FMO DATABASE

FMODB ID: GYYL1

Calculation Name: 3HHP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHP

Chain ID: C

ChEMBL ID:

UniProt ID: P61889

Base Structure: X-ray

Registration Date: 2023-09-27

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4192469.099147
FMO2-HF: Nuclear repulsion	4079821.610245
FMO2-HF: Total energy	-112647.488902
FMO2-MP2: Total energy	-112979.158345

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-25.225	-13.242	18.753	-10.47	-20.267	-0.047

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.015

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	C	3	VAL	0	0.017	0.004	3.070	-0.772	2.063	0.094	-1.258	-1.671	0.003
4	C	4	ALA	0	0.005	0.012	5.121	0.040	0.065	-0.001	-0.003	-0.021	0.000
5	C	5	VAL	0	-0.010	-0.004	8.822	0.336	0.336	0.000	0.000	0.000	0.000
6	C	6	LEU	0	-0.003	-0.012	11.342	-0.043	-0.043	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.013	-0.012	14.635	0.092	0.092	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.030	-0.028	14.652	0.050	0.050	0.000	0.000	0.000	0.000
9	C	9	ALA	0	-0.005	0.009	16.425	0.012	0.012	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.023	0.029	19.807	0.033	0.033	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.019	0.004	20.097	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	12	ILE	0	0.000	-0.014	16.707	0.005	0.005	0.000	0.000	0.000	0.000
13	C	13	GLY	0	0.020	0.024	15.642	0.013	0.013	0.000	0.000	0.000	0.000
14	C	14	GLN	0	-0.018	-0.019	15.415	-0.040	-0.040	0.000	0.000	0.000	0.000
15	C	15	ALA	0	0.003	0.010	16.929	-0.012	-0.012	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.021	-0.018	10.813	0.022	0.022	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.004	0.002	12.159	-0.011	-0.011	0.000	0.000	0.000	0.000
18	C	18	LEU	0	0.045	0.029	12.806	-0.069	-0.069	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.016	-0.003	13.612	0.003	0.003	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.020	0.000	7.192	0.073	0.073	0.000	0.000	0.000	0.000
21	C	21	LYS	1	0.807	0.918	9.148	0.645	0.645	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.050	-0.045	11.164	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	23	GLN	0	-0.029	-0.009	10.806	0.155	0.155	0.000	0.000	0.000	0.000
24	C	24	LEU	0	-0.013	0.015	4.034	0.176	0.337	-0.001	-0.018	-0.142	0.000
25	C	25	PRO	0	0.032	0.027	4.417	-0.515	-0.383	-0.001	-0.007	-0.124	0.000
26	C	26	SER	0	-0.008	-0.006	5.993	-0.801	-0.801	0.000	0.000	0.000	0.000
27	C	27	GLY	0	-0.028	-0.017	5.617	0.651	0.651	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.043	-0.017	2.438	-2.204	-0.946	0.293	-0.608	-0.942	0.000
29	C	29	GLU	-1	-0.875	-0.925	3.475	-1.413	-0.730	0.001	-0.160	-0.525	0.000
30	C	30	LEU	0	-0.006	0.002	5.515	-0.438	-0.438	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.070	-0.052	8.077	0.211	0.211	0.000	0.000	0.000	0.000
32	C	32	LEU	0	-0.015	-0.009	10.888	0.156	0.156	0.000	0.000	0.000	0.000
