FMO DATABASE

FMODB ID: QNYNY

Calculation Name: 4PMH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PMH

Chain ID: A

ChEMBL ID:

UniProt ID: E7CIP7

Base Structure: X-ray

Registration Date: 2023-09-26

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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5769787.719235
FMO2-HF: Nuclear repulsion	5633086.720172
FMO2-HF: Total energy	-136700.999063
FMO2-MP2: Total energy	-137103.50927

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:1:ASP)

Summations of interaction energy for fragment #1(A:1:ASP)

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.
-48.546	-46.629	10.093	-5.876	-6.135	0.04

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.917 / q_NPA : -0.938

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	3	THR	0	-0.007	0.004	2.840	-9.056	-5.655	0.050	-1.627	-1.824	0.003
4	A	4	ALA	0	-0.010	0.025	4.646	0.309	0.308	-0.001	-0.005	0.008	0.000
5	A	5	PRO	0	-0.010	-0.016	7.950	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.076	0.047	5.085	-1.167	-1.167	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.008	-0.017	4.634	-3.706	-3.572	-0.001	-0.004	-0.129	0.000
8	A	8	ALA	0	0.039	0.017	7.211	-0.952	-0.952	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.003	-0.005	8.055	-2.360	-2.360	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.757	0.848	2.682	-45.145	-44.360	0.140	-0.229	-0.696	0.001
11	A	11	PRO	0	-0.003	0.029	5.716	3.329	3.329	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.021	-0.014	4.334	-0.539	-0.431	-0.001	-0.031	-0.076	0.000
13	A	13	LEU	0	-0.017	0.001	8.226	-1.482	-1.482	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.032	-0.035	10.522	1.024	1.024	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.046	0.009	12.472	-0.642	-0.642	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.003	0.003	14.297	-0.958	-0.958	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.711	-0.810	14.153	18.679	18.679	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.045	-0.016	14.251	-0.680	-0.680	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.000	0.001	16.064	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.021	-0.003	19.392	-0.769	-0.769	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.018	-0.010	17.274	-0.453	-0.453	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.044	0.008	18.512	0.591	0.591	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.074	0.029	21.041	-0.237	-0.237	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.008	23.552	-0.377	-0.377	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.021	0.009	23.224	-0.318	-0.318	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.035	0.001	18.955	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.030	0.008	24.627	-0.340	-0.340	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.080	-0.038	27.216	-0.618	-0.618	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.007	29.728	-0.305	-0.305	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.041	-0.014	29.724	-0.179	-0.179	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.033	0.003	31.821	0.230	0.230	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.028	-0.011	30.404	-0.287	-0.287	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.005	0.017	33.699	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.037	0.017	34.823	0.164	0.164	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.003	0.006	32.754	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.026	0.001	36.377	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.020	0.017	38.592	-0.118	-0.118	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.029	-0.008	41.130	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.927	0.956	44.285	-6.859	-6.859	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.008	0.009	45.579	0.174	0.174	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.827	-0.881	47.805	6.289	6.289	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.026	0.008	48.086	-0.107	-0.107	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.002	-0.009	47.572	0.191	0.191	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.004	0.010	45.580	-0.135	-0.135	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.007	-0.006	47.671	0.114	0.114	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.087	-0.052	50.257	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.039	0.020	52.647	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.029	0.001	49.898	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.044	0.006	50.638	0.090	0.090	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.045	0.037	48.045	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.016	-0.012	41.791	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.005	0.002	44.732	0.109	0.109	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.015	46.648	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.010	0.004	46.878	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.017	-0.015	43.384	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.020	-0.013	46.415	0.102	0.102	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.010	0.005	49.464	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.011	-0.003	47.158	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.048	-0.023	44.700	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.012	-0.021	48.723	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.048	-0.007	52.140	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.001	0.019	50.902	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.008	-0.005	51.155	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.001	-0.022	47.885	0.081	0.081	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.041	-0.013	46.851	0.105	0.105	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.843	0.909	39.132	-7.753	-7.753	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.879	0.946	45.096	-6.277	-6.277	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.065	-0.043	41.379	0.183	0.183	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.015	0.004	43.458	