FMO DATABASE

FMODB ID: Q13RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4699752.388666
FMO2-HF: Nuclear repulsion	4574532.718142
FMO2-HF: Total energy	-125219.670524
FMO2-MP2: Total energy	-125585.627968

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.
-30.961	-25.023	13.231	-7.139	-12.03	-0.069

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 : -0.006 / q_NPA : -0.006

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	-0.036	0.006	3.874	-3.272	-0.654	0.029	-1.087	-1.560	0.002
4	A	2	GLU	-1	-0.957	-0.976	15.618	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	3	ASN	0	0.005	-0.005	17.174	0.062	0.062	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.015	-0.003	14.780	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.017	0.002	16.522	0.022	0.022	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.042	-0.050	19.387	0.013	0.013	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.024	0.031	19.855	0.012	0.012	0.000	0.000	0.000	0.000
10	A	8	PRO	0	-0.021	-0.001	20.365	0.003	0.003	0.000	0.000	0.000	0.000
11	A	9	GLN	0	0.012	-0.009	23.109	0.007	0.007	0.000	0.000	0.000	0.000
12	A	10	PRO	0	0.009	0.002	22.888	0.007	0.007	0.000	0.000	0.000	0.000
13	A	11	PRO	0	-0.031	-0.007	23.906	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.849	-0.918	26.868	0.147	0.147	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.062	-0.038	24.592	0.013	0.013	0.000	0.000	0.000	0.000
16	A	14	HIS	0	-0.039	-0.016	28.377	0.001	0.001	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.034	-0.038	27.683	0.016	0.016	0.000	0.000	0.000	0.000
18	A	16	GLY	0	-0.024	0.007	29.830	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	17	SER	0	-0.006	-0.013	26.322	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	18	TRP	0	-0.018	-0.002	22.306	0.021	0.021	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.022	0.005	17.508	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.032	0.001	15.983	0.030	0.030	0.000	0.000	0.000	0.000
23	A	21	MET	0	0.009	0.005	12.117	0.004	0.004	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.722	-0.828	7.538	0.907	0.907	0.000	0.000	0.000	0.000
25	A	23	TYR	0	-0.027	-0.026	4.822	0.504	0.504	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.032	0.023	2.305	-0.201	0.725	0.932	-0.523	-1.336	-0.002
27	A	25	THR	0	-0.066	-0.062	4.766	1.549	1.636	-0.001	-0.014	-0.071	0.000
28	A	26	GLY	0	0.012	0.010	7.066	0.016	0.016	0.000	0.000	0.000	0.000
29	A	27	GLN	0	-0.005	-0.002	10.198	-0.108	-0.108	0.000	0.000	0.000	0.000
30	A	28	ILE	0	-0.003	-0.012	12.272	0.064	0.064	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.032	-0.012	12.722	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.013	-0.020	16.554	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	31	ALA	0	-0.005	-0.014	19.771	0.070	0.070	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.052	0.039	22.141	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.037	-0.038	25.839	0.016	0.016	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.837	-0.913	22.097	0.317	0.317	0.000	0.000	0.000	0.000
37	A	35	HIS	1	0.836	0.886	21.858	-0.363	-0.363	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.032	0.011	25.915	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	37	GLN	0	0.027	0.011	28.525	0.010	0.010	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.863	0.929	28.646	-0.323	-0.323	0.000	0.000	0.000	0.000
41	A	39	ASN	0	0.068	0.038	29.918	0.041	0.041	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.002	0.011	26.901	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.032	0.012	28.650	0.014	0.014	0.000	0.000	0.000	0.000
44	A	42	SER	0	-0.021	-0.013	28.807	0.015	0.015	0.000	0.000	0.000	0.000
45	A	43	LEU	0	0.001	-0.012	24.044	0.027	0.027	0.000	0.000	0.000	0.000
46	A	44	THR	0	0.016	0.000	24.553	0.059	0.059	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.800	0.886	25.647	-0.409	-0.409	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.006	0.012	19.569	0.031	0.031	0.000	0.000	0.000	0.000
49	A	47	MET	0	0.003	0.025	21.016	0.090	0.090	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.033	-0.035	22.811	0.022	0.022	0.000	0.000	0.000	0.000
