FMO DATABASE

FMODB ID: 52L1Z

Calculation Name: 1B35-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: B

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2023-09-20

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2892339.602591
FMO2-HF: Nuclear repulsion	2792357.027158
FMO2-HF: Total energy	-99982.575433
FMO2-MP2: Total energy	-100277.045649

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:16:GLU)

Summations of interaction energy for fragment #1(B:16:GLU)

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.
45.167	47.294	0.007	-0.978	-1.156	0.002

Interaction energy analysis for fragmet #1(B:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.886 / q_NPA : -0.936

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	18	SER	0	-0.004	0.003	3.703	-6.351	-4.224	0.007	-0.978	-1.156	0.002
4	B	19	HIS	0	-0.039	-0.026	5.599	0.611	0.611	0.000	0.000	0.000	0.000
5	B	20	ILE	0	-0.005	0.001	8.383	-0.064	-0.064	0.000	0.000	0.000	0.000
6	B	21	GLU	-1	-0.852	-0.905	12.214	19.854	19.854	0.000	0.000	0.000	0.000
7	B	22	ASN	0	-0.055	-0.046	14.076	-1.398	-1.398	0.000	0.000	0.000	0.000
8	B	23	GLU	-1	-0.795	-0.880	16.082	15.162	15.162	0.000	0.000	0.000	0.000
9	B	24	ASP	-1	-0.882	-0.947	18.833	12.696	12.696	0.000	0.000	0.000	0.000
10	B	25	LYS	1	0.818	0.890	21.234	-12.541	-12.541	0.000	0.000	0.000	0.000
11	B	26	ARG	1	0.812	0.902	16.785	-14.899	-14.899	0.000	0.000	0.000	0.000
12	B	27	LEU	0	0.013	0.010	22.660	-0.348	-0.348	0.000	0.000	0.000	0.000
13	B	28	THR	0	-0.026	-0.007	24.986	0.361	0.361	0.000	0.000	0.000	0.000
14	B	29	SER	0	0.004	-0.010	26.963	-0.206	-0.206	0.000	0.000	0.000	0.000
15	B	30	GLU	-1	-0.857	-0.912	29.922	9.468	9.468	0.000	0.000	0.000	0.000
16	B	31	GLN	0	-0.009	0.013	32.575	-0.151	-0.151	0.000	0.000	0.000	0.000
17	B	32	LYS	1	0.827	0.895	33.047	-8.723	-8.723	0.000	0.000	0.000	0.000
18	B	33	GLU	-1	-0.869	-0.941	38.060	7.113	7.113	0.000	0.000	0.000	0.000
19	B	34	ILE	0	-0.046	-0.026	40.703	0.070	0.070	0.000	0.000	0.000	0.000
20	B	35	VAL	0	-0.026	-0.001	39.232	-0.083	-0.083	0.000	0.000	0.000	0.000
21	B	36	HIS	0	-0.033	-0.019	34.261	0.321	0.321	0.000	0.000	0.000	0.000
22	B	37	PHE	0	-0.010	-0.009	33.810	-0.113	-0.113	0.000	0.000	0.000	0.000
23	B	38	VAL	0	0.027	0.001	30.911	0.131	0.131	0.000	0.000	0.000	0.000
24	B	39	SER	0	-0.067	-0.035	29.337	-0.174	-0.174	0.000	0.000	0.000	0.000
25	B	40	GLU	-1	-0.859	-0.922	25.792	10.960	10.960	0.000	0.000	0.000	0.000
26	B	41	GLY	0	-0.007	0.017	23.717	-0.117	-0.117	0.000	0.000	0.000	0.000
27	B	42	VAL	0	-0.003	-0.008	20.181	0.016	0.016	0.000	0.000	0.000	0.000
28	B	43	THR	0	0.008	0.003	22.761	-0.406	-0.406	0.000	0.000	0.000	0.000
29	B	44	PRO	0	-0.039	-0.019	23.872	0.129	0.129	0.000	0.000	0.000	0.000
30	B	45	SER	0	-0.007	0.002	24.880	-0.480	-0.480	0.000	0.000	0.000	0.000
