FMO DATABASE

FMODB ID: Z662N

Calculation Name: 4ARM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ARM

Chain ID: B

ChEMBL ID:

UniProt ID: Q57159

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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5200479.04925
FMO2-HF: Nuclear repulsion	5064363.479798
FMO2-HF: Total energy	-136115.569452
FMO2-MP2: Total energy	-136517.818225

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:13:VAL)

Summations of interaction energy for fragment #1(B:13:VAL)

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.
-0.096	-7.809	9.741	4.665	-6.69	-0.025

Interaction energy analysis for fragmet #1(B:13:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : 0.016

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	15	ALA	0	0.018	0.016	2.439	3.110	-3.768	3.795	5.990	-2.906	-0.032
4	B	16	PHE	0	0.046	0.012	3.925	-0.683	-0.576	0.006	-0.022	-0.092	0.000
5	B	17	LEU	0	0.052	0.075	5.562	0.079	0.079	0.000	0.000	0.000	0.000
6	B	18	PHE	0	0.000	-0.010	7.323	0.081	0.081	0.000	0.000	0.000	0.000
7	B	19	SER	0	-0.039	-0.044	9.864	0.122	0.122	0.000	0.000	0.000	0.000
8	B	20	GLY	0	0.073	0.037	12.038	-0.031	-0.031	0.000	0.000	0.000	0.000
9	B	21	SER	0	-0.035	-0.028	15.325	-0.041	-0.041	0.000	0.000	0.000	0.000
10	B	22	THR	0	-0.035	-0.033	16.278	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	23	LEU	0	-0.015	0.017	18.390	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	24	SER	0	0.060	0.003	21.387	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	25	SER	0	0.008	0.011	23.474	0.005	0.005	0.000	0.000	0.000	0.000
14	B	26	TYR	0	0.034	0.023	23.810	0.008	0.008	0.000	0.000	0.000	0.000
15	B	27	ARG	1	0.854	0.911	24.969	0.113	0.113	0.000	0.000	0.000	0.000
16	B	28	PRO	0	0.011	0.027	23.605	0.010	0.010	0.000	0.000	0.000	0.000
17	B	29	ASN	0	0.038	0.010	26.862	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	30	PHE	0	-0.020	-0.028	22.128	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	31	GLU	-1	-0.932	-0.948	27.085	-0.156	-0.156	0.000	0.000	0.000	0.000
20	B	32	ALA	0	-0.012	0.011	26.627	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	33	ASN	0	0.031	-0.001	28.639	0.005	0.005	0.000	0.000	0.000	0.000
22	B	34	SER	0	0.003	-0.024	27.946	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	35	ILE	0	0.007	0.005	27.071	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	36	THR	0	0.029	0.014	24.992	-0.014	-0.014	0.000	0.000	0.000	0.000
25	B	37	ILE	0	-0.001	0.008	23.540	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	38	ALA	0	0.018	0.022	20.322	-0.016	-0.016	0.000	0.000	0.000	0.000
27	B	39	LEU	0	-0.026	0.003	19.106	-0.043	-0.043	0.000	0.000	0.000	0.000
28	B	40	PRO	0	0.008	0.000	16.506	0.013	0.013	0.000	0.000	0.000	0.000
29	B	41	HIS	1	0.799	0.900	18.459	0.340	0.340	0.000	0.000	0.000	0.000
30	B	42	TYR	0	0.035	0.008	17.150	-0.034	-0.034	0.000	0.000	0.000	0.000
31	B	43	VAL	0	-0.001	-0.001	21.802	0.030	0.030	0.000	0.000	0.000	0.000
32	B	44	ASP	-1	-0.874	-0.937	22.745	-0.251	-0.251	0.000	0.000	0.000	0.000
33	B	45	LEU	0	-0.036	-0.005	22.513	0.012	0.012	0.000	0.000	0.000	0.000
34	B	46	PRO	0	0.041	0.016	24.932	0.010	0.010	0.000	0.000	0.000	0.000
35	B	47	GLY	0	-0.014	-0.009	28.680	0.007	0.007	0.000	0.000	0.000	0.000
36	B	48	ARG	1	0.813	0.911	23.113	0.126	0.126	0.000	0.000	0.000	0.000
37	B	49	SER	0	0.005	0.007	26.329	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	50	ASN	0	-0.006	-0.012	19.966	-0.016	-0.016	0.000	0.000	0.000	0.000