33	C	33	TYR	0	0.010	-0.037	13.572	-0.012	-0.012	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.809	-0.928	16.098	-0.217	-0.217	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.054	0.052	19.330	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.052	-0.026	22.621	0.011	0.011	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.052	0.015	22.976	-0.031	-0.031	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.007	0.006	22.605	-0.018	-0.018	0.000	0.000	0.000	0.000
39	C	39	THR	0	0.010	0.004	17.725	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.027	-0.015	19.113	-0.047	-0.047	0.000	0.000	0.000	0.000
41	C	41	GLY	0	0.019	0.015	19.680	-0.035	-0.035	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.038	0.024	17.580	0.011	0.011	0.000	0.000	0.000	0.000
43	C	43	ALA	0	-0.008	-0.001	15.491	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.027	-0.010	16.809	-0.026	-0.026	0.000	0.000	0.000	0.000
45	C	45	ASP	-1	-0.890	-0.922	19.267	-0.285	-0.285	0.000	0.000	0.000	0.000
46	C	46	LEU	0	0.035	-0.002	14.407	0.003	0.003	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.117	-0.076	15.095	-0.012	-0.012	0.000	0.000	0.000	0.000
48	C	48	HIS	0	-0.052	-0.025	16.142	0.026	0.026	0.000	0.000	0.000	0.000
49	C	49	ILE	0	0.026	0.027	15.915	0.059	0.059	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.026	-0.013	15.501	-0.087	-0.087	0.000	0.000	0.000	0.000
51	C	51	THR	0	0.010	-0.006	11.859	0.030	0.030	0.000	0.000	0.000	0.000
52	C	52	ALA	0	-0.011	-0.004	9.826	-0.119	-0.119	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.035	0.031	7.026	-0.172	-0.172	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.829	0.906	7.763	2.601	2.601	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.034	0.020	8.982	-0.355	-0.355	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.905	0.952	11.713	1.185	1.185	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.045	0.022	13.767	-0.076	-0.076	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.019	-0.014	13.468	0.026	0.026	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.036	0.001	18.195	0.037	0.037	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.014	0.019	21.125	-0.024	-0.024	0.000	0.000	0.000	0.000
61	C	61	GLU	-1	-0.922	-0.963	22.247	-0.254	-0.254	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.843	-0.879	19.604	-0.505	-0.505	0.000	0.000	0.000	0.000
63	C	63	ALA	0	0.010	-0.005	15.576	-0.041	-0.041	0.000	0.000	0.000	0.000
64	C	64	THR	0	-0.028	-0.057	15.045	-0.107	-0.107	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.022	-0.008	14.330	-0.131	-0.131	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.012	-0.005	12.521	-0.190	-0.190	0.000	0.000	0.000	0.000
67	C	67	LEU	0	0.007	-0.010	10.447	-0.307	-0.307	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.918	-0.941	10.252	-1.298	-1.298	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.043	0.025	8.265	-0.277	-0.277	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.077	-0.029	5.899	-0.963	-0.963	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.785	-0.886	2.041	-14.717	-11.442	7.705	-4.954	-6.026	-0.052
72	C	72	VAL	0	-0.033	-0.022	3.401	1.105	1.987	0.177	-0.188	-0.871	0.001
