FMO DATABASE

FMODB ID: Z6MZN

Calculation Name: 4XOH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XOH

Chain ID: B

ChEMBL ID:

UniProt ID: P78953

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	OptHSide
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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3253546.309746
FMO2-HF: Nuclear repulsion	3146079.473311
FMO2-HF: Total energy	-107466.836435
FMO2-MP2: Total energy	-107780.872304

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:5:PRO)

Summations of interaction energy for fragment #1(B:5:PRO)

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.
0.522	2.189	-0.026	-0.675	-0.966	0.001

Interaction energy analysis for fragmet #1(B:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.025

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	7	PRO	0	-0.019	-0.003	3.814	-0.070	1.597	-0.026	-0.675	-0.966	0.001
4	B	8	LEU	0	0.043	0.011	6.518	0.282	0.282	0.000	0.000	0.000	0.000
5	B	9	GLY	0	-0.022	-0.029	9.170	-0.120	-0.120	0.000	0.000	0.000	0.000
6	B	10	ARG	1	0.756	0.859	12.886	0.047	0.047	0.000	0.000	0.000	0.000
7	B	11	PHE	0	0.007	-0.015	16.473	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	12	TYR	0	-0.045	-0.023	18.286	0.028	0.028	0.000	0.000	0.000	0.000
9	B	13	ILE	0	-0.025	-0.024	21.443	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	14	HIS	1	0.844	0.912	24.477	0.052	0.052	0.000	0.000	0.000	0.000
11	B	15	LEU	0	-0.019	-0.003	27.938	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	16	ASN	0	-0.002	0.003	30.378	0.006	0.006	0.000	0.000	0.000	0.000
13	B	17	SER	0	0.008	-0.010	33.553	0.005	0.005	0.000	0.000	0.000	0.000
14	B	18	ILE	0	0.002	0.011	34.245	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	19	LEU	0	0.005	-0.002	36.074	0.001	0.001	0.000	0.000	0.000	0.000
16	B	20	ASN	0	-0.035	-0.039	37.247	0.001	0.001	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.029	0.014	38.213	0.002	0.002	0.000	0.000	0.000	0.000
18	B	22	SER	0	0.006	0.008	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.030	-0.020	40.473	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	SER	0	0.024	-0.013	44.563	0.000	0.000	0.000	0.000	0.000	0.000
21	B	25	GLU	-1	-0.971	-0.959	46.848	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	26	VAL	0	0.037	0.011	48.407	0.002	0.002	0.000	0.000	0.000	0.000
23	B	27	HIS	0	-0.036	-0.003	47.434	0.001	0.001	0.000	0.000	0.000	0.000
24	B	28	SER	0	-0.002	-0.007	43.732	0.003	0.003	0.000	0.000	0.000	0.000
25	B	29	PRO	0	-0.039	-0.015	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	30	ILE	0	0.019	0.016	37.506	0.001	0.001	0.000	0.000	0.000	0.000
27	B	31	LYS	1	0.912	0.948	35.127	-0.035	-0.035	0.000	0.000	0.000	0.000
28	B	32	ILE	0	-0.003	0.004	30.567	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	33	ILE	0	-0.058	-0.045	27.990	0.006	0.006	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.014	0.017	24.431	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	35	ASN	0	-0.015	-0.004	21.744	0.020	0.020	0.000	0.000	0.000	0.000