39	B	51	PHE	0	0.049	0.013	19.446	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	52	LYS	1	0.884	0.960	19.612	0.366	0.366	0.000	0.000	0.000	0.000
41	B	53	LEU	0	-0.033	-0.014	17.568	-0.031	-0.031	0.000	0.000	0.000	0.000
42	B	54	MET	0	0.009	0.007	13.379	0.025	0.025	0.000	0.000	0.000	0.000
43	B	55	TYR	0	-0.032	-0.022	15.830	-0.034	-0.034	0.000	0.000	0.000	0.000
44	B	56	ILE	0	0.032	0.004	11.734	0.009	0.009	0.000	0.000	0.000	0.000
45	B	57	MET	0	0.011	-0.001	14.556	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	58	GLY	0	-0.005	0.005	16.316	0.034	0.034	0.000	0.000	0.000	0.000
47	B	59	PHE	0	0.001	-0.003	13.740	0.036	0.036	0.000	0.000	0.000	0.000
48	B	60	PRO	0	-0.024	0.008	15.461	-0.060	-0.060	0.000	0.000	0.000	0.000
49	B	61	ILE	0	-0.017	-0.028	10.313	-0.033	-0.033	0.000	0.000	0.000	0.000
50	B	62	ASP	-1	-0.780	-0.887	13.117	-0.313	-0.313	0.000	0.000	0.000	0.000
51	B	63	THR	0	-0.025	0.027	11.238	-0.079	-0.079	0.000	0.000	0.000	0.000
52	B	64	GLU	-1	-0.713	-0.874	12.046	-0.149	-0.149	0.000	0.000	0.000	0.000
53	B	65	MET	0	-0.032	-0.019	12.582	-0.100	-0.100	0.000	0.000	0.000	0.000
54	B	66	GLU	-1	-0.901	-0.943	14.952	-0.157	-0.157	0.000	0.000	0.000	0.000
55	B	67	LYS	1	0.977	0.997	17.540	0.366	0.366	0.000	0.000	0.000	0.000
56	B	68	ASP	-1	-0.861	-0.935	19.107	-0.237	-0.237	0.000	0.000	0.000	0.000
57	B	69	SER	0	-0.037	-0.029	18.669	-0.036	-0.036	0.000	0.000	0.000	0.000
58	B	70	GLU	-1	-0.827	-0.900	21.037	-0.308	-0.308	0.000	0.000	0.000	0.000
59	B	71	TYR	0	-0.038	-0.033	17.563	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	72	SER	0	-0.060	-0.087	14.519	-0.053	-0.053	0.000	0.000	0.000	0.000
61	B	73	ASN	0	-0.023	0.030	16.534	0.078	0.078	0.000	0.000	0.000	0.000
62	B	74	LYS	1	0.872	0.917	17.094	0.190	0.190	0.000	0.000	0.000	0.000
63	B	75	ILE	0	-0.032	-0.022	14.217	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	76	ARG	1	0.744	0.861	16.188	0.274	0.274	0.000	0.000	0.000	0.000
65	B	77	GLN	0	-0.012	-0.003	18.295	0.003	0.003	0.000	0.000	0.000	0.000
66	B	78	GLU	-1	-0.887	-0.937	17.656	0.062	0.062	0.000	0.000	0.000	0.000
67	B	79	SER	0	0.002	-0.003	20.113	0.003	0.003	0.000	0.000	0.000	0.000
68	B	80	LYS	1	0.948	0.958	22.475	0.017	0.017	0.000	0.000	0.000	0.000
69	B	81	ILE	0	-0.036	-0.009	24.021	0.007	0.007	0.000	0.000	0.000	0.000
70	B	82	SER	0	0.026	0.019	23.148	0.011	0.011	0.000	0.000	0.000	0.000
71	B	83	LYS	1	0.993	0.990	16.507	-0.182	-0.182	0.000	0.000	0.000	0.000
72	B	84	THR	0	-0.013	-0.013	21.559	0.007	0.007	0.000	0.000	0.000	0.000
73	B	85	GLU	-1	-0.850	-0.944	23.567	0.087	0.087	0.000	0.000	0.000	0.000
74	B	86	GLY	0	-0.027	0.002	25.702	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	87	THR	0	-0.001	0.001	26.290	0.008	0.008	0.000	0.000	0.000	0.000
76	B	88	VAL	0	-0.009	-0.002	24.995	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	89	SER	0	0.033	0.013	27.268	0.003	0.003	0.000	0.000	0.000	0.000
78	B	90	TYR	0	-0.008	-0.066	29.679	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	91	GLU	-1	-0.829	-0.861	31.317	-0.011	-0.011	0.000	0.000	0.000	0.000
80	B	92	GLN	0	-0.046	-0.011	28.254	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	93	LYS	1	0.914	0.964	26.677	0.059	0.059	0.000	0.000	0.000	0.000
82	B	94	ILE	0	-0.005	-0.009	21.631	0.000	0.000	0.000	0.000	0.000	0.000