73	C	73	VAL	0	0.031	0.017	5.543	-0.849	-0.849	0.000	0.000	0.000	0.000
74	C	74	LEU	0	-0.016	0.001	7.997	0.291	0.291	0.000	0.000	0.000	0.000
75	C	75	ILE	0	0.010	0.002	10.712	-0.161	-0.161	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.010	-0.004	14.386	0.066	0.066	0.000	0.000	0.000	0.000
77	C	77	ALA	0	-0.026	0.006	16.787	0.006	0.006	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.062	0.046	19.322	0.033	0.033	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.081	-0.046	23.022	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.054	0.021	26.108	0.017	0.017	0.000	0.000	0.000	0.000
81	C	81	ARG	1	0.894	0.925	28.351	0.008	0.008	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.967	0.986	28.392	0.114	0.114	0.000	0.000	0.000	0.000
83	C	83	PRO	0	0.031	-0.008	33.628	0.006	0.006	0.000	0.000	0.000	0.000
84	C	84	GLY	0	0.006	0.011	36.995	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	85	MET	0	-0.025	0.037	31.165	0.002	0.002	0.000	0.000	0.000	0.000
86	C	86	ASP	-1	-0.698	-0.845	36.366	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	87	ARG	1	0.845	0.902	33.705	-0.028	-0.028	0.000	0.000	0.000	0.000
88	C	88	SER	0	0.007	-0.011	32.912	0.001	0.001	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.768	-0.868	33.302	-0.039	-0.039	0.000	0.000	0.000	0.000
90	C	90	LEU	0	-0.055	-0.037	28.568	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	91	PHE	0	-0.013	-0.004	27.620	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	92	ASN	0	0.012	-0.010	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.003	0.014	27.564	-0.011	-0.011	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.021	0.000	24.540	-0.032	-0.032	0.000	0.000	0.000	0.000
95	C	95	ALA	0	0.034	0.023	23.925	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	96	GLY	0	-0.008	-0.012	24.776	-0.007	-0.007	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.021	-0.004	21.153	-0.021	-0.021	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.021	0.011	19.267	-0.028	-0.028	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.904	0.951	20.163	0.087	0.087	0.000	0.000	0.000	0.000
100	C	100	ASN	0	-0.010	0.001	21.595	-0.033	-0.033	0.000	0.000	0.000	0.000
101	C	101	LEU	0	0.007	-0.009	16.997	-0.032	-0.032	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.008	0.001	16.525	-0.047	-0.047	0.000	0.000	0.000	0.000
103	C	103	GLN	0	0.039	0.032	17.470	0.010	0.010	0.000	0.000	0.000	0.000
104	C	104	GLN	0	-0.023	-0.008	17.348	-0.073	-0.073	0.000	0.000	0.000	0.000
105	C	105	VAL	0	0.033	0.008	12.161	-0.064	-0.064	0.000	0.000	0.000	0.000
106	C	106	ALA	0	-0.031	-0.016	14.282	-0.044	-0.044	0.000	0.000	0.000	0.000
107	C	107	LYS	1	0.891	0.950	16.607	0.472	0.472	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.016	0.000	12.993	0.022	0.022	0.000	0.000	0.000	0.000
109	C	109	CYS	0	-0.055	-0.010	9.440	-0.112	-0.112	0.000	0.000	0.000	0.000
110	C	110	PRO	0	0.048	0.031	11.026	0.074	0.074	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.905	0.952	9.359	0.482	0.482	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.051	0.042	6.965	0.099	0.099	0.000	0.000	0.000	0.000