51	A	49	GLY	0	0.021	0.004	21.884	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	50	TYR	0	0.032	-0.002	14.025	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.014	-0.005	19.851	0.030	0.030	0.000	0.000	0.000	0.000
54	A	52	VAL	0	0.000	0.004	22.638	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.783	-0.865	16.184	1.505	1.505	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.781	0.861	14.612	-1.385	-1.385	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.053	-0.013	19.320	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.006	0.000	19.525	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.854	-0.908	15.290	1.261	1.261	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.045	-0.037	18.324	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	59	HIS	0	-0.051	-0.030	19.207	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.869	0.948	22.867	-0.648	-0.648	0.000	0.000	0.000	0.000
63	A	61	ILE	0	-0.022	0.006	24.407	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.035	0.011	24.352	0.055	0.055	0.000	0.000	0.000	0.000
65	A	63	PRO	0	0.029	0.007	22.190	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.847	-0.903	25.013	0.509	0.509	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.778	-0.863	28.308	0.421	0.421	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.056	-0.031	30.329	0.006	0.006	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.054	0.041	31.423	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	68	THR	0	-0.021	-0.022	34.347	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	69	VAL	0	-0.006	0.013	36.382	0.006	0.006	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.071	0.035	38.451	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.889	0.919	40.423	-0.198	-0.198	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.901	-0.946	39.524	0.243	0.243	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.039	-0.017	36.430	0.011	0.011	0.000	0.000	0.000	0.000
76	A	74	TRP	0	0.010	0.001	38.173	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.043	0.005	39.994	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.810	0.905	41.558	-0.192	-0.192	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.854	-0.918	45.056	0.195	0.195	0.000	0.000	0.000	0.000
80	A	78	ASN	0	0.010	0.012	42.192	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	79	PRO	0	-0.008	-0.009	43.432	0.007	0.007	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.002	0.001	38.712	0.002	0.002	0.000	0.000	0.000	0.000
83	A	81	PHE	0	-0.001	0.008	36.329	0.013	0.013	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.006	0.013	39.864	0.006	0.006	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.014	-0.002	40.926	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.086	-0.044	36.032	0.014	0.014	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.017	-0.027	32.195	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	86	LEU	0	-0.052	-0.013	34.587	0.006	0.006	0.000	0.000	0.000	0.000
89	A	87	MET	0	0.035	0.025	31.691	0.015	0.015	0.000	0.000	0.000	0.000
90	A	88	PHE	0	-0.070	-0.038	34.273	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	89	LEU	0	0.001	0.010	34.158	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.803	0.864	38.374	-0.260	-0.260	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.822	-0.906	41.139	0.220	0.220	0.000	0.000	0.000	0.000
94	A	92	GLY	0	-0.016	-0.005	42.008	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.812	-0.886	38.317	0.267	0.267	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.827	0.892	37.203	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.014	-0.006	32.011	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	96	SER	0	0.007	0.009	29.180	0.007	0.007	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.081	0.039	25.141	0.004	0.004	0.000	0.000	0.000	0.000
100	A	98	ARG	1	0.833	0.902	23.103	-0.571	-0.571	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.824	-0.909	25.776	0.512	0.512	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.015	0.001	28.491	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.015	-0.024	23.547	0.012	0.012	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.801	0.858	24.801	-0.552	-0.552	0.000	0.000	0.000	0.000