83	B	95	THR	0	0.021	0.014	18.032	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	96	VAL	0	-0.029	0.005	15.755	0.015	0.015	0.000	0.000	0.000	0.000
85	B	97	GLU	-1	-0.786	-0.891	12.849	-0.308	-0.308	0.000	0.000	0.000	0.000
86	B	98	THR	0	0.022	0.000	9.344	0.114	0.114	0.000	0.000	0.000	0.000
87	B	99	GLY	0	0.012	-0.003	6.312	-0.278	-0.278	0.000	0.000	0.000	0.000
88	B	100	GLN	0	0.044	0.010	2.026	0.961	-0.797	5.193	-0.888	-2.547	0.002
89	B	101	GLU	-1	-0.802	-0.852	5.018	-0.484	-0.458	-0.001	-0.004	-0.020	0.000
90	B	102	LYS	1	0.832	0.896	2.358	-3.118	-2.556	0.749	-0.393	-0.917	0.005
91	B	103	ASP	-1	-0.870	-0.918	7.614	-0.484	-0.484	0.000	0.000	0.000	0.000
92	B	104	GLY	0	-0.038	-0.007	10.850	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	105	VAL	0	-0.001	0.007	7.978	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	106	LYS	1	0.862	0.937	8.422	0.152	0.152	0.000	0.000	0.000	0.000
95	B	107	VAL	0	-0.011	-0.006	6.475	-0.050	-0.050	0.000	0.000	0.000	0.000
96	B	108	TYR	0	-0.048	-0.089	7.399	-0.042	-0.042	0.000	0.000	0.000	0.000
97	B	109	ARG	1	0.837	0.931	9.664	0.306	0.306	0.000	0.000	0.000	0.000
98	B	110	VAL	0	0.003	0.005	11.201	0.128	0.128	0.000	0.000	0.000	0.000
99	B	111	MET	0	-0.026	-0.001	13.232	-0.023	-0.023	0.000	0.000	0.000	0.000
100	B	112	VAL	0	-0.009	-0.003	15.763	0.017	0.017	0.000	0.000	0.000	0.000
101	B	113	LEU	0	-0.012	-0.009	19.295	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	114	GLU	-1	-0.882	-0.938	21.122	-0.108	-0.108	0.000	0.000	0.000	0.000
103	B	115	GLY	0	0.040	0.030	23.522	0.003	0.003	0.000	0.000	0.000	0.000
104	B	116	THR	0	-0.045	-0.050	25.055	0.009	0.009	0.000	0.000	0.000	0.000
105	B	117	ILE	0	0.059	0.031	25.295	0.002	0.002	0.000	0.000	0.000	0.000
106	B	118	ALA	0	0.010	0.003	25.581	0.009	0.009	0.000	0.000	0.000	0.000
107	B	119	GLU	-1	-0.818	-0.890	25.177	-0.033	-0.033	0.000	0.000	0.000	0.000
108	B	120	SER	0	-0.038	-0.040	21.682	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	121	ILE	0	-0.035	-0.022	21.617	0.011	0.011	0.000	0.000	0.000	0.000
110	B	122	GLU	-1	-0.914	-0.942	22.872	0.033	0.033	0.000	0.000	0.000	0.000
111	B	123	HIS	0	-0.041	-0.030	18.005	0.021	0.021	0.000	0.000	0.000	0.000
112	B	124	LEU	0	-0.046	-0.040	16.417	0.007	0.007	0.000	0.000	0.000	0.000
113	B	125	ASP	-1	-0.905	-0.948	18.463	0.154	0.154	0.000	0.000	0.000	0.000
114	B	126	LYS	1	0.841	0.945	19.494	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	127	LYS	1	0.984	0.990	18.510	-0.195	-0.195	0.000	0.000	0.000	0.000
116	B	128	GLU	-1	-0.882	-0.956	17.396	0.038	0.038	0.000	0.000	0.000	0.000
117	B	129	ASN	0	0.009	0.008	14.461	-0.031	-0.031	0.000	0.000	0.000	0.000
118	B	130	GLU	-1	-0.902	-0.947	13.727	0.333	0.333	0.000	0.000	0.000	0.000
119	B	131	ASP	-1	-0.876	-0.929	10.888	0.531	0.531	0.000	0.000	0.000	0.000
120	B	132	ILE	0	-0.041	-0.016	8.033	0.202	0.202	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.018	0.021	8.735	0.074	0.074	0.000	0.000	0.000	0.000
122	B	134	ASN	0	-0.072	-0.048	11.064	0.033	0.033	0.000	0.000	0.000	0.000
123	B	135	ASN	0	-0.072	-0.024	6.616	0.234	0.234	0.000	0.000	0.000	0.000
124	B	136	ASN	0	-0.109	-0.067	4.435	0.461	0.689	-0.001	-0.018	-0.208	0.000
125	B	137	ARG	1	0.920	0.982	5.383	-0.905	-0.905	0.000	0.000	0.000	0.000
126	B	138	ASN	0	0.031	0.000	8.359	-0.204	-0.204	0.000	0.000	0.000	0.000
127	B	139	ARG	1	0.813	0.902	11.804	0.223	0.223	0.000	0.000	0.000	0.000
128	B	140	ILE	0	-0.005	0.003	14.421	-0.026	-0.026	0.000	0.000	0.000	0.000
