FMO DATABASE

FMODB ID: 89Z8Y

Calculation Name: 5H3W-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H3W

Chain ID: B

ChEMBL ID:

UniProt ID: A4VWG9

Base Structure: X-ray

Registration Date: 2023-09-24

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3061071.124849
FMO2-HF: Nuclear repulsion	2961845.017046
FMO2-HF: Total energy	-99226.107803
FMO2-MP2: Total energy	-99519.934237

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:3:ARG)

Summations of interaction energy for fragment #1(B:3:ARG)

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.
178.766	185.857	2.539	-3.461	-6.17	0

Interaction energy analysis for fragmet #1(B:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.916 / q_NPA : 0.923

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	5	ARG	1	0.957	0.980	2.206	52.614	58.514	2.053	-3.169	-4.784	0.002
4	B	6	VAL	0	0.005	0.008	2.444	6.049	7.110	0.487	-0.280	-1.269	-0.002
5	B	7	ALA	0	0.080	0.035	4.755	4.075	4.205	-0.001	-0.012	-0.117	0.000
6	B	8	GLN	0	0.019	0.010	6.374	-0.766	-0.766	0.000	0.000	0.000	0.000
7	B	9	GLN	0	0.042	0.017	5.778	3.333	3.333	0.000	0.000	0.000	0.000
8	B	10	ALA	0	0.049	0.033	8.641	2.332	2.332	0.000	0.000	0.000	0.000
9	B	11	ASN	0	0.047	0.028	10.883	1.917	1.917	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.934	-0.960	10.199	-22.653	-22.653	0.000	0.000	0.000	0.000
11	B	13	LEU	0	-0.022	0.006	12.866	1.316	1.316	0.000	0.000	0.000	0.000
12	B	14	ILE	0	0.058	0.024	14.708	1.051	1.051	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.874	0.920	14.439	20.090	20.090	0.000	0.000	0.000	0.000
14	B	16	ARG	1	0.882	0.942	13.986	18.805	18.805	0.000	0.000	0.000	0.000
15	B	17	VAL	0	0.047	0.019	18.720	0.726	0.726	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.032	0.023	20.889	0.704	0.704	0.000	0.000	0.000	0.000
17	B	19	SER	0	0.028	0.006	21.857	0.391	0.391	0.000	0.000	0.000	0.000
18	B	20	GLU	-1	-0.829	-0.892	22.515	-11.595	-11.595	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.009	0.013	24.766	0.605	0.605	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.894	-0.923	26.200	-10.718	-10.718	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.809	0.883	24.902	12.113	12.113	0.000	0.000	0.000	0.000
22	B	24	ASN	0	-0.007	-0.030	28.159	0.697	0.697	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.911	0.943	28.122	10.570	10.570	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.848	0.903	29.728	10.400	10.400	0.000	0.000	0.000	0.000
25	B	27	LYS	1	0.849	0.927	32.547	9.380	9.380	0.000	0.000	0.000	0.000
26	B	28	LEU	0	0.004	0.009	34.949	0.210	0.210	0.000	0.000	0.000	0.000
27	B	29	ILE	0	0.023	0.014	36.874	0.202	0.202	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.936	0.967	37.721	8.211	8.211	0.000	0.000	0.000	0.000
