FMO DATABASE

FMODB ID: R5JZ8

Calculation Name: 5FSR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FSR

Chain ID: A

ChEMBL ID:

UniProt ID: P33013

Base Structure: X-ray

Registration Date: 2023-06-20

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4690637.248546
FMO2-HF: Nuclear repulsion	4565418.662018
FMO2-HF: Total energy	-125218.586528
FMO2-MP2: Total energy	-125584.407616

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(A:-14:HIS)

Summations of interaction energy for fragment #1(A:-14:HIS)

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.
-8.651	-0.216	3.981	-3.575	-8.841	-0.01

Interaction energy analysis for fragmet #1(A:-14:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.005

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	A	-12	SER	0	-0.028	0.016	3.573	-2.321	1.073	0.211	-1.361	-2.244	0.000
4	A	2	GLU	-1	-0.968	-0.989	14.299	-0.792	-0.792	0.000	0.000	0.000	0.000
5	A	3	ASN	0	0.000	-0.019	16.228	0.106	0.106	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.021	0.008	14.543	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.007	0.011	16.072	0.075	0.075	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.037	-0.046	19.078	0.017	0.017	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.023	0.026	19.412	0.013	0.013	0.000	0.000	0.000	0.000
10	A	8	PRO	0	-0.023	-0.008	20.433	0.024	0.024	0.000	0.000	0.000	0.000
11	A	9	GLN	0	0.014	0.002	23.370	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	10	PRO	0	-0.005	-0.008	23.307	0.011	0.011	0.000	0.000	0.000	0.000
13	A	11	PRO	0	-0.021	-0.006	23.672	0.009	0.009	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.881	-0.943	26.719	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.055	-0.043	24.604	0.015	0.015	0.000	0.000	0.000	0.000
16	A	14	HIS	0	-0.039	0.004	28.301	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.029	-0.035	27.952	0.018	0.018	0.000	0.000	0.000	0.000
18	A	16	GLY	0	-0.030	0.003	30.110	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	17	SER	0	-0.009	-0.022	26.135	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	18	TRP	0	-0.011	-0.006	22.387	0.029	0.029	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.045	0.027	17.431	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.045	0.003	15.944	0.060	0.060	0.000	0.000	0.000	0.000
23	A	21	MET	0	-0.002	-0.006	12.241	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.732	-0.838	7.810	-0.837	-0.837	0.000	0.000	0.000	0.000
25	A	23	TYR	0	0.008	0.015	4.650	-0.031	0.088	-0.001	-0.010	-0.108	0.000
26	A	24	THR	0	0.042	0.023	2.336	0.065	0.839	0.787	-0.363	-1.198	0.000
27	A	25	THR	0	-0.057	-0.073	5.038	0.127	0.239	-0.001	-0.014	-0.097	0.000
28	A	26	GLY	0	0.010	0.013	6.942	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	27	GLN	0	0.000	0.010	10.206	0.089	0.089	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.000	-0.013	12.050	0.116	0.116	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.020	-0.002	12.918	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.009	-0.017	16.678	0.016	0.016	0.000	0.000	0.000	0.000
33	A	31	ALA	0	-0.012	-0.020	19.973	0.021	0.021	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.046	0.052	22.399	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.044	-0.052	26.104	0.011	0.011	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.841	-0.919	21.710	-0.158	-0.158	0.000	0.000	0.000	0.000
37	A	35	HIS	1	0.849	0.903	21.662	0.184	0.184	0.000	0.000	0.000	0.000
38	A	36	GLN	0	0.012	0.037	26.021	0.004	0.004	0.000	0.000	0.000	0.000
39	A	37	GLN	0	0.000	0.002	28.527	0.002	0.002	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.876	0.930	28.331	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	39	ASN	0	0.055	0.022	29.682	0.021	0.021	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.031	0.035	26.838	0.000	0.000	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.029	0.012	28.527	0.017	0.017	0.000	0.000	0.000	0.000
44	A	42	SER	0	-0.012	-0.013	28.838	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	LEU	0	0.003	0.002	23.807	0.025	0.025	0.000	0.000	0.000	0.000
46	A	44	THR	0	0.021	0.004	24.470	0.022	0.022	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.786	0.869	25.659	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.036	-0.002	19.365	0.032	0.032	0.000	0.000	0.000	0.000