113	C	113	CYS	0	-0.032	0.008	6.804	0.207	0.207	0.000	0.000	0.000	0.000
114	C	114	ILE	0	0.013	-0.006	8.441	-0.165	-0.165	0.000	0.000	0.000	0.000
115	C	115	GLY	0	0.019	0.006	10.908	0.121	0.121	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.059	-0.037	12.151	-0.140	-0.140	0.000	0.000	0.000	0.000
117	C	117	ILE	0	0.022	-0.006	13.022	0.048	0.048	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.028	-0.018	16.918	0.000	0.000	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.017	0.005	19.898	0.035	0.035	0.000	0.000	0.000	0.000
120	C	120	PRO	0	0.001	0.001	23.091	-0.022	-0.022	0.000	0.000	0.000	0.000
121	C	121	VAL	0	0.078	0.021	19.488	-0.005	-0.005	0.000	0.000	0.000	0.000
122	C	122	ASN	0	-0.007	0.003	22.037	0.027	0.027	0.000	0.000	0.000	0.000
123	C	123	THR	0	0.003	0.009	24.580	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.043	-0.045	21.088	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	VAL	0	0.037	0.024	18.131	-0.014	-0.014	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.022	0.026	20.461	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	127	ILE	0	-0.031	0.002	22.494	-0.017	-0.017	0.000	0.000	0.000	0.000
128	C	128	ALA	0	0.007	0.001	17.840	-0.022	-0.022	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.013	-0.006	19.774	-0.020	-0.020	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.832	-0.899	20.744	0.005	0.005	0.000	0.000	0.000	0.000
131	C	131	VAL	0	-0.060	-0.042	20.261	-0.020	-0.020	0.000	0.000	0.000	0.000
132	C	132	LEU	0	-0.014	-0.017	15.866	-0.022	-0.022	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.883	0.958	19.621	-0.106	-0.106	0.000	0.000	0.000	0.000
134	C	134	LYS	1	0.856	0.922	22.279	0.036	0.036	0.000	0.000	0.000	0.000
135	C	135	ALA	0	-0.063	-0.018	20.196	-0.011	-0.011	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.003	0.004	21.300	-0.022	-0.022	0.000	0.000	0.000	0.000
137	C	137	VAL	0	-0.038	-0.025	16.073	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	138	TYR	0	-0.084	-0.061	16.042	0.028	0.028	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.774	-0.890	13.002	0.327	0.327	0.000	0.000	0.000	0.000
140	C	140	LYS	1	0.846	0.922	15.038	-0.178	-0.178	0.000	0.000	0.000	0.000
141	C	141	ASN	0	-0.038	-0.006	13.314	0.056	0.056	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.948	0.990	8.631	-0.022	-0.022	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.039	-0.002	11.834	-0.007	-0.007	0.000	0.000	0.000	0.000
144	C	144	PHE	0	0.002	0.001	10.158	0.038	0.038	0.000	0.000	0.000	0.000
145	C	145	GLY	0	0.004	-0.016	14.792	-0.066	-0.066	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.013	-0.011	13.190	0.048	0.048	0.000	0.000	0.000	0.000
147	C	147	THR	0	0.011	-0.008	16.009	-0.051	-0.051	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.072	0.036	15.598	-0.038	-0.038	0.000	0.000	0.000	0.000
149	C	149	LEU	0	-0.048	-0.036	18.048	-0.021	-0.021	0.000	0.000	0.000	0.000
150	C	150	ASP	-1	-0.747	-0.870	20.584	0.199	0.199	0.000	0.000	0.000	0.000
151	C	151	ILE	0	0.024	0.057	19.899	-0.022	-0.022	0.000	0.000	0.000	0.000