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.934	0.986	42.864	-6.497	-6.497	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.003	-0.005	40.504	-0.173	-0.173	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	0.005	42.743	0.213	0.213	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.052	0.035	42.005	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.026	0.011	41.787	-0.205	-0.205	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.043	-0.022	40.208	0.193	0.193	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.060	-0.048	41.422	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.015	-0.006	41.474	0.234	0.234	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.826	-0.919	42.018	6.658	6.658	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.019	0.017	40.072	0.194	0.194	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.025	-0.012	39.701	-0.174	-0.174	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.016	0.000	39.831	0.126	0.126	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.018	0.008	39.524	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.060	0.020	40.943	0.157	0.157	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.022	-0.020	42.157	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.051	0.023	43.343	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.938	0.960	43.771	-6.527	-6.527	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.010	0.030	45.609	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.010	0.011	41.886	0.156	0.156	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.028	0.019	41.405	-0.125	-0.125	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.004	-0.011	38.575	0.200	0.200	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.018	-0.002	38.954	-0.210	-0.210	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.021	-0.053	38.110	0.215	0.215	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.073	0.052	38.133	-0.226	-0.226	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.066	-0.043	39.639	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.016	-0.001	40.171	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.007	-0.001	38.036	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.022	-0.016	34.116	0.319	0.319	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.053	0.033	31.413	-0.196	-0.196	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.065	-0.017	33.171	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.857	-0.921	34.672	8.094	8.094	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.030	-0.016	37.379	-0.327	-0.327	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.012	0.007	34.973	0.240	0.240	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.001	0.007	37.040	-0.254	-0.254	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.058	-0.066	36.446	0.209	0.209	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.030	0.013	37.262	-0.281	-0.281	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.006	0.031	36.919	0.342	0.342	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.006	-0.005	36.965	-0.329	-0.329	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.062	0.041	35.253	0.162	0.162	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.013	0.024	34.505	-0.279	-0.279	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.002	-0.023	34.094	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.037	-0.027	38.607	-0.232	-0.232	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.044	0.019	41.252	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.066	0.025	44.583	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.009	-0.006	46.353	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.019	0.021	45.216	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.027	-0.007	42.155	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.938	0.963	45.374	-5.994	-5.994	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.057	-0.026	48.875	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.024	0.001	42.257	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.028	0.007	43.364	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.033	0.014	46.817	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.050	-0.024	49.973	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.068	-0.031	45.703	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.049	-0.022	44.842	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.028	0.020	51.043	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.010	-0.018	53.397	0.064	0.064	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.043	-0.019	54.900	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.817	-0.897	50.878	5.948	5.948	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.011	-0.007	48.656	0.055	0.055	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.003	-0.005	45.367	0.086	0.086	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.013	0.015	46.844	0.086	0.086	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.004	-0.002	47.619	0.061	0.061	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.015	0.014	40.608	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.111	0.073	44.539	0.070	0.070	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.019	0.007	46.217	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.055	-0.018	44.036	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.051	-0.004	35.588	0.023	0.023	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.010	-0.012	44.233	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.081	-0.054	47.572	-0.130	-0.130	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.849	0.939	40.848	-7.302	-7.302	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.022	-0.004	45.851	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.014	0.013	44.958	0.127	0.127	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.065	-0.041	40.148	0.108	0.108	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.012	-0.001	39.377	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.036	0.014	37.280	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.067	0.006	30.967	-0.177	-0.177	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.013	0.021	34.384	0.023	0.023	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.029	-0.008	34.428	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.018	-0.006	34.347	0.150	0.150	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.035	-0.004	35.247	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.044	0.009	35.099	-0.261	-0.261	0.000	0.000	0.000	0.000