32	B	36	THR	0	0.017	0.012	18.908	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	37	PRO	0	0.000	-0.001	15.111	0.008	0.008	0.000	0.000	0.000	0.000
34	B	38	THR	0	0.015	0.002	15.967	0.049	0.049	0.000	0.000	0.000	0.000
35	B	39	GLN	0	-0.030	-0.008	18.002	-0.012	-0.012	0.000	0.000	0.000	0.000
36	B	40	ASN	0	-0.055	-0.046	21.767	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	41	MET	0	0.040	0.043	25.117	0.001	0.001	0.000	0.000	0.000	0.000
38	B	42	GLN	0	0.034	0.013	28.283	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	43	LEU	0	0.013	0.012	31.745	0.003	0.003	0.000	0.000	0.000	0.000
40	B	44	PRO	0	-0.022	0.001	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	45	TRP	0	0.023	0.000	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	46	GLN	0	0.010	-0.010	38.111	0.000	0.000	0.000	0.000	0.000	0.000
43	B	47	ALA	0	-0.003	0.009	41.258	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	48	VAL	0	0.046	0.020	42.324	0.001	0.001	0.000	0.000	0.000	0.000
45	B	49	ASN	0	-0.055	-0.029	42.024	0.000	0.000	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.113	0.073	44.657	0.000	0.000	0.000	0.000	0.000	0.000
47	B	51	ASN	0	-0.038	-0.031	42.053	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	52	ASN	0	-0.030	-0.013	39.552	0.000	0.000	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.845	0.902	34.685	0.038	0.038	0.000	0.000	0.000	0.000
50	B	54	LEU	0	-0.043	-0.017	32.745	0.003	0.003	0.000	0.000	0.000	0.000
51	B	55	ASP	-1	-0.813	-0.893	33.904	-0.030	-0.030	0.000	0.000	0.000	0.000
52	B	56	HIS	0	0.021	0.025	30.581	0.000	0.000	0.000	0.000	0.000	0.000
53	B	57	ASP	-1	-0.837	-0.932	28.165	-0.046	-0.046	0.000	0.000	0.000	0.000
54	B	58	PHE	0	-0.033	-0.033	23.834	0.011	0.011	0.000	0.000	0.000	0.000
55	B	59	ALA	0	0.052	0.020	21.877	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	60	PHE	0	-0.054	-0.023	18.028	0.021	0.021	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.061	0.032	12.276	-0.070	-0.070	0.000	0.000	0.000	0.000
58	B	62	VAL	0	-0.069	-0.019	13.240	0.036	0.036	0.000	0.000	0.000	0.000
59	B	63	ASP	-1	-0.777	-0.888	8.154	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	64	ASP	-1	-0.818	-0.907	7.745	-1.193	-1.193	0.000	0.000	0.000	0.000
61	B	65	ASN	0	-0.131	-0.076	9.015	0.067	0.067	0.000	0.000	0.000	0.000
62	B	66	PHE	0	0.030	0.015	10.830	0.112	0.112	0.000	0.000	0.000	0.000
63	B	67	LYS	1	0.969	0.961	14.114	-0.032	-0.032	0.000	0.000	0.000	0.000
64	B	68	VAL	0	-0.001	0.034	17.473	0.034	0.034	0.000	0.000	0.000	0.000
65	B	69	SER	0	-0.023	-0.021	20.662	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	70	PHE	0	0.035	0.020	23.792	0.012	0.012	0.000	0.000	0.000	0.000
67	B	71	MET	0	-0.052	-0.013	27.379	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	72	PHE	0	0.048	0.034	30.208	0.004	0.004	0.000	0.000	0.000	0.000
69	B	73	LEU	0	-0.004	-0.027	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	74	ASP	-1	-0.909	-0.959	36.369	0.012	0.012	0.000	0.000	0.000	0.000
71	B	75	ILE	0	0.027	0.012	36.510	0.000	0.000	0.000	0.000	0.000	0.000