31	B	46	THR	0	-0.004	-0.009	25.511	0.418	0.418	0.000	0.000	0.000	0.000
32	B	47	THR	0	0.007	0.007	27.779	-0.391	-0.391	0.000	0.000	0.000	0.000
33	B	48	ALA	0	-0.042	-0.019	30.672	0.124	0.124	0.000	0.000	0.000	0.000
34	B	49	LEU	0	-0.013	-0.002	32.371	-0.202	-0.202	0.000	0.000	0.000	0.000
35	B	50	PRO	0	-0.008	-0.013	29.116	0.202	0.202	0.000	0.000	0.000	0.000
36	B	51	ASP	-1	-0.899	-0.943	28.878	9.701	9.701	0.000	0.000	0.000	0.000
37	B	52	ILE	0	-0.013	-0.017	31.456	-0.261	-0.261	0.000	0.000	0.000	0.000
38	B	53	VAL	0	0.002	0.012	34.823	0.014	0.014	0.000	0.000	0.000	0.000
39	B	54	ASN	0	-0.011	-0.001	37.406	-0.148	-0.148	0.000	0.000	0.000	0.000
40	B	55	LEU	0	0.016	0.006	41.039	0.000	0.000	0.000	0.000	0.000	0.000
41	B	56	SER	0	0.008	-0.001	44.182	-0.046	-0.046	0.000	0.000	0.000	0.000
42	B	57	THR	0	0.074	0.022	46.088	-0.042	-0.042	0.000	0.000	0.000	0.000
43	B	58	ASN	0	0.046	0.029	48.540	-0.039	-0.039	0.000	0.000	0.000	0.000
44	B	59	TYR	0	-0.011	-0.003	48.835	-0.166	-0.166	0.000	0.000	0.000	0.000
45	B	60	LEU	0	0.041	0.017	46.452	-0.086	-0.086	0.000	0.000	0.000	0.000
46	B	61	ASP	-1	-0.805	-0.892	50.922	5.832	5.832	0.000	0.000	0.000	0.000
47	B	62	LYS	1	0.764	0.873	53.822	-5.808	-5.808	0.000	0.000	0.000	0.000
48	B	63	ASN	0	-0.045	-0.009	51.504	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	64	THR	0	0.014	-0.004	53.553	-0.109	-0.109	0.000	0.000	0.000	0.000
50	B	65	ARG	1	0.747	0.877	50.335	-5.909	-5.909	0.000	0.000	0.000	0.000
51	B	66	GLU	-1	-0.820	-0.894	53.723	5.249	5.249	0.000	0.000	0.000	0.000
52	B	67	ASP	-1	-0.878	-0.941	54.418	5.686	5.686	0.000	0.000	0.000	0.000
53	B	68	ARG	1	0.799	0.883	55.149	-5.304	-5.304	0.000	0.000	0.000	0.000
54	B	69	ILE	0	0.037	0.028	50.812	0.065	0.065	0.000	0.000	0.000	0.000
55	B	70	HIS	0	-0.033	-0.034	54.503	-0.141	-0.141	0.000	0.000	0.000	0.000
56	B	71	SER	0	-0.017	-0.025	53.932	0.057	0.057	0.000	0.000	0.000	0.000
57	B	72	ILE	0	0.048	0.003	52.844	-0.099	-0.099	0.000	0.000	0.000	0.000
58	B	73	LYS	1	0.880	0.919	55.166	-5.529	-5.529	0.000	0.000	0.000	0.000
59	B	74	ASP	-1	-0.782	-0.837	57.162	5.284	5.284	0.000	0.000	0.000	0.000
60	B	75	PHE	0	-0.020	-0.027	57.383	-0.103	-0.103	0.000	0.000	0.000	0.000
61	B	76	LEU	0	-0.028	-0.010	59.484	-0.081	-0.081	0.000	0.000	0.000	0.000
62	B	77	SER	0	-0.006	-0.008	61.906	-0.068	-0.068	0.000	0.000	0.000	0.000
63	B	78	ARG	1	0.821	0.922	59.759	-5.142	-5.142	0.000	0.000	0.000	0.000
64	B	79	PRO	0	-0.002	0.011	66.165	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	80	ILE	0	-0.034	-0.009	68.209	0.023	0.023	0.000	0.000	0.000	0.000
66	B	81	ILE	0	0.008	0.009	71.088	-0.036	-0.036	0.000	0.000	0.000	0.000
67	B	82	ILE	0	-0.041	-0.027	72.888	0.036	0.036	0.000	0.000	0.000	0.000
68	B	83	ALA	0	-0.032	-0.020	75.928	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	84	THR	0	0.027	0.024	79.409	0.030	0.030	0.000	0.000	0.000	0.000