49	A	47	MET	0	0.014	0.022	21.303	0.064	0.064	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.028	-0.018	22.873	0.017	0.017	0.000	0.000	0.000	0.000
51	A	49	GLY	0	0.026	-0.006	22.217	0.008	0.008	0.000	0.000	0.000	0.000
52	A	50	TYR	0	0.017	0.013	14.603	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.010	-0.002	20.071	0.031	0.031	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.011	-0.003	22.668	0.004	0.004	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.755	-0.855	16.268	0.977	0.977	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.755	0.851	14.743	-0.815	-0.815	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.068	-0.029	19.550	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.013	-0.010	19.782	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.851	-0.899	15.282	0.885	0.885	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.048	-0.042	18.456	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	59	HIS	0	-0.045	-0.018	19.174	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.875	0.951	23.013	-0.370	-0.370	0.000	0.000	0.000	0.000
63	A	61	ILE	0	-0.022	-0.001	24.775	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.019	0.012	24.382	0.056	0.056	0.000	0.000	0.000	0.000
65	A	63	PRO	0	0.024	-0.005	22.464	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.852	-0.920	25.379	0.452	0.452	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.780	-0.860	28.477	0.330	0.330	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.071	-0.042	30.505	0.002	0.002	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.019	0.010	31.390	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	68	THR	0	-0.044	-0.028	34.547	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	69	VAL	0	-0.009	0.017	36.571	0.000	0.000	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.074	0.028	38.583	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.971	0.971	40.858	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.917	-0.958	39.150	0.132	0.132	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.035	-0.010	36.825	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	TRP	0	0.013	0.003	38.483	0.006	0.006	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.036	0.002	40.142	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.887	0.951	41.897	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.959	-0.978	45.514	0.112	0.112	0.000	0.000	0.000	0.000
80	A	78	ASN	0	0.058	0.036	42.236	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	79	PRO	0	-0.021	-0.017	43.390	0.004	0.004	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.004	0.007	38.774	0.000	0.000	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.014	0.009	36.217	0.004	0.004	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.015	0.031	39.766	0.006	0.006	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.018	-0.005	40.925	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.093	-0.060	35.951	0.008	0.008	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.026	-0.025	32.347	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	86	LEU	0	-0.041	-0.017	34.557	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	MET	0	0.040	0.043	32.126	0.010	0.010	0.000	0.000	0.000	0.000
90	A	88	PHE	0	-0.111	-0.055	34.491	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.013	0.007	34.207	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.867	0.915	38.452	-0.180	-0.180	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.871	-0.954	41.239	0.138	0.138	0.000	0.000	0.000	0.000
94	A	92	GLY	0	-0.043	-0.014	42.171	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.862	-0.925	38.646	0.196	0.196	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.882	0.932	37.733	-0.207	-0.207	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.003	-0.009	32.376	0.003	0.003	0.000	0.000	0.000	0.000
98	A	96	SER	0	0.014	0.020	29.677	0.005	0.005	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.090	0.049	25.470	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	98	ARG	1	0.850	0.914	23.284	-0.528	-0.528	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.842	-0.930	26.432	0.396	0.396	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.018	0.009	29.182	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.034	-0.034	23.730	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.828	0.893	25.028	-0.469	-0.469	0.000	0.000	0.000	0.000