72	B	76	PRO	0	-0.019	-0.002	40.732	0.000	0.000	0.000	0.000	0.000	0.000
73	B	77	ILE	0	0.048	0.035	41.979	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.867	-0.940	45.436	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	79	ASP	-1	-1.008	-0.991	47.803	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	117	VAL	0	0.000	-0.017	52.712	0.001	0.001	0.000	0.000	0.000	0.000
77	B	118	ILE	0	-0.007	0.004	47.330	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	119	LYS	1	0.905	0.964	42.815	0.004	0.004	0.000	0.000	0.000	0.000
79	B	120	LYS	1	0.891	0.930	42.662	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	121	VAL	0	-0.036	-0.012	38.456	0.002	0.002	0.000	0.000	0.000	0.000
81	B	122	SER	0	0.062	0.036	35.300	0.000	0.000	0.000	0.000	0.000	0.000
82	B	123	GLY	0	0.005	0.000	33.236	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	124	THR	0	-0.077	-0.057	26.853	0.005	0.005	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.047	0.026	27.652	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	126	THR	0	-0.043	-0.016	22.055	0.008	0.008	0.000	0.000	0.000	0.000
86	B	127	LEU	0	0.022	0.004	20.954	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	128	ASN	0	-0.017	-0.018	15.685	0.002	0.002	0.000	0.000	0.000	0.000
88	B	129	LEU	0	0.023	0.024	13.288	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	130	GLY	0	0.056	0.013	14.147	-0.040	-0.040	0.000	0.000	0.000	0.000
90	B	131	ASN	0	-0.074	-0.034	14.757	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	132	VAL	0	0.070	0.031	18.102	0.023	0.023	0.000	0.000	0.000	0.000
92	B	133	LYS	1	0.879	0.945	10.692	0.849	0.849	0.000	0.000	0.000	0.000
93	B	134	ASP	-1	-0.892	-0.932	17.049	-0.332	-0.332	0.000	0.000	0.000	0.000
94	B	135	SER	0	-0.029	-0.023	17.979	0.029	0.029	0.000	0.000	0.000	0.000
95	B	136	CYS	0	-0.124	-0.054	19.644	0.027	0.027	0.000	0.000	0.000	0.000
96	B	137	PHE	0	0.041	0.023	12.911	0.009	0.009	0.000	0.000	0.000	0.000
97	B	138	GLY	0	-0.014	0.004	18.437	0.008	0.008	0.000	0.000	0.000	0.000
98	B	139	LYS	1	0.861	0.919	20.539	0.217	0.217	0.000	0.000	0.000	0.000
99	B	140	ALA	0	0.030	0.015	23.168	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	141	PHE	0	-0.006	-0.012	23.286	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	142	ASN	0	-0.001	-0.009	25.986	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	143	VAL	0	-0.005	0.004	24.390	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	144	GLU	-1	-0.863	-0.931	27.849	-0.063	-0.063	0.000	0.000	0.000	0.000
104	B	145	ILE	0	-0.011	0.008	24.731	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	146	PRO	0	0.044	0.027	27.940	0.009	0.009	0.000	0.000	0.000	0.000
106	B	147	ILE	0	-0.037	-0.019	29.424	0.001	0.001	0.000	0.000	0.000	0.000
107	B	148	ILE	0	-0.018	-0.013	27.995	0.003	0.003	0.000	0.000	0.000	0.000
108	B	149	SER	0	-0.007	-0.017	31.810	0.005	0.005	0.000	0.000	0.000	0.000
109	B	150	ARG	1	0.957	0.990	25.427	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	166	ARG	1	1.005	1.006	32.400	0.028	0.028	0.000	0.000	0.000	0.000