105	A	103	GLY	0	0.038	0.018	26.013	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.028	-0.010	24.823	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.029	-0.016	20.604	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.019	-0.006	24.340	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.799	-0.906	26.043	0.390	0.390	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.105	-0.056	28.141	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	109	GLY	0	0.030	0.029	29.042	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	110	ASN	0	0.042	-0.007	31.450	0.032	0.032	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.707	-0.843	33.487	0.348	0.348	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.039	-0.002	30.570	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	CYS	0	-0.103	-0.034	29.733	0.025	0.025	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.001	0.012	30.778	0.011	0.011	0.000	0.000	0.000	0.000
117	A	115	ALA	0	0.008	0.007	33.116	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	116	LEU	0	-0.025	-0.007	26.751	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	ALA	0	0.010	-0.005	30.057	0.003	0.003	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.825	-0.936	30.999	0.310	0.310	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.115	-0.073	29.315	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	120	ILE	0	-0.026	-0.014	25.919	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	ALA	0	-0.026	-0.016	29.509	0.007	0.007	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.011	0.016	31.649	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	123	GLY	0	0.011	-0.005	34.310	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	124	GLN	0	-0.016	-0.014	33.707	0.019	0.019	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.927	0.966	33.403	-0.251	-0.251	0.000	0.000	0.000	0.000
128	A	126	GLN	0	0.101	0.059	33.049	0.005	0.005	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.013	0.014	26.313	0.022	0.022	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.016	-0.004	28.867	0.033	0.033	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.943	-0.960	29.659	0.324	0.324	0.000	0.000	0.000	0.000
132	A	130	MET	0	-0.017	-0.022	26.428	0.011	0.011	0.000	0.000	0.000	0.000
133	A	131	MET	0	-0.040	-0.013	25.103	0.035	0.035	0.000	0.000	0.000	0.000
134	A	132	ASN	0	-0.006	-0.010	24.826	0.050	0.050	0.000	0.000	0.000	0.000
135	A	133	ASN	0	-0.001	0.003	24.886	0.019	0.019	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.010	-0.020	19.537	0.004	0.004	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.022	0.005	20.625	0.070	0.070	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.818	-0.888	21.656	0.423	0.423	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.869	0.941	18.646	-0.539	-0.539	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.053	-0.020	15.492	0.073	0.073	0.000	0.000	0.000	0.000
141	A	139	HIS	0	-0.038	-0.015	17.380	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	140	LEU	0	-0.064	-0.013	18.940	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.855	0.892	22.017	-0.414	-0.414	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.771	-0.814	24.775	0.362	0.362	0.000	0.000	0.000	0.000
145	A	143	THR	0	-0.084	-0.058	24.493	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	144	HIS	0	0.016	0.021	26.909	0.003	0.003	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.014	-0.007	24.683	0.011	0.011	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.791	-0.900	30.453	0.266	0.266	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.034	-0.043	32.672	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.052	0.020	30.380	0.022	0.022	0.000	0.000	0.000	0.000
151	A	149	HIS	0	0.034	0.027	29.708	0.045	0.045	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.013	0.032	30.891	0.014	0.014	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.036	-0.017	32.002	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.922	-0.966	35.494	0.243	0.243	0.000	0.000	0.000	0.000
155	A	153	ALA	0	-0.008	0.017	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	PRO	0	-0.012	-0.016	35.613	0.009	0.009	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.024	0.004	36.277	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	156	GLN	0	-0.089	-0.014	31.015	0.030	0.030	0.000	0.000	0.000	0.000