152	C	152	ILE	0	0.025	0.002	19.142	-0.019	-0.019	0.000	0.000	0.000	0.000
153	C	153	ARG	1	0.859	0.944	22.116	-0.195	-0.195	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.029	-0.006	25.261	-0.024	-0.024	0.000	0.000	0.000	0.000
155	C	155	ASN	0	-0.006	-0.001	22.266	-0.027	-0.027	0.000	0.000	0.000	0.000
156	C	156	THR	0	-0.005	-0.013	25.375	-0.016	-0.016	0.000	0.000	0.000	0.000
157	C	157	PHE	0	-0.048	-0.033	27.716	-0.014	-0.014	0.000	0.000	0.000	0.000
158	C	158	VAL	0	0.038	0.027	29.700	-0.013	-0.013	0.000	0.000	0.000	0.000
159	C	159	ALA	0	-0.036	-0.013	29.175	-0.009	-0.009	0.000	0.000	0.000	0.000
160	C	160	GLU	-1	-0.925	-0.959	31.206	0.121	0.121	0.000	0.000	0.000	0.000
161	C	161	LEU	0	-0.060	-0.022	33.632	-0.008	-0.008	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.797	0.874	34.442	-0.153	-0.153	0.000	0.000	0.000	0.000
163	C	163	GLY	0	-0.004	0.024	35.526	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	LYS	1	0.863	0.931	31.500	-0.180	-0.180	0.000	0.000	0.000	0.000
165	C	165	GLN	0	0.039	0.007	28.966	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	166	PRO	0	0.046	0.006	26.607	0.016	0.016	0.000	0.000	0.000	0.000
167	C	167	GLY	0	-0.053	-0.029	23.732	0.015	0.015	0.000	0.000	0.000	0.000
168	C	168	GLU	-1	-0.928	-0.956	23.602	0.368	0.368	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.078	-0.027	26.129	0.001	0.001	0.000	0.000	0.000	0.000
170	C	170	GLU	-1	-0.737	-0.838	20.433	0.527	0.527	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.058	-0.029	24.360	-0.020	-0.020	0.000	0.000	0.000	0.000
172	C	172	PRO	0	0.036	0.028	23.303	0.024	0.024	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.022	-0.009	23.163	-0.037	-0.037	0.000	0.000	0.000	0.000
174	C	174	ILE	0	-0.006	0.003	23.055	0.038	0.038	0.000	0.000	0.000	0.000
175	C	175	GLY	0	0.013	0.005	25.053	-0.024	-0.024	0.000	0.000	0.000	0.000
176	C	176	GLY	0	0.020	-0.008	24.635	0.014	0.014	0.000	0.000	0.000	0.000
177	C	177	HIS	1	0.770	0.865	20.262	-0.213	-0.213	0.000	0.000	0.000	0.000
178	C	178	SER	0	-0.028	-0.028	24.552	-0.017	-0.017	0.000	0.000	0.000	0.000
179	C	179	GLY	0	0.062	0.055	27.963	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.052	0.016	30.830	0.011	0.011	0.000	0.000	0.000	0.000
181	C	181	THR	0	0.002	-0.035	28.372	0.010	0.010	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.052	0.020	25.975	0.015	0.015	0.000	0.000	0.000	0.000
183	C	183	LEU	0	0.032	0.016	27.657	-0.016	-0.016	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.000	0.004	27.649	0.023	0.023	0.000	0.000	0.000	0.000
185	C	185	LEU	0	-0.004	-0.016	27.069	-0.018	-0.018	0.000	0.000	0.000	0.000
186	C	186	LEU	0	0.026	0.008	29.585	0.012	0.012	0.000	0.000	0.000	0.000
187	C	187	SER	0	-0.092	-0.077	31.695	0.003	0.003	0.000	0.000	0.000	0.000
188	C	188	GLN	0	-0.073	-0.065	27.725	0.019	0.019	0.000	0.000	0.000	0.000
189	C	189	VAL	0	-0.025	0.004	28.563	0.019	0.019	0.000	0.000	0.000	0.000
190	C	190	PRO	0	0.027	0.020	28.405	-0.021	-0.021	0.000	0.000	0.000	0.000
191	C	191	GLY	0	-0.008	-0.012	31.382	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	192	VAL	0	-0.065	-0.032	32.712	-0.014	-0.014	0.000	0.000	0.000	0.000