70	B	85	ASN	0	-0.046	-0.010	81.898	0.017	0.017	0.000	0.000	0.000	0.000
71	B	86	LEU	0	0.047	0.031	85.458	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	87	TRP	0	-0.034	-0.018	89.093	0.018	0.018	0.000	0.000	0.000	0.000
73	B	88	SER	0	0.032	0.020	91.468	-0.029	-0.029	0.000	0.000	0.000	0.000
74	B	89	VAL	0	0.027	0.017	95.106	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	90	SER	0	-0.074	-0.036	97.820	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	91	ASP	-1	-0.784	-0.879	93.655	3.392	3.392	0.000	0.000	0.000	0.000
77	B	92	PRO	0	-0.014	-0.014	96.748	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	93	VAL	0	0.015	-0.007	96.360	0.039	0.039	0.000	0.000	0.000	0.000
79	B	94	GLU	-1	-0.880	-0.950	94.244	3.255	3.255	0.000	0.000	0.000	0.000
80	B	95	LYS	1	0.832	0.924	92.099	-3.380	-3.380	0.000	0.000	0.000	0.000
81	B	96	GLN	0	0.031	0.015	86.361	0.013	0.013	0.000	0.000	0.000	0.000
82	B	97	LEU	0	-0.021	-0.014	88.028	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	98	TYR	0	-0.019	-0.018	78.532	0.025	0.025	0.000	0.000	0.000	0.000
84	B	99	THR	0	-0.039	-0.028	82.111	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	100	ALA	0	-0.014	-0.011	76.741	0.026	0.026	0.000	0.000	0.000	0.000
86	B	101	ASN	0	0.007	0.037	75.812	-0.050	-0.050	0.000	0.000	0.000	0.000
87	B	102	PHE	0	0.053	0.038	71.644	0.046	0.046	0.000	0.000	0.000	0.000
88	B	103	PRO	0	0.087	0.028	67.538	-0.031	-0.031	0.000	0.000	0.000	0.000
89	B	104	GLU	-1	-0.786	-0.894	69.452	4.312	4.312	0.000	0.000	0.000	0.000
90	B	105	VAL	0	-0.017	-0.016	70.734	0.024	0.024	0.000	0.000	0.000	0.000
91	B	106	LEU	0	-0.002	0.016	67.550	0.019	0.019	0.000	0.000	0.000	0.000
92	B	107	ILE	0	-0.004	0.004	65.292	0.066	0.066	0.000	0.000	0.000	0.000
93	B	108	SER	0	-0.052	-0.031	66.981	0.023	0.023	0.000	0.000	0.000	0.000
94	B	109	ASN	0	0.029	0.019	67.356	0.055	0.055	0.000	0.000	0.000	0.000
95	B	110	ALA	0	0.066	0.021	64.945	0.067	0.067	0.000	0.000	0.000	0.000
96	B	111	MET	0	-0.009	0.009	62.696	0.097	0.097	0.000	0.000	0.000	0.000
97	B	112	TYR	0	0.013	-0.017	61.935	0.096	0.096	0.000	0.000	0.000	0.000
98	B	113	GLN	0	-0.017	-0.023	61.740	0.160	0.160	0.000	0.000	0.000	0.000
99	B	114	ASP	-1	-0.881	-0.947	59.038	5.221	5.221	0.000	0.000	0.000	0.000
100	B	115	LYS	1	0.854	0.929	56.998	-5.268	-5.268	0.000	0.000	0.000	0.000
101	B	116	LEU	0	0.007	0.013	57.334	0.056	0.056	0.000	0.000	0.000	0.000
102	B	117	LYS	1	0.821	0.899	57.104	-5.088	-5.088	0.000	0.000	0.000	0.000
103	B	118	GLY	0	0.056	0.041	53.799	0.076	0.076	0.000	0.000	0.000	0.000
104	B	119	PHE	0	-0.032	-0.014	52.964	0.115	0.115	0.000	0.000	0.000	0.000
105	B	120	VAL	0	-0.017	-0.006	54.330	-0.087	-0.087	0.000	0.000	0.000	0.000
106	B	121	GLY	0	0.006	-0.004	56.937	-0.115	-0.115	0.000	0.000	0.000	0.000