152	A	153	TRP	0	-0.004	-0.023	35.117	0.179	0.179	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.012	-0.010	35.125	-0.263	-0.263	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.861	0.907	36.155	-7.567	-7.567	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.019	0.025	38.742	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.037	0.002	37.256	0.206	0.206	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.009	0.002	36.817	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.005	0.018	36.737	-0.111	-0.111	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.037	-0.017	35.213	0.107	0.107	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.001	0.006	33.473	-0.245	-0.245	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.002	-0.018	33.389	0.282	0.282	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.030	-0.022	33.636	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.016	0.000	33.843	-0.272	-0.272	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.019	-0.008	32.749	0.449	0.449	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.034	-0.010	32.419	-0.304	-0.304	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.863	-0.915	31.897	9.405	9.405	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.021	0.001	32.322	-0.380	-0.380	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.005	-0.007	32.328	0.258	0.258	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.041	-0.011	33.940	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.798	0.868	31.079	-9.491	-9.491	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.073	-0.046	32.783	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.007	-0.014	34.077	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.018	-0.003	29.938	0.177	0.177	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.857	-0.913	29.203	9.668	9.668	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.029	-0.007	31.415	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.017	0.023	29.482	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.036	-0.030	30.524	-0.405	-0.405	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.009	0.034	30.455	0.222	0.222	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.019	0.002	30.316	-0.323	-0.323	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.001	-0.006	29.864	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.048	0.016	30.438	0.220	0.220	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.012	0.006	30.324	-0.228	-0.228	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.036	0.004	31.837	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.004	0.004	34.187	-0.214	-0.214	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.686	-0.819	32.978	9.231	9.231	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.069	-0.038	32.844	-0.352	-0.352	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.031	0.006	31.687	-0.177	-0.177	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.004	-0.008	30.934	0.090	0.090	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.020	-0.003	28.857	-0.317	-0.317	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.040	0.035	28.997	0.525	0.525	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.009	-0.010	29.168	-0.110	-0.110	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.025	0.014	29.204	-0.347	-0.347	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.929	0.956	28.305	-9.534	-9.534	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.015	-0.008	26.968	-0.404	-0.404	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.003	-0.014	27.116	0.464	0.464	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.111	0.039	27.749	-0.417	-0.417	0.000	0.000	0.000	0.000
197	A	198	HIS	1	0.782	0.882	26.394	-10.368	-10.368	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.087	0.061	25.326	0.438	0.438	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.840	-0.934	25.639	10.264	10.264	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.035	-0.023	25.774	-0.383	-0.383	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.013	-0.004	24.524	-0.406	-0.406	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.036	0.021	25.993	0.128	0.128	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.008	0.000	25.004	-0.371	-0.371	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.015	0.004	26.567	0.307	0.307	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.010	-0.019	28.939	0.010	0.010	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.059	-0.027	31.552	-0.229	-0.229	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.003	-0.010	32.321	0.116	0.116	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.057	-0.019	34.065	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.033	-0.001	31.990	0.185	0.185	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.006	0.003	30.803	0.317	0.317	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.815	-0.913	30.431	8.956	8.956	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.796	0.885	28.660	-8.988	-8.988	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.021	-0.018	27.743	-0.244	-0.244	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.062	-0.062	25.067	0.220	0.220	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.011	0.006	24.408	-0.471	-0.471	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.057	0.010	24.740	0.416	0.416	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.000	-0.007	25.018	-0.566	-0.566	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.012	-0.006	24.778	-0.496	-0.496	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.067	-0.041	23.686	0.705	0.705	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.006	-0.001	22.530	-0.594	