111	B	167	THR	0	-0.035	-0.033	33.548	0.001	0.001	0.000	0.000	0.000	0.000
112	B	168	LEU	0	-0.002	0.020	35.425	0.001	0.001	0.000	0.000	0.000	0.000
113	B	169	GLY	0	0.087	0.038	35.551	0.000	0.000	0.000	0.000	0.000	0.000
114	B	170	ASN	0	-0.088	-0.034	32.867	0.002	0.002	0.000	0.000	0.000	0.000
115	B	171	LEU	0	-0.007	0.004	28.433	0.004	0.004	0.000	0.000	0.000	0.000
116	B	172	THR	0	0.020	0.013	30.686	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	173	LEU	0	-0.011	-0.015	25.155	0.008	0.008	0.000	0.000	0.000	0.000
118	B	174	THR	0	-0.026	-0.005	27.499	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	175	CYS	0	0.006	0.003	22.193	0.006	0.006	0.000	0.000	0.000	0.000
120	B	176	LEU	0	-0.013	-0.008	20.909	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	177	TYR	0	0.006	-0.002	11.584	-0.029	-0.029	0.000	0.000	0.000	0.000
122	B	178	ILE	0	0.010	0.006	16.945	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	179	PRO	0	0.003	0.022	12.410	0.002	0.002	0.000	0.000	0.000	0.000
124	B	180	GLU	-1	-0.804	-0.908	10.928	0.032	0.032	0.000	0.000	0.000	0.000
125	B	181	LEU	0	-0.050	-0.005	12.909	-0.043	-0.043	0.000	0.000	0.000	0.000
126	B	182	SER	0	-0.011	0.009	15.098	0.046	0.046	0.000	0.000	0.000	0.000
127	B	183	VAL	0	-0.042	-0.037	16.424	0.000	0.000	0.000	0.000	0.000	0.000
128	B	184	PRO	0	0.023	0.014	18.936	0.012	0.012	0.000	0.000	0.000	0.000
129	B	185	GLU	-1	-0.823	-0.902	18.222	0.087	0.087	0.000	0.000	0.000	0.000
130	B	186	GLN	0	-0.044	-0.016	20.820	0.002	0.002	0.000	0.000	0.000	0.000
131	B	187	GLU	-1	-0.889	-0.960	23.716	0.004	0.004	0.000	0.000	0.000	0.000
132	B	188	LEU	0	-0.037	-0.001	18.596	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	189	PRO	0	-0.008	0.008	22.604	0.009	0.009	0.000	0.000	0.000	0.000
134	B	190	PHE	0	0.035	0.011	23.646	0.000	0.000	0.000	0.000	0.000	0.000
135	B	191	THR	0	0.035	0.018	25.693	0.001	0.001	0.000	0.000	0.000	0.000
136	B	192	LEU	0	0.027	0.013	24.809	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	193	GLU	-1	-0.914	-0.957	26.423	-0.061	-0.061	0.000	0.000	0.000	0.000
138	B	194	GLN	0	-0.022	-0.031	27.910	0.001	0.001	0.000	0.000	0.000	0.000
139	B	195	ALA	0	0.038	0.020	23.996	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	196	THR	0	-0.030	-0.020	25.973	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	197	MET	0	-0.053	-0.008	28.029	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	198	ASP	-1	-0.750	-0.852	27.009	-0.055	-0.055	0.000	0.000	0.000	0.000
143	B	199	LEU	0	0.010	-0.005	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	200	ARG	1	0.904	0.978	26.752	0.056	0.056	0.000	0.000	0.000	0.000
145	B	201	HIS	0	-0.039	-0.021	29.359	0.001	0.001	0.000	0.000	0.000	0.000
146	B	202	VAL	0	-0.010	0.006	23.904	0.000	0.000	0.000	0.000	0.000	0.000
147	B	203	ARG	1	0.843	0.913	27.375	0.083	0.083	0.000	0.000	0.000	0.000
148	B	204	SER	0	0.033	0.027	26.029	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	205	ASN	0	-0.066	-0.043	26.557	0.019	0.019	0.000	0.000	0.000	0.000