159	A	157	HIS	0	-0.094	-0.072	29.305	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	158	SER	0	0.010	-0.010	24.571	0.041	0.041	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.012	-0.019	24.304	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.020	-0.003	22.820	0.047	0.047	0.000	0.000	0.000	0.000
163	A	161	TYR	0	0.020	0.002	18.388	0.056	0.056	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.728	-0.840	19.284	0.644	0.644	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.003	-0.006	19.591	0.096	0.096	0.000	0.000	0.000	0.000
166	A	164	ALA	0	-0.008	0.016	16.451	0.095	0.095	0.000	0.000	0.000	0.000
167	A	165	VAL	0	0.021	0.009	15.084	0.194	0.194	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.004	-0.003	14.969	0.192	0.192	0.000	0.000	0.000	0.000
169	A	167	SER	0	-0.019	-0.034	15.198	0.086	0.086	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.794	0.877	6.952	-2.812	-2.812	0.000	0.000	0.000	0.000
171	A	169	ALA	0	0.005	0.004	11.041	0.433	0.433	0.000	0.000	0.000	0.000
172	A	170	ILE	0	-0.007	0.000	12.797	0.161	0.161	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.053	-0.018	9.145	0.050	0.050	0.000	0.000	0.000	0.000
174	A	172	HIS	1	0.824	0.921	5.326	-5.112	-5.112	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.024	0.028	9.815	0.043	0.043	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.907	-0.965	11.824	1.652	1.652	0.000	0.000	0.000	0.000
177	A	175	PRO	0	-0.033	-0.017	11.084	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.905	-0.969	13.280	1.150	1.150	0.000	0.000	0.000	0.000
179	A	177	PHE	0	-0.021	0.000	16.679	-0.153	-0.153	0.000	0.000	0.000	0.000
180	A	178	TYR	0	-0.040	-0.046	12.925	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	179	HIS	0	0.042	0.015	15.646	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	180	MET	0	-0.003	0.014	16.775	-0.123	-0.123	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.031	-0.017	17.243	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.054	-0.033	17.424	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.822	-0.870	19.422	0.568	0.568	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.892	0.928	21.313	-0.597	-0.597	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.020	-0.032	25.469	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.001	0.027	27.840	0.028	0.028	0.000	0.000	0.000	0.000
189	A	187	THR	0	0.007	0.001	30.121	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	188	TRP	0	0.036	0.024	33.375	0.015	0.015	0.000	0.000	0.000	0.000
191	A	189	ASN	0	0.005	0.013	35.337	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	190	GLY	0	0.008	0.010	38.784	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	191	ILE	0	-0.026	0.001	37.010	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.011	-0.026	33.600	0.009	0.009	0.000	0.000	0.000	0.000
195	A	193	GLN	0	-0.114	-0.060	32.532	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	194	GLN	0	0.025	0.012	29.785	0.027	0.027	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.012	0.009	22.731	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	196	ARG	1	0.961	0.980	26.983	-0.389	-0.389	0.000	0.000	0.000	0.000
199	A	197	ASN	0	-0.011	-0.015	20.605	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.077	0.038	24.450	0.012	0.012	0.000	0.000	0.000	0.000
201	A	199	LEU	0	0.036	0.009	20.696	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.033	0.022	19.766	0.008	0.008	0.000	0.000	0.000	0.000
203	A	201	TRP	0	-0.032	-0.005	22.132	0.003	0.003	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.757	-0.876	21.719	0.323	0.323	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.848	0.909	23.489	-0.322	-0.322	0.000	0.000	0.000	0.000
206	A	204	THR	0	-0.067	-0.032	22.187	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	205	MET	0	-0.055	-0.009	17.707	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	206	ASN	0	0.008	0.011	13.485	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.007	-0.007	15.011	0.084	0.084	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.740	-0.818	13.338	1.373	1.373	0.000	0.000	0.000	0.000