29	B	31	GLN	0	0.072	0.041	37.596	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.843	-0.937	40.840	-7.313	-7.313	0.000	0.000	0.000	0.000
31	B	33	GLN	0	-0.087	-0.042	42.681	0.089	0.089	0.000	0.000	0.000	0.000
32	B	34	GLU	-1	-0.910	-0.962	42.504	-7.106	-7.106	0.000	0.000	0.000	0.000
33	B	35	LEU	0	-0.036	-0.021	45.194	0.171	0.171	0.000	0.000	0.000	0.000
34	B	36	ALA	0	-0.040	-0.014	47.056	0.158	0.158	0.000	0.000	0.000	0.000
35	B	37	ASP	-1	-0.865	-0.916	47.742	-6.376	-6.376	0.000	0.000	0.000	0.000
36	B	38	THR	0	-0.103	-0.053	48.840	0.093	0.093	0.000	0.000	0.000	0.000
37	B	39	GLU	-1	-0.822	-0.894	51.333	-5.493	-5.493	0.000	0.000	0.000	0.000
38	B	40	THR	0	0.017	0.006	55.011	-0.036	-0.036	0.000	0.000	0.000	0.000
39	B	41	ALA	0	0.012	0.002	55.863	0.089	0.089	0.000	0.000	0.000	0.000
40	B	42	GLU	-1	-0.818	-0.912	57.744	-4.918	-4.918	0.000	0.000	0.000	0.000
41	B	43	LEU	0	-0.024	-0.011	61.442	0.058	0.058	0.000	0.000	0.000	0.000
42	B	44	VAL	0	0.007	0.012	63.587	0.078	0.078	0.000	0.000	0.000	0.000
43	B	45	ARG	1	0.885	0.934	64.514	4.913	4.913	0.000	0.000	0.000	0.000
44	B	46	GLN	0	0.004	-0.004	63.670	0.059	0.059	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.751	0.850	67.483	4.569	4.569	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.052	0.042	69.027	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.871	-0.904	70.692	-4.301	-4.301	0.000	0.000	0.000	0.000
48	B	50	ILE	0	0.004	-0.008	73.299	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.004	0.004	76.017	0.071	0.071	0.000	0.000	0.000	0.000
50	B	52	THR	0	0.015	0.008	77.460	-0.027	-0.027	0.000	0.000	0.000	0.000
51	B	53	THR	0	-0.056	-0.019	77.183	0.018	0.018	0.000	0.000	0.000	0.000
52	B	87	SER	0	0.008	-0.015	72.881	0.016	0.016	0.000	0.000	0.000	0.000
53	B	88	GLN	0	0.070	0.032	72.928	-0.043	-0.043	0.000	0.000	0.000	0.000
54	B	89	ASN	0	0.011	0.022	68.907	0.011	0.011	0.000	0.000	0.000	0.000
55	B	90	ALA	0	0.042	0.015	68.625	-0.078	-0.078	0.000	0.000	0.000	0.000
56	B	91	GLN	0	0.063	0.005	66.377	-0.068	-0.068	0.000	0.000	0.000	0.000
57	B	92	ARG	1	0.890	0.950	62.823	4.845	4.845	0.000	0.000	0.000	0.000
58	B	93	TYR	0	0.057	0.022	62.290	-0.082	-0.082	0.000	0.000	0.000	0.000
59	B	94	PHE	0	0.053	0.017	62.474	-0.091	-0.091	0.000	0.000	0.000	0.000
60	B	95	LYS	1	0.932	0.961	60.112	4.959	4.959	0.000	0.000	0.000	0.000
61	B	96	LYS	1	0.810	0.890	56.836	5.424	5.424	0.000	0.000	0.000	0.000
62	B	97	TYR	0	0.036	0.036	57.489	-0.108	-0.108	0.000	0.000	0.000	0.000
63	B	98	GLN	0	0.028	0.009	55.776	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	99	LYS	1	0.913	0.952	53.461	5.708	5.708	0.000	0.000	0.000	0.000
65	B	100	LEU	0	0.032	0.015	53.013	-0.110	-0.110	0.000	0.000	0.000	0.000