-0.594	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.789	-0.855	22.370	11.968	11.968	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.045	0.011	23.002	-0.572	-0.572	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.801	-0.895	21.633	12.163	12.163	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.002	0.004	20.922	0.685	0.685	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.727	-0.831	21.027	12.517	12.517	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.009	0.009	19.409	-0.427	-0.427	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.006	0.004	20.600	-0.372	-0.372	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.014	0.009	21.412	0.523	0.523	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.051	0.022	23.888	-0.456	-0.456	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.081	0.047	24.349	0.522	0.522	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.046	-0.022	26.448	-0.196	-0.196	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.072	-0.046	24.768	0.262	0.262	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.040	-0.019	23.493	-0.393	-0.393	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.007	0.011	22.065	0.659	0.659	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.008	-0.013	19.938	-0.522	-0.522	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.834	-0.906	20.042	13.416	13.416	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.014	-0.008	20.357	-0.598	-0.598	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.090	-0.019	20.370	-0.824	-0.824	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.000	-0.009	19.383	0.846	0.846	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.009	-0.005	17.425	-0.686	-0.686	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.043	-0.055	18.154	1.021	1.021	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.001	-0.015	16.803	-0.642	-0.642	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.852	0.913	19.967	-11.258	-11.258	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.023	-0.018	22.353	0.228	0.228	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.784	-0.862	24.035	10.467	10.467	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.711	0.867	26.265	-11.279	-11.279	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.820	0.901	22.019	-12.872	-12.872	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.029	0.017	22.558	0.340	0.340	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.850	-0.908	22.167	13.000	13.000	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.022	-0.021	18.955	1.014	1.014	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.043	0.045	18.204	-0.388	-0.388	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.003	-0.002	16.345	0.948	0.948	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.021	0.007	15.741	-0.746	-0.746	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.027	-0.022	15.229	-0.886	-0.886	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.001	-0.009	18.085	0.410	0.410	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.002	0.005	18.651	-0.635	-0.635	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.817	-0.899	21.664	10.993	10.993	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.036	-0.015	22.477	-0.204	-0.204	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.790	-0.900	24.485	10.146	10.146	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.008	0.020	24.834	0.289	0.289	0.000	0.000	0.000	0.000
261	A	262	HIS	1	0.840	0.927	25.692	-9.723	-9.723	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.841	0.946	25.878	-10.490	-10.490	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.014	0.015	22.436	0.298	0.298	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.041	-0.016	21.951	0.451	0.451	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.048	0.044	21.336	-0.561	-0.561	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.050	-0.044	18.934	-0.135	-0.135	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.005	-0.003	16.918	0.723	0.723	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.005	0.006	15.350	-0.707	-0.707	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.006	0.002	15.622	1.265	1.265	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.897	0.940	16.058	-17.784	-17.784	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.005	0.004	16.068	-1.184	-1.184	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.013	-0.001	15.234	1.346	1.346	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.023	-0.009	12.421	-1.061	-1.061	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.008	-0.032	13.902	1.091	1.091	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.034	0.017	16.286	-0.347	-0.347	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.796	-0.851	18.913	12.920	12.920	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.015	-0.013	19.329	0.779	0.779	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.016	0.013	19.190	0.589	0.589	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.026	-0.004	16.394	0.581	0.581	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.023	0.030	14.801	1.550	1.550	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.105	-0.045	14.855	0.934	0.934	0.000	0.000	0.000	0.000