211	A	209	GLY	0	-0.017	-0.015	16.639	0.046	0.046	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.036	0.038	15.116	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.888	0.928	19.123	-0.666	-0.666	0.000	0.000	0.000	0.000
214	A	212	THR	0	-0.053	-0.021	22.814	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	213	GLY	0	0.016	0.000	25.729	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	214	HIS	0	-0.034	-0.022	28.823	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	215	THR	0	0.014	0.020	31.397	0.013	0.013	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.021	0.005	33.508	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	217	GLY	0	0.024	0.014	37.325	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	218	ALA	0	-0.022	-0.011	34.104	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.035	0.026	33.397	0.007	0.007	0.000	0.000	0.000	0.000
222	A	220	PHE	0	-0.055	-0.024	30.756	0.018	0.018	0.000	0.000	0.000	0.000
223	A	221	ASN	0	0.019	0.003	26.632	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	222	LEU	0	-0.027	-0.036	21.628	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	223	ILE	0	0.041	0.041	18.379	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	224	ALA	0	-0.007	-0.003	18.099	0.015	0.015	0.000	0.000	0.000	0.000
227	A	225	SER	0	-0.008	-0.015	12.176	0.133	0.133	0.000	0.000	0.000	0.000
228	A	226	ALA	0	0.021	0.010	13.151	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	227	VAL	0	0.007	0.007	9.038	0.097	0.097	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.812	-0.886	10.364	0.222	0.222	0.000	0.000	0.000	0.000
231	A	229	GLY	0	0.000	0.003	10.032	-0.097	-0.097	0.000	0.000	0.000	0.000
232	A	230	GLN	0	-0.029	-0.020	4.819	-0.472	-0.472	0.000	0.000	0.000	0.000
233	A	231	ARG	1	0.811	0.910	4.904	-0.487	-0.411	-0.001	-0.002	-0.073	0.000
234	A	232	ARG	1	0.838	0.864	6.788	-1.839	-1.839	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.022	0.008	8.400	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	234	ILE	0	0.022	0.021	10.829	0.116	0.116	0.000	0.000	0.000	0.000
237	A	235	ALA	0	-0.008	-0.003	13.860	-0.097	-0.097	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.002	0.013	17.617	0.029	0.029	0.000	0.000	0.000	0.000
239	A	237	VAL	0	0.002	0.001	20.561	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	238	MET	0	-0.007	-0.008	24.206	0.023	0.023	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.045	0.025	27.333	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	240	ALA	0	0.010	0.013	29.217	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.855	-0.926	31.209	0.209	0.209	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.017	-0.029	33.140	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	243	ALA	0	-0.004	-0.004	31.312	0.013	0.013	0.000	0.000	0.000	0.000
246	A	244	LYS	1	0.843	0.910	30.168	-0.193	-0.193	0.000	0.000	0.000	0.000
247	A	245	GLY	0	0.063	0.035	29.860	0.008	0.008	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.879	0.938	26.821	-0.373	-0.373	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.868	-0.908	25.319	0.381	0.381	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.808	-0.893	24.975	0.235	0.235	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.727	-0.851	25.710	0.242	0.242	0.000	0.000	0.000	0.000
252	A	250	ALA	0	0.009	0.008	21.308	0.009	0.009	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.758	0.854	20.763	-0.321	-0.321	0.000	0.000	0.000	0.000
254	A	252	LYS	1	0.783	0.880	21.524	-0.226	-0.226	0.000	0.000	0.000	0.000
255	A	253	LEU	0	0.000	0.006	19.841	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.026	0.005	15.392	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.935	0.974	17.194	-0.289	-0.289	0.000	0.000	0.000	0.000
258	A	256	TRP	0	0.024	0.019	19.129	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	257	GLY	0	0.045	0.015	16.268	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	258	GLN	0	-0.057	-0.057	13.880	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	259	GLN	0	-0.055	-0.028	15.660	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	260	ASN	0	-0.009	-0.007	18.654	-0.076	-0.076	0.000	0.000	0.000	0.000
263	A	261	PHE	0	0.027	0.024	14.375	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	262	THR	0	-0.032	-0.020	10.859	0.096	0.096	0.000	0.000	0.000	0.000