66	B	101	LYS	1	0.873	0.929	52.733	5.463	5.463	0.000	0.000	0.000	0.000
67	B	102	GLU	-1	-0.813	-0.890	51.073	-5.948	-5.948	0.000	0.000	0.000	0.000
68	B	103	ALA	0	-0.039	-0.006	48.844	-0.151	-0.151	0.000	0.000	0.000	0.000
69	B	104	VAL	0	0.076	0.037	47.875	-0.151	-0.151	0.000	0.000	0.000	0.000
70	B	105	LYS	1	0.885	0.957	46.696	6.379	6.379	0.000	0.000	0.000	0.000
71	B	106	HIS	0	-0.017	-0.021	42.408	-0.089	-0.089	0.000	0.000	0.000	0.000
72	B	107	LEU	0	0.033	0.021	42.460	-0.186	-0.186	0.000	0.000	0.000	0.000
73	B	108	THR	0	0.012	-0.014	42.919	-0.144	-0.144	0.000	0.000	0.000	0.000
74	B	109	ASN	0	-0.016	-0.007	42.511	-0.050	-0.050	0.000	0.000	0.000	0.000
75	B	110	LEU	0	-0.045	-0.015	38.854	-0.220	-0.220	0.000	0.000	0.000	0.000
76	B	111	ILE	0	-0.007	0.011	38.174	-0.272	-0.272	0.000	0.000	0.000	0.000
77	B	112	GLU	-1	-0.809	-0.900	38.237	-7.642	-7.642	0.000	0.000	0.000	0.000
78	B	113	GLU	-1	-0.779	-0.860	33.816	-9.090	-9.090	0.000	0.000	0.000	0.000
79	B	114	THR	0	-0.028	-0.007	33.807	-0.439	-0.439	0.000	0.000	0.000	0.000
80	B	115	LYS	1	0.837	0.913	33.419	7.187	7.187	0.000	0.000	0.000	0.000
81	B	116	SER	0	-0.039	-0.032	33.650	-0.308	-0.308	0.000	0.000	0.000	0.000
82	B	117	THR	0	-0.063	-0.044	28.996	-0.359	-0.359	0.000	0.000	0.000	0.000
83	B	118	ILE	0	-0.017	-0.004	29.046	-0.402	-0.402	0.000	0.000	0.000	0.000
84	B	119	VAL	0	0.044	0.019	29.152	-0.317	-0.317	0.000	0.000	0.000	0.000
85	B	120	TYR	0	-0.035	-0.038	23.237	-0.253	-0.253	0.000	0.000	0.000	0.000
86	B	121	LEU	0	0.030	0.024	23.745	-0.408	-0.408	0.000	0.000	0.000	0.000
87	B	122	GLU	-1	-0.825	-0.903	24.636	-10.197	-10.197	0.000	0.000	0.000	0.000
88	B	123	SER	0	-0.055	-0.026	26.235	-0.160	-0.160	0.000	0.000	0.000	0.000
89	B	124	VAL	0	0.002	0.001	20.309	-0.315	-0.315	0.000	0.000	0.000	0.000
90	B	125	ASP	-1	-0.875	-0.941	21.163	-12.655	-12.655	0.000	0.000	0.000	0.000
91	B	126	THR	0	-0.038	-0.036	21.818	-0.210	-0.210	0.000	0.000	0.000	0.000
92	B	127	MET	0	-0.040	0.005	20.375	-0.117	-0.117	0.000	0.000	0.000	0.000
93	B	128	LEU	0	-0.010	-0.023	15.451	-0.563	-0.563	0.000	0.000	0.000	0.000
94	B	129	GLY	0	-0.036	-0.009	17.761	-0.623	-0.623	0.000	0.000	0.000	0.000
95	B	130	GLN	0	-0.065	-0.034	19.744	0.452	0.452	0.000	0.000	0.000	0.000
96	B	131	ALA	0	-0.004	0.028	16.089	0.182	0.182	0.000	0.000	0.000	0.000
97	B	132	SER	0	-0.012	-0.041	12.798	-1.113	-1.113	0.000	0.000	0.000	0.000
98	B	133	LEU	0	0.004	-0.029	7.254	-0.164	-0.164	0.000	0.000	0.000	0.000
99	B	134	ALA	0	0.034	0.018	10.424	-0.451	-0.451	0.000	0.000	0.000	0.000
100	B	135	GLU	-1	-0.776	-0.845	11.123	-14.460	-14.460	0.000	0.000	0.000	0.000
101	B	136	ILE	0	-0.014	-0.013	11.720	0.295	0.295	0.000	0.000	0.000	0.000
102	B	137	ASP	-1	-0.852	-0.927	8.322	-25.390	-25.390	0.000	0.000	0.000	0.000