150	B	206	TYR	0	0.018	-0.001	28.253	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	207	LEU	0	-0.057	-0.015	25.470	0.006	0.006	0.000	0.000	0.000	0.000
152	B	208	TYR	0	-0.055	-0.062	28.915	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	209	ASN	0	-0.052	-0.027	31.985	0.010	0.010	0.000	0.000	0.000	0.000
154	B	210	GLU	-1	-0.777	-0.857	34.855	-0.092	-0.092	0.000	0.000	0.000	0.000
155	B	211	GLY	0	0.008	0.004	37.593	0.004	0.004	0.000	0.000	0.000	0.000
156	B	212	TYR	0	-0.013	0.001	40.092	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	213	LEU	0	-0.014	0.001	36.991	0.001	0.001	0.000	0.000	0.000	0.000
158	B	214	TYR	0	0.032	0.021	40.993	0.000	0.000	0.000	0.000	0.000	0.000
159	B	215	ARG	1	0.754	0.838	35.304	0.086	0.086	0.000	0.000	0.000	0.000
160	B	216	LEU	0	-0.042	-0.029	39.243	0.002	0.002	0.000	0.000	0.000	0.000
161	B	217	GLU	-1	-0.779	-0.867	38.725	-0.074	-0.074	0.000	0.000	0.000	0.000
162	B	218	ASP	-1	-0.868	-0.934	40.354	-0.058	-0.058	0.000	0.000	0.000	0.000
163	B	219	SER	0	-0.065	-0.030	42.340	0.003	0.003	0.000	0.000	0.000	0.000
164	B	220	SER	0	0.014	0.020	43.819	0.003	0.003	0.000	0.000	0.000	0.000
165	B	221	ILE	0	0.012	0.009	43.743	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	222	ARG	1	0.970	0.983	43.336	0.057	0.057	0.000	0.000	0.000	0.000
167	B	223	ARG	1	0.920	0.968	42.997	0.054	0.054	0.000	0.000	0.000	0.000
168	B	224	ARG	1	0.832	0.899	39.753	0.071	0.071	0.000	0.000	0.000	0.000
169	B	225	PHE	0	-0.026	-0.026	38.756	0.000	0.000	0.000	0.000	0.000	0.000
170	B	226	VAL	0	0.022	0.013	35.475	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	227	VAL	0	0.006	-0.010	33.492	0.002	0.002	0.000	0.000	0.000	0.000
172	B	228	LEU	0	-0.010	0.000	28.338	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	229	ARG	1	1.017	1.012	28.736	0.134	0.134	0.000	0.000	0.000	0.000
174	B	230	SER	0	0.008	0.000	23.794	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	231	LYS	1	0.904	0.945	22.292	0.176	0.176	0.000	0.000	0.000	0.000
176	B	232	GLN	0	-0.009	0.024	24.732	0.006	0.006	0.000	0.000	0.000	0.000
177	B	233	LEU	0	-0.025	-0.014	26.436	0.008	0.008	0.000	0.000	0.000	0.000
178	B	234	ASN	0	-0.046	-0.024	29.791	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	235	PHE	0	0.021	0.002	32.401	0.006	0.006	0.000	0.000	0.000	0.000
180	B	236	TYR	0	0.044	0.019	34.986	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	237	ALA	0	0.046	0.014	39.254	0.002	0.002	0.000	0.000	0.000	0.000
182	B	238	GLU	-1	-0.904	-0.961	42.936	-0.059	-0.059	0.000	0.000	0.000	0.000
183	B	239	LYS	1	0.789	0.897	40.822	0.081	0.081	0.000	0.000	0.000	0.000
184	B	240	GLY	0	0.019	0.007	42.258	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	241	GLY	0	-0.017	0.011	43.775	0.001	0.001	0.000	0.000	0.000	0.000
186	B	242	GLN	0	-0.009	-0.020	41.751	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	243	TYR	0	-0.028	-0.020	31.570	0.000	0.000	0.000	0.000	0.000	0.000
188	B	244	LEU	0	-0.042	0.000	37.700	0.003	0.003	0.000	0.000	0.000	0.000
189	B	245	ASP	-1	-0.774	-0.848	33.286	-0.098	-0.098	0.000	0.000	0.000	0.000