282	A	283	SER	0	-0.013	-0.017	16.881	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.829	0.914	10.182	-24.310	-24.310	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.846	0.931	13.077	-14.853	-14.853	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.018	0.021	14.361	-1.169	-1.169	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.046	-0.031	12.334	2.059	2.059	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.024	0.009	8.607	-1.189	-1.189	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.007	-0.017	12.750	-1.120	-1.120	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.805	0.872	14.863	-12.535	-12.535	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.017	0.018	17.404	-0.312	-0.312	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.007	0.006	19.958	-0.261	-0.261	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.727	-0.821	23.052	12.390	12.390	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.031	-0.057	25.403	-0.383	-0.383	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.016	-0.002	28.675	-0.088	-0.088	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.061	-0.015	27.584	-0.222	-0.222	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.021	-0.012	29.604	0.047	0.047	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.022	0.005	29.062	0.005	0.005	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.040	0.018	25.402	-0.153	-0.153	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.018	-0.019	27.032	0.044	0.044	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.046	-0.013	30.158	-0.194	-0.194	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.040	-0.031	23.285	-0.118	-0.118	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.027	0.012	28.256	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.024	0.012	25.429	0.025	0.025	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.016	0.025	26.543	-0.308	-0.308	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.100	-0.066	28.283	-0.393	-0.393	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.003	-0.002	27.309	-0.151	-0.151	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.005	0.013	25.594	0.210	0.210	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.046	-0.037	20.318	0.561	0.561	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.006	0.010	20.359	0.128	0.128	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.028	0.021	18.298	0.469	0.469	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.016	-0.007	14.341	-0.440	-0.440	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.013	0.007	13.486	1.046	1.046	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.011	0.003	11.004	-0.885	-0.885	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.894	0.942	11.232	-15.313	-15.313	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.844	-0.903	11.663	17.169	17.169	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.004	-0.011	11.647	-2.050	-2.050	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.005	0.002	10.821	2.521	2.521	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.006	-0.002	7.771	-1.771	-1.771	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.777	-0.868	9.895	22.742	22.742	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.004	0.003	10.046	1.426	1.426	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.023	-0.026	11.081	-1.014	-1.014	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.025	-0.011	7.531	-1.386	-1.386	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.025	0.019	9.658	3.931	3.931	0.000	0.000	0.000	0.000
324	A	325	THR	0	0.036	0.004	3.902	-2.219	-2.060	0.001	-0.030	-0.131	0.000
325	A	326	SER	0	-0.008	-0.003	4.445	5.224	5.343	-0.001	-0.007	-0.111	0.000
326	A	327	GLY	0	-0.004	-0.004	6.459	-0.251	-0.251	0.000	0.000	0.000	0.000
327	A	328	PRO	0	-0.008	0.011	6.590	-2.752	-2.752	0.000	0.000	0.000	0.000
328	A	329	TRP	0	0.015	0.008	8.605	-2.519	-2.519	0.000	0.000	0.000	0.000
329	A	330	THR	0	0.007	0.000	12.055	-0.146	-0.146	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.040	-0.024	15.300	0.013	0.013	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.011	0.021	18.714	-0.099	-0.099	0.000	0.000	0.000	0.000
332	A	333	THR	0	0.023	0.000	20.885	-0.198	-0.198	0.000	0.000	0.000	0.000
333	A	334	SER	0	-0.051	-0.032	24.128	-0.250	-0.250	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.011	-0.010	23.833	-0.403	-0.403	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.751	0.831	20.794	-12.955	-12.955	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.006	0.001	18.690	0.248	0.248	0.000	0.000	0.000	0.000
337	A	338	TYR	0	0.000	0.005	11.113	0.178	0.178	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.016	-0.007	15.177	0.570	0.570	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.079	0.040	11.812	-0.535	-0.535	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.038	-0.021	12.885	0.534	0.534	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.021	-0.034	9.120	-1.156	-1.156	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.021	0.029	11.429	0.625	0.625	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.012	-0.021	12.657	0.023	0.023	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.021	-0.006	14.566	-0.349	-0.349	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.732	0.829	10.717	-21.425	-21.425	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.830	-0.915	18.260	12.821	12.821	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.035	-0.020	14.928	0.102	0.102	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.031	-0.029	18.324	0.279	0.279	0.000	0.000	0.000	0.000
349	A	350	ASN	0	0.064	0.054	20.002	-0.676	-0.676	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.761	-0.887	20.492	12.578	12.578	0.000	0.000	0.000	0.000
351	A	352	ASN	0	-0.088	-0.048	22.039	-0.492	-0.492	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.020	-0.003	16.366	0.054	0.054	0.000	0.000	0.000	0.000
353	A	354	ASN	0	0.042	0.025	15.242	-0.442	-0.442	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.817	0.900	16.059	-12.704	-12.704	0.000	0.000	0.000	0.000
355	A	356	PHE	0	-0.027	-0.004	12.579	-0.449	-0.449	0.000	0.000	0.000	0.000
356	A	357	TRP	0	0.015	0.001	10.530	1.355	1.355	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.753	-0.829	6.432	35.566	35.566	0.000	0.000	0.000	0.000
358	A	359	TYR	0	0.014	-0.008	9.351	0.143	0.143	0.000	0.000	0.000	0.000
359	A	360	ASN	0	-0.032	-0.019	8.308	0.072	0.072	0.000	0.000	0.000	0.000
360	A	361	ASN	0	0.005	-0.003	7.337	-4.405	-4.405	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.006	-0.007	6.958	2.610	2.610	0.000	0.000	0.000	0.000
362	A	363	GLY	0	0.071	0.028	8.248	-1.517	-1.517	0.000	0.000	0.000	0.000
363	A	364	ASN	0	-0.038	-0.034	7.510	4.327	4.327	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.013	0.013	7.353	2.355	2.355	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.041	-0.003	1.942	-13.905	-16.693	9.906	-3.943	-3.176	0.036

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ASP)