103	B	138	GLU	-1	-0.807	-0.885	11.715	-13.594	-13.594	0.000	0.000	0.000	0.000
104	B	139	ILE	0	0.024	0.003	15.369	0.692	0.692	0.000	0.000	0.000	0.000
105	B	140	ARG	1	0.864	0.937	10.654	23.458	23.458	0.000	0.000	0.000	0.000
106	B	141	GLU	-1	-0.763	-0.855	14.423	-16.987	-16.987	0.000	0.000	0.000	0.000
107	B	142	GLU	-1	-0.759	-0.845	16.813	-11.857	-11.857	0.000	0.000	0.000	0.000
108	B	143	LEU	0	0.015	0.000	17.073	0.442	0.442	0.000	0.000	0.000	0.000
109	B	144	ILE	0	-0.083	-0.038	14.508	0.155	0.155	0.000	0.000	0.000	0.000
110	B	145	GLU	-1	-0.865	-0.895	19.023	-11.555	-11.555	0.000	0.000	0.000	0.000
111	B	146	THR	0	-0.017	-0.024	22.202	0.355	0.355	0.000	0.000	0.000	0.000
112	B	147	GLY	0	-0.008	0.011	22.389	0.364	0.364	0.000	0.000	0.000	0.000
113	B	148	TYR	0	-0.011	-0.007	21.088	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	149	LEU	0	-0.062	-0.029	14.645	-0.825	-0.825	0.000	0.000	0.000	0.000
115	B	150	LYS	1	0.969	0.975	17.033	13.624	13.624	0.000	0.000	0.000	0.000
116	B	151	ARG	1	0.786	0.871	12.605	17.423	17.423	0.000	0.000	0.000	0.000
117	B	152	ARG	1	0.802	0.858	8.054	26.894	26.894	0.000	0.000	0.000	0.000
118	B	153	HIS	0	0.066	0.015	13.259	-0.744	-0.744	0.000	0.000	0.000	0.000
119	B	154	ARG	1	0.931	0.963	10.198	22.264	22.264	0.000	0.000	0.000	0.000
120	B	155	GLU	-1	-0.754	-0.819	9.190	-25.091	-25.091	0.000	0.000	0.000	0.000
121	B	156	LYS	1	0.954	0.973	9.237	20.940	20.940	0.000	0.000	0.000	0.000
122	B	157	ILE	0	0.012	0.009	11.016	-0.260	-0.260	0.000	0.000	0.000	0.000
123	B	158	HIS	0	-0.041	-0.017	8.651	0.665	0.665	0.000	0.000	0.000	0.000
124	B	159	LYS	1	0.926	0.959	13.663	14.836	14.836	0.000	0.000	0.000	0.000
125	B	160	ARG	1	0.834	0.898	16.347	12.842	12.842	0.000	0.000	0.000	0.000
126	B	161	GLN	0	-0.042	-0.023	16.154	0.794	0.794	0.000	0.000	0.000	0.000
127	B	162	LYS	1	0.803	0.866	19.509	11.828	11.828	0.000	0.000	0.000	0.000
128	B	163	PRO	0	0.030	0.014	21.725	-0.374	-0.374	0.000	0.000	0.000	0.000
129	B	164	GLU	-1	-0.792	-0.841	20.692	-12.360	-12.360	0.000	0.000	0.000	0.000
130	B	165	ARG	1	0.946	0.971	23.043	10.069	10.069	0.000	0.000	0.000	0.000
131	B	166	TYR	0	-0.017	-0.045	22.775	-0.342	-0.342	0.000	0.000	0.000	0.000
132	B	167	LEU	0	-0.032	-0.018	27.829	0.147	0.147	0.000	0.000	0.000	0.000
133	B	168	ALA	0	0.024	0.017	31.126	-0.068	-0.068	0.000	0.000	0.000	0.000
134	B	169	THR	0	0.031	-0.025	34.161	-0.017	-0.017	0.000	0.000	0.000	0.000
135	B	170	ASP	-1	-0.780	-0.871	36.296	-7.289	-7.289	0.000	0.000	0.000	0.000
136	B	171	GLY	0	-0.016	0.008	35.419	0.156	0.156	0.000	0.000	0.000	0.000
137	B	172	LYS	1	0.784	0.872	36.186	7.039	7.039	0.000	0.000	0.000	0.000
138	B	173	THR	0	-0.029	-0.019	35.540	-0.054	-0.054	0.000	0.000	0.000	0.000
139	B	174	ILE	0	-0.002	0.003	30.083	-0.229	-0.229	0.000	0.000	0.000	0.000