193	C	193	SER	0	0.003	0.010	35.485	0.001	0.001	0.000	0.000	0.000	0.000
194	C	194	PHE	0	0.006	-0.006	32.930	-0.006	-0.006	0.000	0.000	0.000	0.000
195	C	195	THR	0	-0.005	-0.010	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	196	GLU	-1	-0.805	-0.918	40.295	0.127	0.127	0.000	0.000	0.000	0.000
197	C	197	GLN	0	-0.070	-0.046	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.753	-0.855	38.236	0.134	0.134	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.026	0.010	35.727	0.006	0.006	0.000	0.000	0.000	0.000
200	C	200	ALA	0	-0.006	0.014	36.240	0.005	0.005	0.000	0.000	0.000	0.000
201	C	201	ASP	-1	-0.861	-0.921	37.545	0.100	0.100	0.000	0.000	0.000	0.000
202	C	202	LEU	0	-0.032	-0.020	32.477	0.000	0.000	0.000	0.000	0.000	0.000
203	C	203	THR	0	-0.005	-0.014	32.610	0.010	0.010	0.000	0.000	0.000	0.000
204	C	204	LYS	1	0.960	0.991	32.864	-0.083	-0.083	0.000	0.000	0.000	0.000
205	C	205	ARG	1	0.848	0.890	32.425	-0.121	-0.121	0.000	0.000	0.000	0.000
206	C	206	ILE	0	-0.004	-0.014	27.564	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	207	GLN	0	-0.081	-0.050	29.055	-0.010	-0.010	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.091	-0.054	30.928	-0.015	-0.015	0.000	0.000	0.000	0.000
209	C	209	ALA	0	0.077	0.055	28.140	-0.009	-0.009	0.000	0.000	0.000	0.000
210	C	210	GLY	0	-0.064	-0.049	27.791	-0.006	-0.006	0.000	0.000	0.000	0.000
211	C	211	THR	0	-0.004	-0.015	28.512	-0.010	-0.010	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.769	-0.832	31.573	0.095	0.095	0.000	0.000	0.000	0.000
213	C	213	VAL	0	-0.042	-0.018	27.435	-0.007	-0.007	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.043	-0.030	29.860	-0.011	-0.011	0.000	0.000	0.000	0.000
215	C	215	GLU	-1	-0.961	-0.984	31.914	0.040	0.040	0.000	0.000	0.000	0.000
216	C	216	ALA	0	0.001	0.003	32.854	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	217	LYS	1	0.822	0.914	26.507	-0.011	-0.011	0.000	0.000	0.000	0.000
218	C	218	ALA	0	0.009	0.020	33.246	-0.009	-0.009	0.000	0.000	0.000	0.000
219	C	219	GLY	0	-0.009	-0.001	35.162	-0.006	-0.006	0.000	0.000	0.000	0.000
220	C	220	GLY	0	0.028	0.020	32.632	-0.008	-0.008	0.000	0.000	0.000	0.000
221	C	221	GLY	0	-0.069	-0.039	29.003	-0.007	-0.007	0.000	0.000	0.000	0.000
222	C	222	SER	0	0.055	0.023	25.843	0.006	0.006	0.000	0.000	0.000	0.000
223	C	223	ALA	0	0.021	0.010	24.171	-0.009	-0.009	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.010	0.000	21.864	0.002	0.002	0.000	0.000	0.000	0.000
225	C	225	LEU	0	0.048	0.021	20.295	0.008	0.008	0.000	0.000	0.000	0.000
226	C	226	SER	0	0.064	0.036	19.808	0.013	0.013	0.000	0.000	0.000	0.000
227	C	227	MET	0	0.017	0.019	17.001	0.032	0.032	0.000	0.000	0.000	0.000
228	C	228	GLY	0	0.047	0.017	16.178	0.033	0.033	0.000	0.000	0.000	0.000
229	C	229	GLN	0	0.013	0.001	15.025	-0.005	-0.005	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.017	-0.014	15.389	0.078	0.078	0.000	0.000	0.000	0.000
231	C	231	ALA	0	-0.002	-0.011	13.033	0.094	0.094	0.000	0.000	0.000	0.000
232	C	232	ALA	0	0.025	0.013	10.901	0.118	0.118	0.000	0.000	0.000	0.000
