.011	0.000	0.000	0.000	0.000
286	B	326	SER	0	-0.013	-0.016	14.781	-0.063	-0.063	0.000	0.000	0.000	0.000
287	B	327	GLU	-1	-0.844	-0.923	17.363	0.018	0.018	0.000	0.000	0.000	0.000
288	B	328	ALA	0	0.002	0.019	11.549	-0.055	-0.055	0.000	0.000	0.000	0.000
289	B	329	PRO	0	-0.011	-0.020	11.461	-0.006	-0.006	0.000	0.000	0.000	0.000
290	B	330	GLY	0	0.017	0.007	11.551	0.017	0.017	0.000	0.000	0.000	0.000
291	B	331	ALA	0	0.016	0.009	12.572	0.059	0.059	0.000	0.000	0.000	0.000
292	B	332	LYS	1	0.872	0.931	14.434	0.038	0.038	0.000	0.000	0.000	0.000
293	B	333	ALA	0	0.032	0.015	15.873	0.017	0.017	0.000	0.000	0.000	0.000
294	B	334	THR	0	-0.044	-0.040	15.357	0.037	0.037	0.000	0.000	0.000	0.000
295	B	335	ILE	0	-0.011	0.012	17.864	0.028	0.028	0.000	0.000	0.000	0.000
296	B	336	GLU	-1	-0.793	-0.886	20.300	-0.026	-0.026	0.000	0.000	0.000	0.000
297	B	337	LEU	0	-0.057	-0.014	19.520	0.002	0.002	0.000	0.000	0.000	0.000
298	B	338	ILE	0	0.010	-0.003	20.084	0.005	0.005	0.000	0.000	0.000	0.000
299	B	339	GLY	0	0.035	0.025	23.446	0.003	0.003	0.000	0.000	0.000	0.000
300	B	340	TYR	0	0.028	-0.003	25.443	-0.004	-0.004	0.000	0.000	0.000	0.000
301	B	341	LYS	1	0.825	0.906	24.744	-0.029	-0.029	0.000	0.000	0.000	0.000
302	B	342	PHE	0	0.027	0.008	26.546	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	343	LYS	1	0.882	0.949	29.765	-0.019	-0.019	0.000	0.000	0.000	0.000
304	B	344	LYS	1	0.915	0.951	29.178	0.023	0.023	0.000	0.000	0.000	0.000
305	B	345	ALA	0	-0.049	0.000	31.154	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	346	LEU	0	-0.023	0.011	32.765	0.000	0.000	0.000	0.000	0.000	0.000
307	B	347	HIS	1	0.919	0.971	35.089	-0.018	-0.018	0.000	0.000	0.000	0.000

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