105	A	103	GLY	0	0.048	0.023	26.372	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.018	-0.005	24.849	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.057	-0.014	20.977	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.033	-0.024	24.746	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.797	-0.918	26.498	0.261	0.261	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.121	-0.066	28.216	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	109	GLY	0	0.027	0.032	29.059	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	110	ASN	0	0.036	-0.010	31.299	0.009	0.009	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.686	-0.842	33.472	0.212	0.212	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.039	0.004	30.671	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	CYS	0	-0.108	-0.033	30.013	0.014	0.014	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.008	0.010	31.032	0.002	0.002	0.000	0.000	0.000	0.000
117	A	115	ALA	0	0.040	0.031	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	116	LEU	0	-0.022	-0.012	27.038	0.004	0.004	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.019	-0.012	30.308	0.003	0.003	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.881	-0.958	31.371	0.166	0.166	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.105	-0.067	29.307	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	120	ILE	0	-0.038	-0.021	26.040	0.002	0.002	0.000	0.000	0.000	0.000
123	A	121	ALA	0	-0.037	-0.028	29.812	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	122	GLY	0	-0.007	0.015	31.708	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	123	GLY	0	-0.014	-0.015	34.295	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	124	GLN	0	0.029	0.007	34.006	0.002	0.002	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.955	0.960	33.585	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	126	GLN	0	0.094	0.057	33.204	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.031	0.021	26.435	0.004	0.004	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.016	-0.009	28.843	0.011	0.011	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.935	-0.952	29.882	0.080	0.080	0.000	0.000	0.000	0.000
132	A	130	MET	0	-0.016	-0.005	25.942	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	131	MET	0	-0.036	-0.017	25.233	0.009	0.009	0.000	0.000	0.000	0.000
134	A	132	ASN	0	0.016	0.015	25.212	0.001	0.001	0.000	0.000	0.000	0.000
135	A	133	ASN	0	-0.028	-0.028	24.612	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.030	-0.025	19.224	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.043	0.015	20.745	0.009	0.009	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.875	-0.920	21.989	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.901	0.944	18.539	-0.184	-0.184	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.050	-0.015	15.715	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	139	HIS	0	-0.051	-0.017	16.947	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	140	LEU	0	-0.062	-0.019	18.961	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.880	0.925	22.299	0.125	0.125	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.767	-0.827	24.724	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	143	THR	0	-0.072	-0.051	24.480	0.026	0.026	0.000	0.000	0.000	0.000
146	A	144	HIS	0	0.006	0.021	26.860	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.004	-0.012	24.677	0.011	0.011	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.813	-0.915	30.394	0.053	0.053	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.043	-0.039	32.911	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.062	0.015	30.591	0.005	0.005	0.000	0.000	0.000	0.000
151	A	149	HIS	0	0.033	0.016	30.020	0.026	0.026	0.000	0.000	0.000	0.000
152	A	150	GLY	0	-0.007	0.021	31.308	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.027	-0.016	32.055	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.926	-0.959	35.597	0.082	0.082	0.000	0.000	0.000	0.000