129	B	141	VAL	0	-0.014	-0.002	16.788	0.007	0.007	0.000	0.000	0.000	0.000
130	B	142	LEU	0	0.007	-0.006	19.334	0.002	0.002	0.000	0.000	0.000	0.000
131	B	143	ALA	0	0.063	0.020	23.078	-0.018	-0.018	0.000	0.000	0.000	0.000
132	B	144	ASP	-1	-0.879	-0.919	25.302	-0.055	-0.055	0.000	0.000	0.000	0.000
133	B	145	ASN	0	-0.048	-0.021	21.164	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	146	THR	0	-0.025	-0.007	21.233	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	147	VAL	0	0.007	-0.008	16.094	0.001	0.001	0.000	0.000	0.000	0.000
136	B	148	ILE	0	-0.007	0.014	18.450	0.015	0.015	0.000	0.000	0.000	0.000
137	B	149	ASN	0	-0.027	-0.032	13.461	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	150	PHE	0	-0.012	-0.024	14.216	0.004	0.004	0.000	0.000	0.000	0.000
139	B	151	ASP	-1	-0.889	-0.947	13.072	0.320	0.320	0.000	0.000	0.000	0.000
140	B	152	ASN	0	-0.025	-0.024	12.606	0.053	0.053	0.000	0.000	0.000	0.000
141	B	153	ILE	0	0.074	0.032	13.814	-0.062	-0.062	0.000	0.000	0.000	0.000
142	B	154	SER	0	0.009	0.001	15.229	-0.047	-0.047	0.000	0.000	0.000	0.000
143	B	155	GLN	0	0.027	0.031	17.415	-0.027	-0.027	0.000	0.000	0.000	0.000
144	B	156	LEU	0	0.010	0.024	15.670	-0.026	-0.026	0.000	0.000	0.000	0.000
145	B	157	LYS	1	0.947	0.962	18.268	-0.227	-0.227	0.000	0.000	0.000	0.000
146	B	158	GLU	-1	-0.913	-0.963	21.000	0.106	0.106	0.000	0.000	0.000	0.000
147	B	159	PHE	0	-0.001	0.000	21.441	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	160	LEU	0	-0.008	-0.005	20.916	-0.017	-0.017	0.000	0.000	0.000	0.000
149	B	161	ARG	1	0.955	0.988	22.840	-0.143	-0.143	0.000	0.000	0.000	0.000
150	B	162	ARG	1	0.882	0.955	23.959	-0.103	-0.103	0.000	0.000	0.000	0.000
151	B	163	SER	0	-0.026	-0.022	25.971	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	164	VAL	0	-0.031	-0.012	28.276	-0.008	-0.008	0.000	0.000	0.000	0.000
153	B	165	ASN	0	-0.051	-0.018	29.982	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	166	ILE	0	0.021	0.016	32.943	0.000	0.000	0.000	0.000	0.000	0.000
155	B	167	VAL	0	0.000	-0.001	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	168	ASP	-1	-0.817	-0.930	33.294	0.068	0.068	0.000	0.000	0.000	0.000
157	B	169	HIS	1	0.840	0.883	34.905	-0.043	-0.043	0.000	0.000	0.000	0.000
158	B	170	ASP	-1	-0.859	-0.900	32.859	0.075	0.075	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.056	-0.028	35.038	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	172	PHE	0	-0.023	0.015	38.182	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	173	SER	0	0.018	-0.007	40.028	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	174	SER	0	-0.045	-0.040	39.644	0.001	0.001	0.000	0.000	0.000	0.000
163	B	175	ASN	0	0.033	-0.017	41.609	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	176	GLY	0	-0.054	-0.004	43.651	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	177	PHE	0	-0.047	-0.041	41.423	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	178	GLU	-1	-0.814	-0.885	44.579	0.030	0.030	0.000	0.000	0.000	0.000
167	B	179	GLY	0	-0.012	0.026	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	180	PHE	0	0.004	-0.020	42.612	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	181	ASN	0	0.009	0.008	45.316	0.003	0.003	0.000	0.000	0.000	0.000
170	B	182	PRO	0	0.030	0.024	45.263	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	183	THR	0	0.016	0.029	47.301	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	184	SER	0	-0.023	0.014	50.913	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	185	HIS	0	-0.054	-0.041	50.081	0.000	0.000	0.000	0.000	0.000	0.000