233	C	233	ARG	1	0.725	0.825	10.624	-0.482	-0.482	0.000	0.000	0.000	0.000
234	C	234	PHE	0	0.024	0.015	10.892	0.206	0.206	0.000	0.000	0.000	0.000
235	C	235	GLY	0	0.010	-0.005	7.848	0.324	0.324	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.010	-0.011	6.384	0.787	0.787	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.047	-0.045	7.741	0.669	0.669	0.000	0.000	0.000	0.000
238	C	238	LEU	0	0.006	0.004	5.622	0.151	0.239	-0.001	-0.018	-0.069	0.000
239	C	239	VAL	0	0.001	-0.013	2.225	-1.109	-0.331	3.860	-1.076	-3.562	0.003
240	C	240	ARG	1	0.847	0.908	4.148	-0.097	0.187	0.068	0.199	-0.551	-0.002
241	C	241	ALA	0	0.010	0.003	6.943	-0.218	-0.218	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.022	-0.017	2.277	-1.058	-1.922	5.270	-1.108	-3.298	-0.002
243	C	243	GLN	0	-0.052	-0.026	2.191	-7.344	-4.918	1.290	-1.264	-2.452	0.002
244	C	244	GLY	0	-0.044	-0.026	4.847	-0.894	-0.874	-0.001	-0.007	-0.013	0.000
245	C	245	GLU	-1	-0.840	-0.878	8.000	1.296	1.296	0.000	0.000	0.000	0.000
246	C	246	GLN	0	-0.055	-0.040	10.460	-0.113	-0.113	0.000	0.000	0.000	0.000
247	C	247	GLY	0	0.016	0.001	13.380	-0.008	-0.008	0.000	0.000	0.000	0.000
248	C	248	VAL	0	-0.025	0.001	10.367	-0.115	-0.115	0.000	0.000	0.000	0.000
249	C	249	VAL	0	-0.010	-0.015	13.347	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	250	GLU	-1	-0.790	-0.852	12.740	0.905	0.905	0.000	0.000	0.000	0.000
251	C	251	CYS	0	-0.070	-0.024	15.725	-0.018	-0.018	0.000	0.000	0.000	0.000
252	C	252	ALA	0	-0.020	0.000	15.393	0.036	0.036	0.000	0.000	0.000	0.000
253	C	253	TYR	0	-0.018	-0.005	17.440	-0.028	-0.028	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.050	0.022	15.947	0.008	0.008	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.772	-0.860	18.926	0.129	0.129	0.000	0.000	0.000	0.000
256	C	256	GLY	0	0.011	0.005	20.333	0.036	0.036	0.000	0.000	0.000	0.000
257	C	257	ASP	-1	-0.839	-0.933	22.320	0.221	0.221	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.040	-0.010	25.362	-0.020	-0.020	0.000	0.000	0.000	0.000
259	C	259	GLN	0	-0.052	-0.006	27.733	-0.023	-0.023	0.000	0.000	0.000	0.000
260	C	260	TYR	0	-0.012	-0.007	28.211	-0.014	-0.014	0.000	0.000	0.000	0.000
261	C	261	ALA	0	0.032	-0.002	27.940	-0.017	-0.017	0.000	0.000	0.000	0.000
262	C	262	ARG	1	0.791	0.847	26.275	-0.083	-0.083	0.000	0.000	0.000	0.000
263	C	263	PHE	0	-0.018	-0.008	20.944	0.012	0.012	0.000	0.000	0.000	0.000
264	C	264	PHE	0	0.049	0.001	22.564	-0.025	-0.025	0.000	0.000	0.000	0.000
265	C	265	SER	0	-0.008	-0.004	20.963	0.045	0.045	0.000	0.000	0.000	0.000
266	C	266	GLN	0	-0.008	-0.004	20.450	-0.048	-0.048	0.000	0.000	0.000	0.000
267	C	267	PRO	0	0.078	0.022	19.287	0.052	0.052	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.042	-0.020	15.181	-0.039	-0.039	0.000	0.000	0.000	0.000
269	C	269	LEU	0	0.014	0.020	14.303	0.069	0.069	0.000	0.000	0.000	0.000
270	C	270	LEU	0	-0.021	-0.011	9.717	-0.027	-0.027	0.000	0.000	0.000	0.000
271	C	271	GLY	0	0.053	0.022	9.405	-0.054	-0.054	0.000	0.000	0.000	0.000
272	C	272	LYS	1	0.936	0.967	6.028	-0.657	-0.657	0.000	0.000	0.000	0.000