107	B	122	LEU	0	-0.029	-0.005	58.560	0.081	0.081	0.000	0.000	0.000	0.000
108	B	123	ARG	1	0.811	0.907	61.197	-4.840	-4.840	0.000	0.000	0.000	0.000
109	B	124	ALA	0	-0.004	0.000	62.222	0.067	0.067	0.000	0.000	0.000	0.000
110	B	125	THR	0	-0.052	-0.048	64.725	-0.074	-0.074	0.000	0.000	0.000	0.000
111	B	126	LEU	0	-0.031	-0.006	67.594	0.052	0.052	0.000	0.000	0.000	0.000
112	B	127	VAL	0	0.016	0.009	70.216	-0.053	-0.053	0.000	0.000	0.000	0.000
113	B	128	VAL	0	-0.014	-0.008	72.631	0.023	0.023	0.000	0.000	0.000	0.000
114	B	129	LYS	1	0.821	0.893	75.535	-4.138	-4.138	0.000	0.000	0.000	0.000
115	B	130	VAL	0	-0.023	-0.017	77.851	0.007	0.007	0.000	0.000	0.000	0.000
116	B	131	GLN	0	-0.025	-0.012	78.469	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	132	VAL	0	0.012	-0.012	82.608	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	133	ASN	0	-0.050	-0.020	84.853	0.027	0.027	0.000	0.000	0.000	0.000
119	B	134	SER	0	0.030	0.017	88.307	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	135	GLN	0	-0.031	-0.021	91.710	0.014	0.014	0.000	0.000	0.000	0.000
121	B	136	PRO	0	0.030	-0.012	94.465	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	137	PHE	0	-0.051	-0.006	96.794	-0.029	-0.029	0.000	0.000	0.000	0.000
123	B	138	GLN	0	-0.032	-0.017	94.997	0.000	0.000	0.000	0.000	0.000	0.000
124	B	139	GLN	0	-0.006	0.004	97.215	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	140	GLY	0	0.058	0.027	96.007	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	141	ARG	1	0.812	0.897	91.031	-3.405	-3.405	0.000	0.000	0.000	0.000
127	B	142	LEU	0	-0.005	0.010	87.386	-0.010	-0.010	0.000	0.000	0.000	0.000
128	B	143	MET	0	-0.018	-0.015	87.313	0.017	0.017	0.000	0.000	0.000	0.000
129	B	144	LEU	0	-0.002	0.019	79.826	0.006	0.006	0.000	0.000	0.000	0.000
130	B	145	GLN	0	0.023	0.001	84.081	-0.027	-0.027	0.000	0.000	0.000	0.000
131	B	146	TYR	0	0.024	-0.009	74.850	0.044	0.044	0.000	0.000	0.000	0.000
132	B	147	ILE	0	0.013	0.010	80.267	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	148	PRO	0	0.016	0.009	76.213	0.036	0.036	0.000	0.000	0.000	0.000
134	B	149	TYR	0	0.008	-0.026	71.312	-0.017	-0.017	0.000	0.000	0.000	0.000
135	B	150	ALA	0	0.004	0.008	76.138	-0.014	-0.014	0.000	0.000	0.000	0.000
136	B	151	GLN	0	0.001	0.018	73.819	-0.081	-0.081	0.000	0.000	0.000	0.000
137	B	152	TYR	0	-0.006	-0.013	71.111	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	153	MET	0	-0.074	-0.028	77.589	-0.041	-0.041	0.000	0.000	0.000	0.000
139	B	154	PRO	0	0.087	0.033	80.765	-0.049	-0.049	0.000	0.000	0.000	0.000
140	B	155	ASN	0	0.039	0.033	83.775	-0.011	-0.011	0.000	0.000	0.000	0.000
141	B	156	ARG	1	0.947	0.968	82.837	-3.753	-3.753	0.000	0.000	0.000	0.000
142	B	157	VAL	0	0.016	0.013	82.295	-0.030	-0.030	0.000	0.000	0.000	0.000
143	B	158	THR	0	-0.021	-0.023	85.440	-0.028	-0.028	0.000	0.000	0.000	0.000