174	B	186	PHE	0	0.043	0.009	55.090	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	187	PRO	0	-0.002	0.027	54.195	0.000	0.000	0.000	0.000	0.000	0.000
176	B	188	SER	0	0.005	-0.004	56.278	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	189	ASN	0	0.018	0.023	59.746	0.000	0.000	0.000	0.000	0.000	0.000
178	B	190	PRO	0	0.039	-0.003	63.032	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	191	SER	0	-0.075	-0.048	65.717	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	192	SER	0	-0.010	0.009	62.068	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	193	ASP	-1	-0.827	-0.920	65.171	0.016	0.016	0.000	0.000	0.000	0.000
182	B	194	TYR	0	-0.044	-0.033	60.398	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	195	PHE	0	-0.045	0.015	62.435	0.000	0.000	0.000	0.000	0.000	0.000
184	B	196	ASN	0	0.054	-0.017	63.752	0.000	0.000	0.000	0.000	0.000	0.000
185	B	197	SER	0	-0.025	-0.007	61.230	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	198	THR	0	-0.050	-0.017	58.032	0.000	0.000	0.000	0.000	0.000	0.000
187	B	199	GLY	0	0.056	0.003	58.255	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	200	VAL	0	-0.057	-0.018	55.097	0.001	0.001	0.000	0.000	0.000	0.000
189	B	201	ALA	0	-0.018	-0.008	52.133	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	202	PHE	0	0.010	-0.003	48.894	0.001	0.001	0.000	0.000	0.000	0.000
191	B	203	GLY	0	0.017	0.002	46.042	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	204	SER	0	-0.004	-0.009	43.907	0.001	0.001	0.000	0.000	0.000	0.000
193	B	205	GLY	0	0.057	0.029	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	206	VAL	0	-0.037	-0.005	46.920	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	207	ASP	-1	-0.790	-0.886	49.898	0.021	0.021	0.000	0.000	0.000	0.000
196	B	208	LEU	0	0.002	-0.012	51.918	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	209	GLY	0	0.033	0.021	55.389	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	210	GLN	0	-0.118	-0.063	57.615	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	211	ARG	1	0.921	0.974	51.239	-0.018	-0.018	0.000	0.000	0.000	0.000
200	B	212	SER	0	0.025	0.011	56.085	0.000	0.000	0.000	0.000	0.000	0.000
201	B	213	LYS	1	0.868	0.899	52.676	-0.015	-0.015	0.000	0.000	0.000	0.000
202	B	214	GLN	0	-0.020	-0.017	52.571	0.000	0.000	0.000	0.000	0.000	0.000
203	B	215	ASP	-1	-0.845	-0.922	52.638	0.009	0.009	0.000	0.000	0.000	0.000
204	B	216	LEU	0	-0.004	-0.004	49.343	0.000	0.000	0.000	0.000	0.000	0.000
205	B	217	LEU	0	-0.035	-0.010	48.175	0.000	0.000	0.000	0.000	0.000	0.000
206	B	218	ASN	0	-0.032	-0.015	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	219	ASP	-1	-0.821	-0.880	46.875	0.010	0.010	0.000	0.000	0.000	0.000
208	B	220	GLY	0	-0.009	0.003	43.828	0.001	0.001	0.000	0.000	0.000	0.000
209	B	221	VAL	0	-0.050	-0.025	43.281	0.002	0.002	0.000	0.000	0.000	0.000
210	B	222	PRO	0	0.003	0.002	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	223	GLN	0	0.018	-0.013	44.513	0.000	0.000	0.000	0.000	0.000	0.000
212	B	224	TYR	0	0.017	0.003	40.735	0.001	0.001	0.000	0.000	0.000	0.000
213	B	225	ILE	0	-0.003	0.010	42.710	0.001	0.001	0.000	0.000	0.000	0.000
214	B	226	ALA	0	0.029	0.005	47.162	0.000	0.000	0.000	0.000	0.000	0.000
215	B	227	ASP	-1	-0.787	-0.892	49.999	0.016	0.016	0.000	0.000	0.000	0.000