140	B	175	ILE	0	0.013	0.010	30.289	0.188	0.188	0.000	0.000	0.000	0.000
141	B	176	LEU	0	-0.029	-0.014	27.264	-0.344	-0.344	0.000	0.000	0.000	0.000
142	B	177	VAL	0	0.043	0.016	24.765	0.265	0.265	0.000	0.000	0.000	0.000
143	B	178	GLY	0	-0.006	0.009	24.232	-0.408	-0.408	0.000	0.000	0.000	0.000
144	B	179	LYS	1	0.849	0.915	19.400	13.015	13.015	0.000	0.000	0.000	0.000
145	B	180	ASN	0	-0.041	-0.027	18.833	-0.092	-0.092	0.000	0.000	0.000	0.000
146	B	181	ASN	0	0.029	-0.018	21.569	0.745	0.745	0.000	0.000	0.000	0.000
147	B	182	LEU	0	-0.008	0.009	20.430	0.443	0.443	0.000	0.000	0.000	0.000
148	B	183	GLN	0	0.012	-0.012	19.527	0.736	0.736	0.000	0.000	0.000	0.000
149	B	184	ASN	0	0.014	0.012	24.620	0.393	0.393	0.000	0.000	0.000	0.000
150	B	185	ASP	-1	-0.766	-0.880	27.406	-9.436	-9.436	0.000	0.000	0.000	0.000
151	B	186	GLU	-1	-0.870	-0.920	25.709	-10.403	-10.403	0.000	0.000	0.000	0.000
152	B	187	LEU	0	0.011	0.002	28.098	0.293	0.293	0.000	0.000	0.000	0.000
153	B	188	THR	0	0.007	0.007	29.764	0.325	0.325	0.000	0.000	0.000	0.000
154	B	189	PHE	0	-0.023	-0.025	32.291	0.295	0.295	0.000	0.000	0.000	0.000
155	B	190	LYS	1	0.868	0.943	29.427	9.481	9.481	0.000	0.000	0.000	0.000
156	B	191	MET	0	-0.055	-0.024	27.350	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	192	ALA	0	0.010	0.032	32.153	0.169	0.169	0.000	0.000	0.000	0.000
158	B	193	LYS	1	0.819	0.879	34.847	7.975	7.975	0.000	0.000	0.000	0.000
159	B	194	LYS	1	0.948	0.957	38.338	6.316	6.316	0.000	0.000	0.000	0.000
160	B	195	GLY	0	-0.012	-0.021	41.690	0.006	0.006	0.000	0.000	0.000	0.000
161	B	196	GLU	-1	-0.760	-0.852	36.332	-7.912	-7.912	0.000	0.000	0.000	0.000
162	B	197	LEU	0	0.011	0.008	38.540	-0.049	-0.049	0.000	0.000	0.000	0.000
163	B	198	TRP	0	0.012	-0.006	32.746	-0.132	-0.132	0.000	0.000	0.000	0.000
164	B	199	PHE	0	0.027	-0.008	33.935	0.240	0.240	0.000	0.000	0.000	0.000
165	B	200	HIS	1	0.822	0.892	30.197	8.838	8.838	0.000	0.000	0.000	0.000
166	B	201	ALA	0	0.051	0.032	32.366	0.270	0.270	0.000	0.000	0.000	0.000
167	B	202	LYS	1	0.771	0.868	34.091	7.361	7.361	0.000	0.000	0.000	0.000
168	B	203	ASP	-1	-0.877	-0.931	36.698	-7.569	-7.569	0.000	0.000	0.000	0.000
169	B	204	ILE	0	0.011	0.025	32.302	-0.079	-0.079	0.000	0.000	0.000	0.000
170	B	205	PRO	0	-0.014	-0.011	27.941	-0.040	-0.040	0.000	0.000	0.000	0.000
171	B	206	GLY	0	0.060	-0.001	27.236	-0.060	-0.060	0.000	0.000	0.000	0.000
172	B	207	SER	0	-0.041	-0.015	24.588	0.058	0.058	0.000	0.000	0.000	0.000
173	B	208	HIS	0	-0.073	-0.017	27.250	0.422	0.422	0.000	0.000	0.000	0.000
174	B	209	VAL	0	0.007	0.009	28.414	-0.331	-0.331	0.000	0.000	0.000	0.000
175	B	210	VAL	0	-0.035	-0.021	30.679	0.279	0.279	0.000	0.000	0.000	0.000
176	B	211	ILE	0	0.012	0.021	32.301	-0.189	-0.189	0.000	0.000	0.000	0.000