155	A	153	ALA	0	0.009	0.017	34.507	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	PRO	0	-0.039	-0.031	35.387	0.000	0.000	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.017	0.011	36.305	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	156	GLN	0	-0.073	-0.010	31.116	0.007	0.007	0.000	0.000	0.000	0.000
159	A	157	HIS	0	-0.087	-0.069	29.521	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	158	SER	0	0.013	-0.012	24.720	0.015	0.015	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.018	-0.005	24.298	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.012	-0.009	22.844	0.023	0.023	0.000	0.000	0.000	0.000
163	A	161	TYR	0	0.028	-0.001	17.736	0.007	0.007	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.734	-0.844	19.210	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.018	0.013	19.697	0.050	0.050	0.000	0.000	0.000	0.000
166	A	164	ALA	0	-0.007	0.010	16.343	0.082	0.082	0.000	0.000	0.000	0.000
167	A	165	VAL	0	0.023	0.012	15.134	0.079	0.079	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.023	-0.006	15.037	0.096	0.096	0.000	0.000	0.000	0.000
169	A	167	SER	0	-0.016	-0.047	15.479	0.111	0.111	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.812	0.893	7.143	0.284	0.284	0.000	0.000	0.000	0.000
171	A	169	ALA	0	-0.018	-0.009	11.161	0.286	0.286	0.000	0.000	0.000	0.000
172	A	170	ILE	0	0.002	0.000	12.953	0.167	0.167	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.056	-0.021	9.142	0.119	0.119	0.000	0.000	0.000	0.000
174	A	172	HIS	1	0.787	0.905	5.746	-3.105	-3.105	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.015	0.028	9.797	0.151	0.151	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.891	-0.959	11.818	1.404	1.404	0.000	0.000	0.000	0.000
177	A	175	PRO	0	-0.027	-0.019	11.405	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.927	-0.980	13.467	1.144	1.144	0.000	0.000	0.000	0.000
179	A	177	PHE	0	-0.014	0.008	16.542	-0.149	-0.149	0.000	0.000	0.000	0.000
180	A	178	TYR	0	-0.018	-0.031	13.047	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	179	HIS	0	0.058	0.029	15.854	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	180	MET	0	-0.002	0.009	16.977	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.069	-0.042	17.691	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.047	-0.030	17.787	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.854	-0.890	19.855	0.494	0.494	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.933	0.951	22.735	-0.445	-0.445	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.027	-0.028	25.962	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.032	0.044	28.339	0.028	0.028	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.050	-0.035	30.472	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	188	TRP	0	0.056	0.012	33.331	0.018	0.018	0.000	0.000	0.000	0.000
191	A	189	ASN	0	0.018	0.013	35.487	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	190	GLY	0	-0.006	0.000	38.940	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	191	ILE	0	-0.013	0.009	37.268	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	192	THR	0	0.006	0.008	33.579	0.015	0.015	0.000	0.000	0.000	0.000
195	A	193	GLN	0	-0.078	-0.031	32.702	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	194	GLN	0	-0.002	-0.005	30.338	0.031	0.031	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.053	0.027	23.011	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	196	ARG	1	0.973	0.973	27.391	-0.212	-0.212	0.000	0.000	0.000	0.000
199	A	197	ASN	0	-0.039	-0.013	20.673	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.065	0.022	24.816	0.018	0.018	0.000	0.000	0.000	0.000
201	A	199	LEU	0	0.027	0.001	21.342	0.002	0.002	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.010	0.023	20.007	0.011	0.011	0.000	0.000	0.000	0.000
203	A	201	TRP	0	-0.090	-0.035	22.348	0.025	0.025	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.753	-0.856	22.177	0.193	0.193	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.860	0.914	22.929	-0.224	-0.224	0.000	0.000	0.000	0.000
206	A	204	THR	0	-0.056	-0.038	22.569	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	205	MET	0	-0.068	-0.018	17.677	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	206	ASN	0	0.026	0.023	13.809	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.013	-0.006	15.233	0.060	0.060	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.741	-0.821	13.430	0.983	0.983	0.000	0.000	0.000	0.000