216	B	228	ARG	1	0.835	0.944	47.644	-0.034	-0.034	0.000	0.000	0.000	0.000
217	B	229	LEU	0	-0.022	-0.009	49.714	0.001	0.001	0.000	0.000	0.000	0.000
218	B	230	ASP	-1	-0.769	-0.874	53.361	0.016	0.016	0.000	0.000	0.000	0.000
219	B	231	GLY	0	-0.055	-0.025	56.473	0.001	0.001	0.000	0.000	0.000	0.000
220	B	232	TYR	0	-0.086	-0.098	55.865	0.000	0.000	0.000	0.000	0.000	0.000
221	B	233	TYR	0	-0.051	-0.036	52.703	0.000	0.000	0.000	0.000	0.000	0.000
222	B	234	MET	0	-0.061	-0.027	58.065	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	235	LEU	0	-0.020	0.023	60.584	0.000	0.000	0.000	0.000	0.000	0.000
224	B	236	ARG	1	0.945	0.951	60.961	-0.013	-0.013	0.000	0.000	0.000	0.000
225	B	237	GLY	0	0.020	0.032	63.182	0.000	0.000	0.000	0.000	0.000	0.000
226	B	238	LYS	1	0.857	0.891	64.339	-0.017	-0.017	0.000	0.000	0.000	0.000
227	B	239	GLU	-1	-0.914	-0.948	65.036	0.016	0.016	0.000	0.000	0.000	0.000
228	B	240	ALA	0	0.013	0.008	60.435	0.001	0.001	0.000	0.000	0.000	0.000
229	B	241	TYR	0	-0.041	-0.017	61.324	0.001	0.001	0.000	0.000	0.000	0.000
230	B	242	ASP	-1	-0.785	-0.885	62.748	0.021	0.021	0.000	0.000	0.000	0.000
231	B	243	LYS	1	0.929	0.992	60.135	-0.020	-0.020	0.000	0.000	0.000	0.000
232	B	244	VAL	0	-0.001	0.006	57.209	0.001	0.001	0.000	0.000	0.000	0.000
233	B	245	ARG	1	0.854	0.931	59.184	-0.022	-0.022	0.000	0.000	0.000	0.000
234	B	246	THR	0	-0.108	-0.063	61.827	0.000	0.000	0.000	0.000	0.000	0.000
235	B	247	ALA	0	-0.003	-0.002	60.315	0.000	0.000	0.000	0.000	0.000	0.000
236	B	248	PRO	0	0.041	0.067	55.658	0.000	0.000	0.000	0.000	0.000	0.000
237	B	249	LEU	0	0.008	0.004	51.056	0.000	0.000	0.000	0.000	0.000	0.000
238	B	250	THR	0	-0.005	-0.026	48.163	0.000	0.000	0.000	0.000	0.000	0.000
239	B	251	LEU	0	-0.057	-0.024	46.100	0.000	0.000	0.000	0.000	0.000	0.000
240	B	252	SER	0	-0.001	-0.015	42.599	0.003	0.003	0.000	0.000	0.000	0.000
241	B	253	ASP	-1	-0.803	-0.925	40.190	0.057	0.057	0.000	0.000	0.000	0.000
242	B	254	ASN	0	-0.008	-0.014	35.932	0.000	0.000	0.000	0.000	0.000	0.000
243	B	255	GLU	-1	-0.832	-0.911	39.484	0.035	0.035	0.000	0.000	0.000	0.000
244	B	256	ALA	0	0.040	0.020	42.588	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	257	HIS	0	0.049	0.036	38.682	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	258	LEU	0	-0.031	0.006	38.745	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	259	LEU	0	0.015	-0.002	40.405	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	260	SER	0	0.013	-0.020	42.400	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	261	ASN	0	0.034	0.001	37.401	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	262	ILE	0	0.035	0.050	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	263	TYR	0	-0.061	-0.056	42.291	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	264	ILE	0	0.012	0.018	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	265	ASP	-1	-0.824	-0.890	38.074	0.027	0.027	0.000	0.000	0.000	0.000
254	B	266	LYS	1	0.790	0.887	41.236	-0.014	-0.014	0.000	0.000	0.000	0.000
255	B	267	PHE	0	-0.073	-0.037	44.496	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	268	SER	0	0.031	-0.017	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	269	HIS	1	0.881	0.926	38.730	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	270	LYS	1	0.914	0.975	43.251	-0.012	-0.012	0.000	0.000	0.000	0.000