177	B	212	THR	0	-0.080	-0.049	32.700	-0.011	-0.011	0.000	0.000	0.000	0.000
178	B	213	ASP	-1	-0.856	-0.929	35.035	-7.877	-7.877	0.000	0.000	0.000	0.000
179	B	214	ASN	0	-0.018	-0.018	37.979	0.280	0.280	0.000	0.000	0.000	0.000
180	B	215	LEU	0	-0.024	-0.024	40.004	-0.086	-0.086	0.000	0.000	0.000	0.000
181	B	216	ASP	-1	-0.905	-0.940	42.706	-6.295	-6.295	0.000	0.000	0.000	0.000
182	B	217	PRO	0	-0.022	0.010	39.729	0.037	0.037	0.000	0.000	0.000	0.000
183	B	218	SER	0	0.038	0.000	42.014	0.028	0.028	0.000	0.000	0.000	0.000
184	B	219	ASP	-1	-0.802	-0.915	41.884	-6.641	-6.641	0.000	0.000	0.000	0.000
185	B	220	GLU	-1	-0.841	-0.888	40.425	-6.825	-6.825	0.000	0.000	0.000	0.000
186	B	221	VAL	0	0.010	0.007	36.914	-0.235	-0.235	0.000	0.000	0.000	0.000
187	B	222	LYS	1	0.742	0.856	37.252	6.418	6.418	0.000	0.000	0.000	0.000
188	B	223	THR	0	-0.023	-0.025	37.767	-0.141	-0.141	0.000	0.000	0.000	0.000
189	B	224	ASP	-1	-0.762	-0.853	34.042	-8.193	-8.193	0.000	0.000	0.000	0.000
190	B	225	ALA	0	-0.001	0.002	32.905	-0.307	-0.307	0.000	0.000	0.000	0.000
191	B	226	ALA	0	0.000	-0.003	33.023	-0.221	-0.221	0.000	0.000	0.000	0.000
192	B	227	GLU	-1	-0.829	-0.910	32.729	-8.403	-8.403	0.000	0.000	0.000	0.000
193	B	228	LEU	0	0.003	0.007	27.436	-0.307	-0.307	0.000	0.000	0.000	0.000
194	B	229	ALA	0	-0.021	-0.016	28.972	-0.320	-0.320	0.000	0.000	0.000	0.000
195	B	230	ALA	0	-0.005	0.004	30.722	-0.120	-0.120	0.000	0.000	0.000	0.000
196	B	231	TYR	0	-0.029	-0.039	23.932	-0.260	-0.260	0.000	0.000	0.000	0.000
197	B	232	PHE	0	-0.020	-0.001	21.814	-0.454	-0.454	0.000	0.000	0.000	0.000
198	B	233	SER	0	-0.002	-0.024	26.530	0.070	0.070	0.000	0.000	0.000	0.000
199	B	234	LYS	1	0.851	0.904	26.175	10.805	10.805	0.000	0.000	0.000	0.000
200	B	235	ALA	0	0.001	0.015	28.983	0.025	0.025	0.000	0.000	0.000	0.000
201	B	236	ARG	1	0.859	0.950	22.277	11.859	11.859	0.000	0.000	0.000	0.000
202	B	237	HIS	0	0.004	0.003	25.357	0.347	0.347	0.000	0.000	0.000	0.000
203	B	238	SER	0	-0.020	-0.019	30.735	0.207	0.207	0.000	0.000	0.000	0.000
204	B	239	ASN	0	-0.002	-0.017	34.442	0.014	0.014	0.000	0.000	0.000	0.000
205	B	240	LEU	0	-0.027	-0.015	37.646	0.068	0.068	0.000	0.000	0.000	0.000
206	B	241	VAL	0	0.026	0.029	33.742	0.118	0.118	0.000	0.000	0.000	0.000
207	B	242	GLN	0	0.060	0.028	37.058	0.216	0.216	0.000	0.000	0.000	0.000
208	B	243	VAL	0	-0.021	0.001	35.550	-0.230	-0.230	0.000	0.000	0.000	0.000
209	B	244	ASP	-1	-0.766	-0.848	37.496	-7.248	-7.248	0.000	0.000	0.000	0.000
210	B	245	MET	0	0.018	0.020	37.640	-0.194	-0.194	0.000	0.000	0.000	0.000
211	B	246	ILE	0	-0.040	-0.028	39.436	0.250	0.250	0.000	0.000	0.000	0.000
212	B	247	GLU	-1	-0.757	-0.840	39.589	-6.897	-6.897	0.000	0.000	0.000	0.000