211	A	209	GLY	0	-0.021	-0.019	16.819	0.019	0.019	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.023	0.014	15.198	0.024	0.024	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.924	0.956	19.328	-0.349	-0.349	0.000	0.000	0.000	0.000
214	A	212	THR	0	-0.038	-0.005	22.975	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	213	GLY	0	0.025	0.000	25.944	0.007	0.007	0.000	0.000	0.000	0.000
216	A	214	HIS	0	-0.056	-0.038	28.920	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	215	THR	0	0.037	0.030	31.405	0.012	0.012	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.012	-0.004	33.709	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	217	GLY	0	0.016	0.012	37.519	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	218	ALA	0	-0.001	-0.001	34.214	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.014	0.017	33.187	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	220	PHE	0	-0.065	-0.026	30.648	0.014	0.014	0.000	0.000	0.000	0.000
223	A	221	ASN	0	0.005	0.002	26.505	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	222	LEU	0	-0.031	-0.040	21.673	0.015	0.015	0.000	0.000	0.000	0.000
225	A	223	ILE	0	0.057	0.049	18.039	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	224	ALA	0	0.019	0.022	18.448	0.044	0.044	0.000	0.000	0.000	0.000
227	A	225	SER	0	-0.012	-0.022	12.577	0.043	0.043	0.000	0.000	0.000	0.000
228	A	226	ALA	0	0.008	0.008	13.511	0.030	0.030	0.000	0.000	0.000	0.000
229	A	227	VAL	0	0.012	0.014	9.523	0.006	0.006	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.840	-0.917	10.788	0.049	0.049	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.018	0.002	10.774	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	230	GLN	0	-0.014	-0.016	5.161	-0.123	-0.009	-0.001	-0.001	-0.111	0.000
233	A	231	ARG	1	0.807	0.890	5.423	-0.123	-0.123	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.832	0.866	7.349	-1.141	-1.141	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.033	0.004	8.943	-0.195	-0.195	0.000	0.000	0.000	0.000
236	A	234	ILE	0	0.040	0.025	11.115	0.146	0.146	0.000	0.000	0.000	0.000
237	A	235	ALA	0	-0.006	0.012	14.200	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.002	0.006	17.908	0.047	0.047	0.000	0.000	0.000	0.000
239	A	237	VAL	0	-0.016	-0.012	20.522	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	238	MET	0	0.000	-0.010	24.102	0.020	0.020	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.038	0.023	27.150	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	240	ALA	0	-0.007	0.000	29.017	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.847	-0.932	31.008	0.033	0.033	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.018	-0.020	33.118	0.007	0.007	0.000	0.000	0.000	0.000
245	A	243	ALA	0	-0.013	-0.015	31.245	0.002	0.002	0.000	0.000	0.000	0.000
246	A	244	LYS	1	0.849	0.894	30.214	-0.065	-0.065	0.000	0.000	0.000	0.000
247	A	245	GLY	0	0.078	0.054	30.288	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.926	0.979	26.715	-0.153	-0.153	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.875	-0.918	25.613	0.182	0.182	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.817	-0.903	25.302	0.080	0.080	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.758	-0.874	26.146	0.004	0.004	0.000	0.000	0.000	0.000
252	A	250	ALA	0	0.005	0.002	21.639	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.770	0.855	20.873	-0.165	-0.165	0.000	0.000	0.000	0.000
254	A	252	LYS	1	0.802	0.897	22.254	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	253	LEU	0	-0.012	0.000	19.953	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.040	0.009	15.575	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.938	0.982	17.523	-0.109	-0.109	0.000	0.000	0.000	0.000
258	A	256	TRP	0	0.005	0.015	19.304	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	257	GLY	0	0.044	0.010	16.343	-0.040	-0.040	0.000	0.000	0.000	0.000
260	A	258	GLN	0	-0.036	-0.036	14.254	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	259	GLN	0	-0.038	-0.025	16.085	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	260	ASN	0	-0.030	-0.010	18.552	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	261	PHE	0	0.029	0.025	14.357	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	262	THR	0	-0.042	-0.025	11.169	0.148	0.148	0.000	0.000	0.000	0.000