259	B	271	ILE	0	-0.020	-0.001	43.849	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	272	GLU	-1	-0.812	-0.854	39.042	0.003	0.003	0.000	0.000	0.000	0.000
261	B	273	GLY	0	0.013	0.007	42.895	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	274	LEU	0	0.001	-0.005	45.601	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	275	PHE	0	-0.014	-0.007	40.624	0.000	0.000	0.000	0.000	0.000	0.000
264	B	276	ASN	0	0.046	0.004	40.577	0.000	0.000	0.000	0.000	0.000	0.000
265	B	277	ASP	-1	-0.933	-0.957	44.097	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	278	ALA	0	-0.081	-0.034	46.692	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	279	ASN	0	-0.048	-0.014	44.892	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	280	ILE	0	0.032	0.018	42.787	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	281	GLY	0	-0.029	-0.017	41.823	0.001	0.001	0.000	0.000	0.000	0.000
270	B	282	LEU	0	-0.029	-0.027	36.960	0.000	0.000	0.000	0.000	0.000	0.000
271	B	283	ARG	1	0.852	0.914	37.382	0.011	0.011	0.000	0.000	0.000	0.000
272	B	284	PHE	0	0.009	-0.012	37.827	0.003	0.003	0.000	0.000	0.000	0.000
273	B	285	SER	0	-0.048	-0.034	33.981	0.004	0.004	0.000	0.000	0.000	0.000
274	B	286	ASP	-1	-0.884	-0.949	33.323	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	287	LEU	0	-0.076	-0.023	33.990	0.003	0.003	0.000	0.000	0.000	0.000
276	B	288	PRO	0	0.028	0.022	32.670	0.001	0.001	0.000	0.000	0.000	0.000
277	B	289	LEU	0	0.044	0.027	31.056	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	290	ARG	1	0.865	0.939	31.492	-0.067	-0.067	0.000	0.000	0.000	0.000
279	B	291	THR	0	0.031	-0.014	36.073	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	292	ARG	1	0.784	0.897	32.089	-0.030	-0.030	0.000	0.000	0.000	0.000
281	B	293	THR	0	0.002	-0.027	36.745	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	294	ALA	0	-0.001	0.009	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	295	LEU	0	-0.013	-0.011	41.758	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	296	VAL	0	-0.006	0.000	41.469	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	297	SER	0	-0.023	-0.019	43.434	0.000	0.000	0.000	0.000	0.000	0.000
286	B	298	ILE	0	-0.008	-0.001	45.049	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	299	GLY	0	-0.001	-0.009	47.359	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	300	TYR	0	-0.072	-0.039	46.433	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	301	GLN	0	0.064	0.045	48.639	0.000	0.000	0.000	0.000	0.000	0.000
290	B	302	LYS	1	0.848	0.915	51.308	-0.022	-0.022	0.000	0.000	0.000	0.000
291	B	303	GLY	0	-0.006	0.001	52.148	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	304	PHE	0	0.020	0.000	49.300	0.000	0.000	0.000	0.000	0.000	0.000
293	B	305	LYS	1	0.925	0.990	50.269	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	306	LEU	0	0.096	0.045	47.134	0.000	0.000	0.000	0.000	0.000	0.000
295	B	307	SER	0	0.012	0.011	51.609	0.000	0.000	0.000	0.000	0.000	0.000
296	B	308	ARG	1	0.895	0.944	53.753	-0.011	-0.011	0.000	0.000	0.000	0.000
297	B	309	THR	0	-0.074	-0.056	53.027	0.000	0.000	0.000	0.000	0.000	0.000
298	B	310	ALA	0	0.017	0.011	51.389	0.001	0.001	0.000	0.000	0.000	0.000
299	B	311	PRO	0	0.057	0.033	52.257	0.000	0.000	0.000	0.000	0.000	0.000
300	B	312	THR	0	-0.020	-0.018	53.273	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	313	VAL	0	0.071	0.036	47.433	0.000	0.000	0.000	0.000	0.000	0.000
302	B	314	TRP	0	0.018	0.004	47.071	0.000	0.000	0.000	0.000	0.000	0.000