144	B	159	LEU	0	-0.024	-0.021	88.887	-0.027	-0.027	0.000	0.000	0.000	0.000
145	B	160	ILE	0	-0.047	-0.017	85.327	-0.029	-0.029	0.000	0.000	0.000	0.000
146	B	161	ASN	0	0.007	-0.016	85.998	-0.019	-0.019	0.000	0.000	0.000	0.000
147	B	162	GLU	-1	-0.934	-0.950	90.197	3.310	3.310	0.000	0.000	0.000	0.000
148	B	163	THR	0	-0.020	-0.005	93.235	-0.041	-0.041	0.000	0.000	0.000	0.000
149	B	164	LEU	0	0.035	0.031	92.758	0.045	0.045	0.000	0.000	0.000	0.000
150	B	165	GLN	0	0.015	0.003	92.760	0.048	0.048	0.000	0.000	0.000	0.000
151	B	166	GLY	0	0.026	0.026	91.320	0.029	0.029	0.000	0.000	0.000	0.000
152	B	167	ARG	1	0.857	0.905	87.068	-3.510	-3.510	0.000	0.000	0.000	0.000
153	B	168	SER	0	-0.071	-0.048	87.969	0.038	0.038	0.000	0.000	0.000	0.000
154	B	169	GLY	0	0.009	0.018	88.816	0.009	0.009	0.000	0.000	0.000	0.000
155	B	170	CYS	0	-0.073	-0.007	84.136	0.033	0.033	0.000	0.000	0.000	0.000
156	B	171	PRO	0	0.003	-0.007	80.203	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	172	ARG	1	0.832	0.905	82.418	-3.517	-3.517	0.000	0.000	0.000	0.000
158	B	173	THR	0	-0.032	-0.019	82.731	0.024	0.024	0.000	0.000	0.000	0.000
159	B	174	ASP	-1	-0.777	-0.863	85.056	3.500	3.500	0.000	0.000	0.000	0.000
160	B	175	LEU	0	0.019	0.016	86.211	0.002	0.002	0.000	0.000	0.000	0.000
161	B	176	GLU	-1	-0.824	-0.908	89.385	3.296	3.296	0.000	0.000	0.000	0.000
162	B	177	LEU	0	-0.009	0.002	90.948	0.027	0.027	0.000	0.000	0.000	0.000
163	B	178	SER	0	-0.014	-0.016	92.991	0.010	0.010	0.000	0.000	0.000	0.000
164	B	179	VAL	0	-0.057	-0.030	91.938	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	180	GLY	0	-0.002	0.019	88.350	0.034	0.034	0.000	0.000	0.000	0.000
166	B	181	THR	0	-0.032	-0.026	84.252	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	182	GLU	-1	-0.805	-0.888	79.435	4.024	4.024	0.000	0.000	0.000	0.000
168	B	183	VAL	0	-0.020	-0.003	82.279	-0.040	-0.040	0.000	0.000	0.000	0.000
169	B	184	GLU	-1	-0.886	-0.942	75.498	4.190	4.190	0.000	0.000	0.000	0.000
170	B	185	MET	0	-0.021	0.003	77.468	-0.028	-0.028	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.817	0.890	67.323	-4.454	-4.454	0.000	0.000	0.000	0.000
172	B	187	ILE	0	-0.010	-0.009	72.788	-0.045	-0.045	0.000	0.000	0.000	0.000
173	B	188	PRO	0	0.019	0.019	69.880	0.068	0.068	0.000	0.000	0.000	0.000
174	B	189	TYR	0	-0.026	-0.019	65.192	-0.058	-0.058	0.000	0.000	0.000	0.000
175	B	190	VAL	0	-0.031	-0.023	68.319	0.047	0.047	0.000	0.000	0.000	0.000
176	B	191	SER	0	0.037	0.018	68.196	-0.037	-0.037	0.000	0.000	0.000	0.000
177	B	192	PRO	0	-0.009	-0.013	68.110	0.047	0.047	0.000	0.000	0.000	0.000
178	B	193	HIS	0	0.008	0.025	65.208	0.116	0.116	0.000	0.000	0.000	0.000
179	B	194	LEU	0	0.051	0.016	61.813	0.003	0.003	0.000	0.000	0.000	0.000
180	B	195	TYR	0	-0.065	-0.045	57.797	-0.015	-0.015	0.000	0.000	0.000	0.000
181	B	196	TYR	0	0.041	0.028	62.428	-0.031	-0.031	0.000	0.000	0.000	0.000