190	B	246	THR	0	-0.005	-0.024	28.393	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	247	PHE	0	0.000	-0.005	28.210	0.002	0.002	0.000	0.000	0.000	0.000
192	B	248	GLN	0	0.061	0.031	22.933	0.000	0.000	0.000	0.000	0.000	0.000
193	B	249	LEU	0	0.009	-0.001	24.120	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	250	SER	0	-0.003	-0.014	21.029	-0.018	-0.018	0.000	0.000	0.000	0.000
195	B	251	LYS	1	0.978	0.972	14.262	0.373	0.373	0.000	0.000	0.000	0.000
196	B	252	THR	0	-0.024	-0.010	17.425	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	253	VAL	0	-0.021	-0.008	19.861	0.014	0.014	0.000	0.000	0.000	0.000
198	B	254	VAL	0	-0.002	0.008	23.618	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	255	SER	0	-0.003	-0.006	26.339	0.004	0.004	0.000	0.000	0.000	0.000
200	B	256	ILE	0	0.025	0.017	29.530	0.003	0.003	0.000	0.000	0.000	0.000
201	B	257	PRO	0	0.009	0.002	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	258	MET	0	-0.054	-0.014	36.166	0.002	0.002	0.000	0.000	0.000	0.000
203	B	259	VAL	0	0.005	-0.008	38.778	0.001	0.001	0.000	0.000	0.000	0.000
204	B	260	ASN	0	-0.005	0.005	41.389	0.003	0.003	0.000	0.000	0.000	0.000
205	B	261	PHE	0	0.012	0.001	41.718	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	262	SER	0	0.033	0.021	44.515	0.002	0.002	0.000	0.000	0.000	0.000
207	B	263	GLU	-1	-0.823	-0.931	46.256	-0.035	-0.035	0.000	0.000	0.000	0.000
208	B	264	ALA	0	-0.013	-0.004	48.126	0.000	0.000	0.000	0.000	0.000	0.000
209	B	265	VAL	0	-0.021	-0.021	43.964	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	266	SER	0	-0.011	-0.003	47.261	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	267	ASN	0	-0.060	-0.023	49.296	0.001	0.001	0.000	0.000	0.000	0.000
212	B	268	LEU	0	-0.004	-0.001	48.022	0.000	0.000	0.000	0.000	0.000	0.000
213	B	269	GLY	0	-0.003	0.010	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	270	LEU	0	-0.066	-0.037	44.728	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	271	VAL	0	-0.009	0.010	46.446	0.001	0.001	0.000	0.000	0.000	0.000
216	B	272	ALA	0	-0.034	-0.016	41.619	0.000	0.000	0.000	0.000	0.000	0.000
217	B	273	GLY	0	0.051	0.001	39.865	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	274	ILE	0	-0.069	-0.043	33.636	0.000	0.000	0.000	0.000	0.000	0.000
219	B	275	LEU	0	0.013	0.021	32.056	0.000	0.000	0.000	0.000	0.000	0.000
220	B	276	ALA	0	0.009	0.006	29.308	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	277	THR	0	0.013	-0.006	25.225	0.005	0.005	0.000	0.000	0.000	0.000
222	B	278	SER	0	-0.036	0.007	25.008	-0.011	-0.011	0.000	0.000	0.000	0.000
223	B	279	VAL	0	0.002	-0.015	18.620	0.002	0.002	0.000	0.000	0.000	0.000
224	B	280	ASP	-1	-0.932	-0.957	20.997	-0.186	-0.186	0.000	0.000	0.000	0.000
225	B	281	ARG	1	0.912	0.947	22.059	0.127	0.127	0.000	0.000	0.000	0.000
226	B	282	ARG	1	0.993	1.015	25.068	0.138	0.138	0.000	0.000	0.000	0.000
227	B	283	HIS	0	0.051	0.032	28.225	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	284	VAL	0	0.005	0.004	30.787	0.002	0.002	0.000	0.000	0.000	0.000
229	B	285	GLN	0	-0.003	0.003	33.488	0.002	0.002	0.000	0.000	0.000	0.000