303	B	315	ASN	0	0.005	-0.019	49.220	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	316	LYS	1	0.862	0.960	47.479	-0.015	-0.015	0.000	0.000	0.000	0.000
305	B	317	VAL	0	0.010	0.010	43.871	0.000	0.000	0.000	0.000	0.000	0.000
306	B	318	ILE	0	-0.036	-0.011	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	319	ALA	0	-0.009	-0.008	46.857	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	320	LYS	1	0.892	0.956	41.343	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	321	ASP	-1	-0.823	-0.903	43.499	0.017	0.017	0.000	0.000	0.000	0.000
310	B	322	TRP	0	0.049	-0.003	39.852	0.002	0.002	0.000	0.000	0.000	0.000
311	B	323	ASN	0	0.078	0.026	43.010	0.004	0.004	0.000	0.000	0.000	0.000
312	B	324	GLY	0	-0.009	0.002	44.778	0.001	0.001	0.000	0.000	0.000	0.000
313	B	325	LEU	0	-0.025	-0.015	42.800	0.000	0.000	0.000	0.000	0.000	0.000
314	B	326	VAL	0	0.005	0.014	42.834	0.000	0.000	0.000	0.000	0.000	0.000
315	B	327	ASN	0	-0.010	-0.015	45.700	0.002	0.002	0.000	0.000	0.000	0.000
316	B	328	ALA	0	-0.047	-0.016	49.121	0.000	0.000	0.000	0.000	0.000	0.000
317	B	329	PHE	0	-0.007	-0.008	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	330	ASN	0	0.006	-0.006	47.055	0.001	0.001	0.000	0.000	0.000	0.000
319	B	331	ASN	0	-0.034	-0.018	50.382	0.001	0.001	0.000	0.000	0.000	0.000
320	B	332	ILE	0	-0.058	-0.006	51.239	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	333	VAL	0	-0.016	-0.010	54.565	0.002	0.002	0.000	0.000	0.000	0.000
322	B	334	ASP	-1	-0.795	-0.911	54.306	0.023	0.023	0.000	0.000	0.000	0.000
323	B	335	GLY	0	0.023	0.028	57.290	0.000	0.000	0.000	0.000	0.000	0.000
324	B	336	MET	0	-0.021	0.004	52.427	0.001	0.001	0.000	0.000	0.000	0.000
325	B	337	SER	0	0.031	0.010	51.803	0.001	0.001	0.000	0.000	0.000	0.000
326	B	338	ASP	-1	-0.865	-0.924	49.934	0.037	0.037	0.000	0.000	0.000	0.000
327	B	339	ARG	1	0.737	0.850	46.508	-0.031	-0.031	0.000	0.000	0.000	0.000
328	B	340	ARG	1	0.731	0.810	47.022	-0.027	-0.027	0.000	0.000	0.000	0.000
329	B	341	LYS	1	0.950	0.970	47.343	-0.030	-0.030	0.000	0.000	0.000	0.000
330	B	342	ARG	1	0.870	0.941	43.629	-0.041	-0.041	0.000	0.000	0.000	0.000
331	B	343	GLU	-1	-0.682	-0.791	42.598	0.032	0.032	0.000	0.000	0.000	0.000
332	B	344	GLY	0	0.040	0.011	42.703	0.000	0.000	0.000	0.000	0.000	0.000
333	B	345	ALA	0	-0.009	-0.012	41.463	0.000	0.000	0.000	0.000	0.000	0.000
334	B	346	LEU	0	-0.048	-0.013	37.664	0.003	0.003	0.000	0.000	0.000	0.000
335	B	347	VAL	0	0.005	0.004	37.833	0.001	0.001	0.000	0.000	0.000	0.000
336	B	348	GLN	0	-0.017	-0.023	38.719	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	349	LYS	1	0.905	0.979	31.608	-0.073	-0.073	0.000	0.000	0.000	0.000
338	B	350	ASP	-1	-0.708	-0.847	34.080	0.050	0.050	0.000	0.000	0.000	0.000
339	B	351	ILE	0	-0.053	-0.021	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	352	ASP	-1	-0.864	-0.925	35.525	0.050	0.050	0.000	0.000	0.000	0.000
341	B	353	SER	0	-0.086	-0.037	30.485	0.006	0.006	0.000	0.000	0.000	0.000
342	B	354	GLY	0	0.005	0.015	30.456	0.002	0.002	0.000	0.000	0.000	0.000
343	B	355	LEU	0	-0.075	-0.043	29.007	-0.005	-0.005	0.000	0.000	0.000	0.000
344	B	356	LEU	0	-0.044	-0.012	32.466	-0.005	-0.005	0.000	0.000	0.000	0.000
345	B	357	LYS	1	0.849	0.917	30.800	-0.024	-0.024	0.000	0.000	0.000	0.000
346	B	358	LEU	0	0.015	0.002	36.656	-0.002	-0.002	0.000	0.000	0.000	0.000
347	B	359	GLU	-1	-0.958	-0.963	40.143	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:VAL)