265	A	263	THR	0	-0.027	-0.037	6.349	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.018	-0.005	7.803	-0.111	-0.111	0.000	0.000	0.000	0.000
267	A	265	GLN	0	-0.021	-0.014	3.894	1.693	1.870	-0.001	-0.040	-0.136	0.000
268	A	266	ILE	0	-0.046	-0.018	6.649	0.563	0.563	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.045	-0.019	7.923	0.318	0.318	0.000	0.000	0.000	0.000
270	A	268	HIS	0	0.004	-0.020	6.361	-1.123	-1.123	0.000	0.000	0.000	0.000
271	A	269	ARG	1	1.011	1.013	7.538	2.675	2.675	0.000	0.000	0.000	0.000
272	A	270	GLY	0	0.008	0.015	10.487	0.367	0.367	0.000	0.000	0.000	0.000
273	A	271	LYS	1	0.931	0.957	13.831	0.822	0.822	0.000	0.000	0.000	0.000
274	A	272	LYS	1	1.005	1.031	12.412	1.678	1.678	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.032	-0.037	9.427	0.229	0.229	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.872	-0.951	10.706	-2.024	-2.024	0.000	0.000	0.000	0.000
277	A	292	GLN	0	-0.027	-0.017	7.537	-0.366	-0.366	0.000	0.000	0.000	0.000
278	A	293	GLU	-1	-0.760	-0.852	1.938	-31.634	-31.836	9.774	-4.270	-5.302	-0.065
279	A	294	PHE	0	-0.011	-0.011	5.155	0.811	0.870	-0.001	-0.002	-0.055	0.000
280	A	295	TRP	0	-0.006	-0.024	2.104	-0.493	1.704	2.500	-1.201	-3.497	-0.004
281	A	296	MET	0	-0.018	-0.001	6.464	0.503	0.503	0.000	0.000	0.000	0.000
282	A	297	VAL	0	0.008	0.010	9.235	-0.096	-0.096	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.029	0.005	11.072	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	299	PRO	0	0.058	0.029	14.235	0.039	0.039	0.000	0.000	0.000	0.000
285	A	300	LYS	1	0.825	0.903	15.247	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	301	ALA	0	-0.024	-0.008	17.975	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.750	-0.836	18.001	-0.247	-0.247	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.032	0.001	13.896	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	304	PRO	0	0.004	0.001	17.344	-0.062	-0.062	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.054	-0.034	20.504	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.020	0.018	14.903	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	307	LYS	1	0.760	0.869	18.401	0.545	0.545	0.000	0.000	0.000	0.000
293	A	308	ALA	0	0.011	0.013	15.983	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	309	LYS	1	0.909	0.985	18.120	0.493	0.493	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.028	0.014	23.815	0.023	0.023	0.000	0.000	0.000	0.000
296	A	324	HIS	0	0.009	0.004	17.634	0.011	0.011	0.000	0.000	0.000	0.000
297	A	325	GLN	0	0.019	0.004	15.905	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	326	ARG	1	0.845	0.912	19.614	0.735	0.735	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.028	0.015	20.600	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	328	GLY	0	0.041	0.013	21.384	0.037	0.037	0.000	0.000	0.000	0.000
301	A	329	GLU	-1	-0.887	-0.922	18.602	-0.684	-0.684	0.000	0.000	0.000	0.000
302	A	330	ILE	0	-0.074	-0.016	14.416	0.012	0.012	0.000	0.000	0.000	0.000
303	A	331	GLU	-1	-0.789	-0.880	17.579	-0.503	-0.503	0.000	0.000	0.000	0.000
304	A	332	LEU	0	-0.013	-0.003	13.752	-0.049	-0.049	0.000	0.000	0.000	0.000
305	A	333	TYR	0	-0.041	-0.063	17.376	0.108	0.108	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.764	-0.906	18.898	-0.424	-0.424	0.000	0.000	0.000	0.000
307	A	335	ARG	1	0.822	0.876	20.671	0.261	0.261	0.000	0.000	0.000	0.000
308	A	336	ASP	-1	-0.835	-0.888	24.131	-0.265	-0.265	0.000	0.000	0.000	0.000
309	A	337	LYS	1	0.811	0.890	23.678	0.226	0.226	0.000	0.000	0.000	0.000
310	A	338	GLN	0	-0.036	-0.031	20.589	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	339	VAL	0	-0.038	-0.033	16.960	0.055	0.055	0.000	0.000	0.000	0.000
312	A	340	ALA	0	0.074	0.045	14.956	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	341	HIS	1	0.836	0.896	16.264	0.531	0.531	0.000	0.000	0.000	0.000
314	A	342	TRP	0	0.026	0.020	11.342	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	343	PRO	0	0.057	0.034	14.388	0.036	0.036	0.000	0.000	0.000	0.000
316	A	344	LEU	0	-0.025	-0.012	15.419	-0.159	-0.159	0.000	0.000	0.000	0.000
317	A	345	VAL	0	0.018	0.018	15.020	0.126	0.126	0.000	0.000	0.000	0.000
318	A	346	THR	0	-0.051	-0.025	16.992	0.007	0.007	0.000	0.000	0.000	0.000

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