182	B	197	ASN	0	0.038	0.010	61.508	0.129	0.129	0.000	0.000	0.000	0.000
183	B	198	LEU	0	-0.021	-0.015	58.926	-0.087	-0.087	0.000	0.000	0.000	0.000
184	B	199	ILE	0	0.015	0.021	56.860	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	200	THR	0	-0.060	-0.039	61.354	-0.017	-0.017	0.000	0.000	0.000	0.000
186	B	201	GLY	0	0.053	0.031	64.442	-0.073	-0.073	0.000	0.000	0.000	0.000
187	B	202	GLN	0	-0.032	-0.015	64.384	-0.014	-0.014	0.000	0.000	0.000	0.000
188	B	203	GLY	0	0.060	0.020	66.263	0.073	0.073	0.000	0.000	0.000	0.000
189	B	204	SER	0	-0.069	-0.064	68.785	-0.028	-0.028	0.000	0.000	0.000	0.000
190	B	205	PHE	0	0.019	0.011	67.368	0.023	0.023	0.000	0.000	0.000	0.000
191	B	206	GLY	0	0.035	0.012	72.248	-0.046	-0.046	0.000	0.000	0.000	0.000
192	B	207	SER	0	-0.041	-0.027	75.768	0.042	0.042	0.000	0.000	0.000	0.000
193	B	208	ILE	0	-0.008	0.004	77.643	-0.030	-0.030	0.000	0.000	0.000	0.000
194	B	209	TYR	0	-0.019	-0.023	80.312	-0.010	-0.010	0.000	0.000	0.000	0.000
195	B	210	VAL	0	0.022	0.030	83.366	0.005	0.005	0.000	0.000	0.000	0.000
196	B	211	VAL	0	-0.010	-0.013	85.884	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	212	VAL	0	0.016	0.024	89.584	0.009	0.009	0.000	0.000	0.000	0.000
198	B	213	TYR	0	-0.017	-0.006	91.912	-0.022	-0.022	0.000	0.000	0.000	0.000
199	B	214	SER	0	-0.005	-0.019	93.839	-0.045	-0.045	0.000	0.000	0.000	0.000
200	B	215	GLN	0	0.005	-0.002	95.927	0.014	0.014	0.000	0.000	0.000	0.000
201	B	216	LEU	0	0.002	0.017	94.183	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	217	HIS	0	0.018	0.004	97.140	-0.033	-0.033	0.000	0.000	0.000	0.000
203	B	218	ASP	-1	-0.826	-0.910	98.631	3.249	3.249	0.000	0.000	0.000	0.000
204	B	219	GLN	0	0.016	-0.008	100.185	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	220	VAL	0	-0.026	-0.013	102.786	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	221	SER	0	-0.023	-0.018	105.476	-0.027	-0.027	0.000	0.000	0.000	0.000
207	B	222	GLY	0	0.002	0.032	102.238	-0.010	-0.010	0.000	0.000	0.000	0.000
208	B	223	THR	0	-0.021	-0.033	101.115	-0.013	-0.013	0.000	0.000	0.000	0.000
209	B	224	GLY	0	0.016	0.021	97.673	0.021	0.021	0.000	0.000	0.000	0.000
210	B	225	SER	0	-0.073	-0.060	92.922	0.001	0.001	0.000	0.000	0.000	0.000
211	B	226	ILE	0	-0.030	0.003	90.535	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	227	GLU	-1	-0.838	-0.933	85.673	3.706	3.706	0.000	0.000	0.000	0.000
213	B	228	TYR	0	-0.012	-0.012	83.992	0.007	0.007	0.000	0.000	0.000	0.000
214	B	229	THR	0	0.002	-0.008	78.644	0.002	0.002	0.000	0.000	0.000	0.000
215	B	230	VAL	0	-0.044	-0.013	77.814	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	231	TRP	0	0.012	-0.015	72.175	0.074	0.074	0.000	0.000	0.000	0.000
217	B	232	ALA	0	-0.016	-0.015	72.293	-0.036	-0.036	0.000	0.000	0.000	0.000
218	B	233	HIS	0	-0.019	-0.009	67.925	0.019	0.019	0.000	0.000	0.000	0.000