213	B	248	ALA	0	0.066	0.016	36.282	0.007	0.007	0.000	0.000	0.000	0.000
214	B	249	LYS	1	0.808	0.909	36.444	7.848	7.848	0.000	0.000	0.000	0.000
215	B	250	LYS	1	0.825	0.893	40.719	6.722	6.722	0.000	0.000	0.000	0.000
216	B	251	LEU	0	-0.027	0.006	35.543	0.062	0.062	0.000	0.000	0.000	0.000
217	B	252	HIS	0	0.003	0.004	39.216	-0.012	-0.012	0.000	0.000	0.000	0.000
218	B	253	LYS	1	0.813	0.891	30.281	9.269	9.269	0.000	0.000	0.000	0.000
219	B	254	PRO	0	-0.013	0.002	36.698	0.085	0.085	0.000	0.000	0.000	0.000
220	B	255	THR	0	0.027	0.003	36.523	-0.231	-0.231	0.000	0.000	0.000	0.000
221	B	256	GLY	0	0.018	0.016	34.485	0.083	0.083	0.000	0.000	0.000	0.000
222	B	257	GLY	0	-0.037	-0.007	33.492	-0.166	-0.166	0.000	0.000	0.000	0.000
223	B	258	LYS	1	0.845	0.912	28.517	9.232	9.232	0.000	0.000	0.000	0.000
224	B	259	PRO	0	0.031	0.012	25.132	0.222	0.222	0.000	0.000	0.000	0.000
225	B	260	GLY	0	-0.005	0.003	27.626	-0.084	-0.084	0.000	0.000	0.000	0.000
226	B	261	PHE	0	-0.036	-0.005	28.763	0.223	0.223	0.000	0.000	0.000	0.000
227	B	262	VAL	0	-0.005	-0.005	31.932	0.076	0.076	0.000	0.000	0.000	0.000
228	B	263	THR	0	-0.055	-0.032	35.199	0.127	0.127	0.000	0.000	0.000	0.000
229	B	264	TYR	0	-0.006	-0.017	36.613	-0.016	-0.016	0.000	0.000	0.000	0.000
230	B	265	ARG	1	0.953	0.967	41.318	6.547	6.547	0.000	0.000	0.000	0.000
231	B	266	GLY	0	0.022	0.020	44.701	0.017	0.017	0.000	0.000	0.000	0.000
232	B	267	GLN	0	-0.045	-0.018	41.315	0.153	0.153	0.000	0.000	0.000	0.000
233	B	268	LYS	1	0.919	0.959	43.355	6.566	6.566	0.000	0.000	0.000	0.000
234	B	269	THR	0	-0.007	-0.011	41.863	-0.131	-0.131	0.000	0.000	0.000	0.000
235	B	270	LEU	0	0.038	0.022	39.513	0.152	0.152	0.000	0.000	0.000	0.000
236	B	271	ARG	1	0.892	0.926	39.876	6.694	6.694	0.000	0.000	0.000	0.000
237	B	272	VAL	0	0.020	0.023	35.485	0.116	0.116	0.000	0.000	0.000	0.000
238	B	273	THR	0	0.026	-0.004	35.731	-0.020	-0.020	0.000	0.000	0.000	0.000
239	B	274	PRO	0	0.000	0.015	30.669	0.056	0.056	0.000	0.000	0.000	0.000
240	B	275	THR	0	0.035	0.027	31.915	0.046	0.046	0.000	0.000	0.000	0.000
241	B	276	GLU	-1	-0.796	-0.871	24.598	-11.476	-11.476	0.000	0.000	0.000	0.000
242	B	277	ASP	-1	-0.822	-0.917	27.597	-10.140	-10.140	0.000	0.000	0.000	0.000
243	B	278	LYS	1	0.829	0.903	29.223	8.224	8.224	0.000	0.000	0.000	0.000
244	B	279	ILE	0	0.002	0.007	25.765	0.016	0.016	0.000	0.000	0.000	0.000
245	B	280	LYS	1	0.787	0.868	23.481	10.889	10.889	0.000	0.000	0.000	0.000
246	B	281	SER	0	-0.069	-0.040	26.504	0.014	0.014	0.000	0.000	0.000	0.000
247	B	282	MET	0	0.019	0.038	29.071	0.193	0.193	0.000	0.000	0.000	0.000
248	B	283	LYS	1	0.757	0.880	21.551	11.553	11.553	0.000	0.000	0.000	0.000
249	B	284	ILE	0	-0.022	0.001	22.242	-0.302	-0.302	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ARG)