273	C	273	ASN	0	-0.059	-0.027	6.148	-0.328	-0.328	0.000	0.000	0.000	0.000
274	C	274	GLY	0	0.046	0.028	7.995	-0.167	-0.167	0.000	0.000	0.000	0.000
275	C	275	VAL	0	-0.088	-0.050	9.366	0.073	0.073	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.906	-0.961	11.405	0.836	0.836	0.000	0.000	0.000	0.000
277	C	277	GLU	-1	-0.826	-0.911	13.770	0.417	0.417	0.000	0.000	0.000	0.000
278	C	278	ARG	1	0.804	0.896	16.758	-0.403	-0.403	0.000	0.000	0.000	0.000
279	C	279	LYS	1	0.847	0.919	18.919	-0.585	-0.585	0.000	0.000	0.000	0.000
280	C	280	SER	0	0.010	0.003	21.811	-0.023	-0.023	0.000	0.000	0.000	0.000
281	C	281	ILE	0	0.016	0.002	24.898	0.026	0.026	0.000	0.000	0.000	0.000
282	C	282	GLY	0	0.022	0.035	26.396	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	283	THR	0	-0.006	-0.018	28.988	-0.010	-0.010	0.000	0.000	0.000	0.000
284	C	284	LEU	0	0.007	0.025	29.928	0.008	0.008	0.000	0.000	0.000	0.000
285	C	285	SER	0	-0.014	-0.039	33.664	-0.014	-0.014	0.000	0.000	0.000	0.000
286	C	286	ALA	0	0.027	-0.011	36.718	0.000	0.000	0.000	0.000	0.000	0.000
287	C	287	PHE	0	0.039	0.035	35.276	-0.002	-0.002	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.735	-0.813	32.574	0.201	0.201	0.000	0.000	0.000	0.000
289	C	289	GLN	0	-0.043	-0.030	34.302	0.012	0.012	0.000	0.000	0.000	0.000
290	C	290	ASN	0	-0.046	-0.028	35.913	-0.006	-0.006	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.028	0.019	34.299	-0.005	-0.005	0.000	0.000	0.000	0.000
292	C	292	LEU	0	-0.033	-0.024	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	293	GLU	-1	-0.844	-0.919	33.423	0.118	0.118	0.000	0.000	0.000	0.000
294	C	294	GLY	0	-0.033	-0.015	36.442	-0.007	-0.007	0.000	0.000	0.000	0.000
295	C	295	MET	0	-0.096	0.008	28.837	-0.009	-0.009	0.000	0.000	0.000	0.000
296	C	296	LEU	0	0.037	0.006	31.311	-0.001	-0.001	0.000	0.000	0.000	0.000
297	C	297	ASP	-1	-0.825	-0.915	33.174	0.087	0.087	0.000	0.000	0.000	0.000
298	C	298	THR	0	-0.060	-0.028	32.571	-0.009	-0.009	0.000	0.000	0.000	0.000
299	C	299	LEU	0	0.055	0.032	26.594	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	300	LYS	1	0.907	0.946	29.783	-0.109	-0.109	0.000	0.000	0.000	0.000
301	C	301	LYS	1	0.873	0.932	31.694	-0.080	-0.080	0.000	0.000	0.000	0.000
302	C	302	ASP	-1	-0.842	-0.905	28.217	0.091	0.091	0.000	0.000	0.000	0.000
303	C	303	ILE	0	-0.023	-0.010	26.187	-0.007	-0.007	0.000	0.000	0.000	0.000
304	C	304	ALA	0	-0.008	0.006	28.301	-0.010	-0.010	0.000	0.000	0.000	0.000
305	C	305	LEU	0	0.048	0.032	30.309	-0.011	-0.011	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.003	-0.021	26.730	-0.014	-0.014	0.000	0.000	0.000	0.000
307	C	307	GLU	-1	-0.773	-0.866	26.772	0.067	0.067	0.000	0.000	0.000	0.000
308	C	308	GLU	-1	-0.917	-0.957	28.541	0.010	0.010	0.000	0.000	0.000	0.000
309	C	309	PHE	0	-0.018	-0.016	26.909	-0.015	-0.015	0.000	0.000	0.000	0.000
310	C	310	VAL	0	-0.074	-0.041	24.855	-0.020	-0.020	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.067	-0.048	28.110	-0.025	-0.025	0.000	0.000	0.000	0.000
312	C	312	LYS	1	0.851	0.974	29.868	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)