230	B	286	LEU	0	-0.008	-0.007	33.795	0.000	0.000	0.000	0.000	0.000	0.000
231	B	287	PHE	0	0.046	0.014	37.786	0.002	0.002	0.000	0.000	0.000	0.000
232	B	288	ALA	0	-0.007	-0.020	41.190	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	289	ASP	-1	-0.838	-0.908	43.391	-0.050	-0.050	0.000	0.000	0.000	0.000
234	B	290	SER	0	0.011	0.002	45.081	0.002	0.002	0.000	0.000	0.000	0.000
235	B	291	LYS	1	0.996	0.987	43.298	0.043	0.043	0.000	0.000	0.000	0.000
236	B	292	LYS	1	0.956	0.965	41.872	0.048	0.048	0.000	0.000	0.000	0.000
237	B	293	VAL	0	0.041	0.028	40.770	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	294	CYS	0	0.047	0.033	38.402	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	295	GLN	0	0.006	-0.009	36.842	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	296	LYS	1	0.947	0.986	36.381	0.077	0.077	0.000	0.000	0.000	0.000
241	B	297	TRP	0	0.024	0.007	33.749	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	298	LEU	0	0.028	-0.004	32.484	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	299	GLN	0	-0.017	0.001	31.254	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	300	VAL	0	-0.019	0.003	30.843	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	301	MET	0	-0.017	0.009	28.633	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	302	ASN	0	-0.008	-0.004	26.806	-0.015	-0.015	0.000	0.000	0.000	0.000
247	B	303	SER	0	-0.024	-0.006	26.194	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	304	ARG	1	0.906	0.950	20.702	0.143	0.143	0.000	0.000	0.000	0.000
249	B	305	SER	0	0.017	-0.002	20.713	0.015	0.015	0.000	0.000	0.000	0.000
250	B	306	PHE	0	0.032	0.019	20.320	0.006	0.006	0.000	0.000	0.000	0.000
251	B	307	ALA	0	-0.018	-0.007	24.363	0.001	0.001	0.000	0.000	0.000	0.000
252	B	308	LEU	0	-0.011	-0.005	25.956	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	309	ASP	-1	-0.817	-0.897	28.382	-0.062	-0.062	0.000	0.000	0.000	0.000
254	B	310	ARG	1	0.930	0.952	31.324	0.057	0.057	0.000	0.000	0.000	0.000
255	B	311	GLY	0	0.000	0.011	33.822	0.004	0.004	0.000	0.000	0.000	0.000
256	B	312	THR	0	-0.034	-0.015	29.335	0.001	0.001	0.000	0.000	0.000	0.000
257	B	313	GLU	-1	-0.939	-0.975	31.443	-0.029	-0.029	0.000	0.000	0.000	0.000
258	B	314	LYS	1	0.864	0.924	26.952	0.051	0.051	0.000	0.000	0.000	0.000
259	B	315	LEU	0	0.048	0.017	24.262	-0.009	-0.009	0.000	0.000	0.000	0.000
260	B	316	TRP	0	0.025	-0.006	20.739	-0.016	-0.016	0.000	0.000	0.000	0.000
261	B	317	LEU	0	0.007	0.006	21.447	-0.019	-0.019	0.000	0.000	0.000	0.000
262	B	318	GLN	0	-0.019	-0.013	23.188	-0.011	-0.011	0.000	0.000	0.000	0.000
263	B	319	GLU	-1	-0.838	-0.915	18.169	-0.115	-0.115	0.000	0.000	0.000	0.000
264	B	320	TYR	0	0.015	0.006	17.703	-0.035	-0.035	0.000	0.000	0.000	0.000
265	B	321	VAL	0	-0.021	-0.019	18.655	-0.027	-0.027	0.000	0.000	0.000	0.000
266	B	322	ASN	0	-0.090	-0.054	19.121	-0.016	-0.016	0.000	0.000	0.000	0.000
267	B	323	PHE	0	-0.004	0.016	10.511	-0.019	-0.019	0.000	0.000	0.000	0.000
268	B	324	MET	0	-0.089	-0.026	15.093	-0.061	-0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:PRO)