265	A	263	THR	0	-0.009	-0.025	6.324	0.006	0.006	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.025	-0.010	8.261	0.116	0.116	0.000	0.000	0.000	0.000
267	A	265	GLN	0	-0.018	-0.011	5.010	-0.249	-0.249	0.000	0.000	0.000	0.000
268	A	266	ILE	0	-0.041	-0.013	7.115	0.435	0.435	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.051	-0.032	7.672	0.369	0.369	0.000	0.000	0.000	0.000
270	A	268	HIS	0	0.031	-0.014	7.211	-0.099	-0.099	0.000	0.000	0.000	0.000
271	A	269	ARG	1	0.979	1.006	8.973	0.390	0.390	0.000	0.000	0.000	0.000
272	A	270	GLY	0	0.013	0.009	11.920	0.176	0.176	0.000	0.000	0.000	0.000
273	A	271	LYS	1	0.970	0.982	15.050	0.285	0.285	0.000	0.000	0.000	0.000
274	A	272	LYS	1	0.974	1.009	13.119	0.935	0.935	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.017	-0.012	10.006	0.121	0.121	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.893	-0.958	10.563	-1.527	-1.527	0.000	0.000	0.000	0.000
277	A	292	GLN	0	-0.066	-0.038	6.980	-0.375	-0.375	0.000	0.000	0.000	0.000
278	A	293	GLU	-1	-0.798	-0.871	3.384	-1.130	0.150	0.048	-0.348	-0.980	0.000
279	A	294	PHE	0	-0.031	-0.022	4.135	-2.460	-2.290	-0.001	-0.054	-0.115	0.000
280	A	295	TRP	0	-0.002	-0.018	2.389	-3.100	-0.643	2.940	-1.422	-3.975	-0.010
281	A	296	MET	0	-0.017	-0.001	5.047	0.172	0.187	-0.001	-0.002	-0.013	0.000
282	A	297	VAL	0	0.018	0.016	8.393	0.132	0.132	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.010	-0.003	11.105	0.030	0.030	0.000	0.000	0.000	0.000
284	A	299	PRO	0	0.072	0.032	14.217	0.061	0.061	0.000	0.000	0.000	0.000
285	A	300	LYS	1	0.868	0.940	15.239	0.103	0.103	0.000	0.000	0.000	0.000
286	A	301	ALA	0	-0.021	-0.010	17.835	0.001	0.001	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.735	-0.828	17.871	-0.355	-0.355	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.033	-0.003	14.075	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	304	PRO	0	-0.002	-0.008	17.533	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.049	-0.036	20.144	0.041	0.041	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.025	0.037	14.318	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	307	LYS	1	0.786	0.878	17.825	0.521	0.521	0.000	0.000	0.000	0.000
293	A	308	ALA	0	0.013	0.019	15.607	-0.048	-0.048	0.000	0.000	0.000	0.000
294	A	309	LYS	1	0.948	1.018	17.575	0.518	0.518	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.029	0.014	24.177	0.009	0.009	0.000	0.000	0.000	0.000
296	A	324	HIS	0	-0.006	-0.010	18.247	0.051	0.051	0.000	0.000	0.000	0.000
297	A	325	GLN	0	0.019	0.011	15.431	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	326	ARG	1	0.854	0.912	19.550	0.526	0.526	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.026	0.013	20.146	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	328	GLY	0	0.022	0.025	20.483	0.060	0.060	0.000	0.000	0.000	0.000
301	A	329	GLU	-1	-0.923	-0.988	17.817	-0.914	-0.914	0.000	0.000	0.000	0.000
302	A	330	ILE	0	-0.095	-0.030	14.146	0.069	0.069	0.000	0.000	0.000	0.000
303	A	331	GLU	-1	-0.804	-0.911	16.769	-0.663	-0.663	0.000	0.000	0.000	0.000
304	A	332	LEU	0	-0.031	-0.012	12.565	0.049	0.049	0.000	0.000	0.000	0.000
305	A	333	TYR	0	-0.049	-0.060	16.492	0.053	0.053	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.780	-0.902	17.737	-0.597	-0.597	0.000	0.000	0.000	0.000
307	A	335	ARG	1	0.833	0.876	19.491	0.390	0.390	0.000	0.000	0.000	0.000
308	A	336	ASP	-1	-0.882	-0.919	23.182	-0.369	-0.369	0.000	0.000	0.000	0.000
309	A	337	LYS	1	0.827	0.896	22.046	0.374	0.374	0.000	0.000	0.000	0.000
310	A	338	GLN	0	-0.058	-0.019	19.099	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	339	VAL	0	0.005	-0.006	15.067	0.030	0.030	0.000	0.000	0.000	0.000
312	A	340	ALA	0	0.025	0.011	13.216	-0.112	-0.112	0.000	0.000	0.000	0.000
313	A	341	HIS	1	0.901	0.951	14.496	1.046	1.046	0.000	0.000	0.000	0.000
314	A	342	TRP	0	0.052	0.026	10.263	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	343	PRO	0	0.072	0.048	13.273	0.118	0.118	0.000	0.000	0.000	0.000
316	A	344	LEU	0	-0.019	0.006	14.842	-0.095	-0.095	0.000	0.000	0.000	0.000
317	A	345	VAL	0	0.049	0.017	15.357	0.095	0.095	0.000	0.000	0.000	0.000
318	A	346	THR	0	-0.055	-0.027	17.626	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-14:HIS)