219	B	234	LEU	0	-0.024	-0.004	64.465	-0.041	-0.041	0.000	0.000	0.000	0.000
220	B	235	GLU	-1	-0.736	-0.855	65.065	4.528	4.528	0.000	0.000	0.000	0.000
221	B	236	ASP	-1	-0.822	-0.890	62.649	4.685	4.685	0.000	0.000	0.000	0.000
222	B	237	VAL	0	-0.012	0.011	59.960	0.032	0.032	0.000	0.000	0.000	0.000
223	B	238	ASP	-1	-0.788	-0.864	56.312	5.545	5.545	0.000	0.000	0.000	0.000
224	B	239	VAL	0	-0.002	0.002	55.456	-0.091	-0.091	0.000	0.000	0.000	0.000
225	B	240	GLN	0	-0.036	-0.035	53.206	0.187	0.187	0.000	0.000	0.000	0.000
226	B	241	TYR	0	0.039	0.007	48.520	-0.031	-0.031	0.000	0.000	0.000	0.000
227	B	242	PRO	0	0.058	0.037	47.819	-0.087	-0.087	0.000	0.000	0.000	0.000
228	B	243	THR	0	-0.024	-0.013	50.962	0.003	0.003	0.000	0.000	0.000	0.000
229	B	244	GLY	0	0.036	0.023	52.083	0.035	0.035	0.000	0.000	0.000	0.000
230	B	245	ALA	0	-0.059	-0.020	52.767	-0.045	-0.045	0.000	0.000	0.000	0.000
231	B	246	ASN	0	-0.015	-0.019	56.480	0.018	0.018	0.000	0.000	0.000	0.000
232	B	247	ILE	0	0.014	0.011	59.277	-0.024	-0.024	0.000	0.000	0.000	0.000
233	B	248	PHE	0	-0.037	-0.014	61.543	-0.050	-0.050	0.000	0.000	0.000	0.000
234	B	249	THR	0	0.015	-0.005	64.961	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	250	GLY	0	0.039	0.030	68.008	-0.074	-0.074	0.000	0.000	0.000	0.000
236	B	251	ASN	0	-0.040	-0.003	70.156	0.061	0.061	0.000	0.000	0.000	0.000
237	B	252	GLU	-1	-0.907	-0.972	69.076	4.391	4.391	0.000	0.000	0.000	0.000
238	B	253	ALA	0	0.024	0.010	70.590	-0.070	-0.070	0.000	0.000	0.000	0.000
239	B	254	TYR	0	0.062	0.037	68.417	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	255	ILE	0	-0.048	-0.009	72.512	-0.024	-0.024	0.000	0.000	0.000	0.000
241	B	256	LYS	1	0.892	0.918	74.870	-4.087	-4.087	0.000	0.000	0.000	0.000
242	B	257	GLY	0	-0.019	0.008	72.938	0.040	0.040	0.000	0.000	0.000	0.000
243	B	258	THR	0	0.027	0.028	71.454	0.009	0.009	0.000	0.000	0.000	0.000
244	B	259	SER	0	-0.009	0.002	74.303	-0.025	-0.025	0.000	0.000	0.000	0.000
245	B	260	ARG	1	0.882	0.920	69.038	-4.475	-4.475	0.000	0.000	0.000	0.000
246	B	261	TYR	0	0.057	0.021	69.759	0.022	0.022	0.000	0.000	0.000	0.000
247	B	262	ASP	-1	-0.840	-0.910	66.466	4.645	4.645	0.000	0.000	0.000	0.000
248	B	263	ALA	0	-0.012	-0.003	65.527	0.084	0.084	0.000	0.000	0.000	0.000
249	B	264	ALA	0	-0.066	-0.025	65.705	0.049	0.049	0.000	0.000	0.000	0.000
250	B	265	GLN	0	0.029	-0.004	60.063	0.028	0.028	0.000	0.000	0.000	0.000
251	B	266	LYS	1	0.925	0.959	62.328	-4.653	-4.653	0.000	0.000	0.000	0.000
252	B	267	ALA	0	0.022	0.028	57.799	0.000	0.000	0.000	0.000	0.000	0.000
253	B	268	HIS	0	-0.052	-0.035	58.110	0.086	0.086	0.000	0.000	0.000	0.000
254	B	269	ALA	0	-0.018	0.007	59.698	0.018	0.018	0.000	0.000	0.000	0.000
255	B	270	ALA	0	0.009	0.012	62.654	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:GLU)