FMO DATABASE

FMODB ID: RY9Y8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5769031.560166
FMO2-HF: Nuclear repulsion	5632331.374049
FMO2-HF: Total energy	-136700.186117
FMO2-MP2: Total energy	-137102.728948

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.
-46.425	-44.418	9.995	-5.878	-6.123	0.041

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 : -0.914 / q_NPA : -0.935

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	0.004	0.009	2.910	-9.580	-6.190	0.036	-1.629	-1.797	0.004
4	A	4	ALA	0	-0.016	0.023	4.682	0.356	0.355	-0.001	-0.006	0.008	0.000
5	A	5	PRO	0	-0.020	-0.025	8.015	-0.078	-0.078	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.076	0.049	5.120	-1.242	-1.242	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.005	-0.018	4.648	-3.285	-3.145	-0.001	-0.004	-0.134	0.000
8	A	8	ALA	0	0.042	0.017	7.270	-0.905	-0.905	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.004	-0.008	8.318	-1.846	-1.846	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.743	0.837	2.802	-45.770	-44.985	0.110	-0.230	-0.665	0.001
11	A	11	PRO	0	0.001	0.030	5.765	3.277	3.277	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.029	-0.009	4.623	-0.431	-0.333	-0.001	-0.026	-0.071	0.000
13	A	13	LEU	0	-0.002	0.004	8.310	-1.410	-1.410	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.031	-0.006	10.574	0.997	0.997	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.068	0.019	12.523	-0.623	-0.623	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.040	0.007	14.324	-0.969	-0.969	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.695	-0.839	14.155	18.576	18.576	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.055	-0.038	14.157	-0.639	-0.639	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.005	-0.008	16.064	-0.470	-0.470	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.031	-0.008	19.393	-0.635	-0.635	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.004	-0.009	17.249	-0.415	-0.415	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.041	0.012	18.512	0.549	0.549	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.086	0.033	21.041	-0.265	-0.265	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.005	-0.002	23.552	-0.345	-0.345	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.007	22.185	-0.488	-0.488	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.012	-0.007	19.068	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	0.001	24.736	-0.340	-0.340	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.075	-0.029	27.193	-0.680	-0.680	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.005	29.836	-0.307	-0.307	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.045	-0.015	29.931	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.041	0.014	31.821	0.250	0.250	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.031	-0.019	30.390	-0.287	-0.287	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.003	0.015	33.699	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.034	0.014	34.799	0.150	0.150	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.002	0.011	33.027	-0.217	-0.217	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.019	-0.002	36.350	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.009	0.013	38.545	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.049	-0.035	41.117	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.955	0.983	44.259	-6.810	-6.810	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.017	0.002	45.579	0.174	0.174	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.870	-0.912	47.805	6.298	6.298	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.013	0.001	48.113	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.001	-0.010	47.572	0.193	0.193	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.004	0.009	45.603	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.005	-0.007	47.671	0.114	0.114	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.083	-0.052	50.257	-0.159	-0.159	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.047	0.026	52.647	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.041	-0.005	49.880	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.053	0.011	50.638	0.104	0.104	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.058	0.044	48.131	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.034	0.005	41.797	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.017	0.014	44.806	0.113	0.113	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.017	0.012	46.720	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.016	0.005	46.880	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.018	-0.009	43.484	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.011	-0.004	46.481	0.076	0.076	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.020	-0.001	49.558	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.014	0.003	47.217	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.048	-0.022	44.883	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.004	-0.017	48.823	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.043	-0.006	52.252	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.002	0.019	51.005	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.003	-0.008	51.254	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.001	-0.017	47.995	0.080	0.080	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.031	-0.014	46.927	0.115	0.115	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.822	0.898	39.130	-7.763	-7.763	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.931	0.979	45.101	-6.300	-6.300	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.044	-0.030	41.337	0.166	0.166	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.023	0.007	43.453	-0.171	-0.171	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.941	0.988	42.864	-6.504	-6.504	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.003	-0.007	40.451	-0.172	-0.172	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.003	0.007	42.743	0.214	0.214	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.042	0.036	41.999	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.020	0.008	41.787	-0.206	-0.206	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.038	-0.018	40.503	0.259	0.259	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.067	-0.057	41.420	-0.248	-0.248	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.015	-0.009	41.474	0.225	0.225	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.852	-0.937	42.035	6.645	6.645	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.010	0.014	40.238	0.195	0.195	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.021	-0.010	39.740	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.014	0.022	39.918	0.130	0.130	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.020	0.006	39.571	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.053	0.020	41.038	0.159	0.159	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.016	-0.010	42.450	0.036	0.036	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.028	0.016	43.441	-0.211	-0.211	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.947	0.964	43.874	-6.505	-6.505	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.002	0.024	45.715	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.016	0.008	41.964	0.152	0.152	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.031	0.017	41.453	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.006	-0.007	38.647	0.197	0.197	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.015	0.001	38.953	-0.209	-0.209	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.027	-0.056	38.110	0.208	0.208	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.073	0.052	38.133	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.064	-0.044	39.639	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.012	0.001	40.168	-0.134	-0.134	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.025	-0.005	38.713	0.095	0.095	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.013	0.009	34.276	0.308	0.308	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.065	0.041	31.386	-0.199	-0.199	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.073	-0.035	32.996	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.877	-0.927	34.672	8.026	8.026	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.037	-0.025	37.378	-0.333	-0.333	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.005	0.012	35.117	0.247	0.247	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.002	0.006	37.037	-0.256	-0.256	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.053	-0.040	36.486	0.207	0.207	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.026	0.007	37.287	-0.280	-0.280	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.011	0.038	36.980	0.349	0.349	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.000	-0.003	37.028	-0.329	-0.329	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.059	0.041	35.300	0.160	0.160	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.022	0.022	34.640	-0.279	-0.279	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.019	-0.043	34.095	-0.206	-0.206	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.013	38.656	-0.235	-0.235	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.042	0.018	41.306	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.057	0.019	44.594	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.006	-0.005	46.413	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.014	0.013	45.286	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.025	-0.031	42.261	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.939	0.964	45.439	-5.965	-5.965	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.048	-0.016	48.942	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.030	-0.003	42.403	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.034	0.009	43.484	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.029	0.011	46.889	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.083	-0.037	50.046	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.026	-0.014	45.782	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.054	-0.024	45.029	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.031	0.024	51.126	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.003	-0.037	53.483	0.061	0.061	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.048	-0.019	54.987	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.856	-0.918	51.212	5.893	5.893	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.001	-0.004	48.689	0.059	0.059	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.004	-0.004	45.404	0.087	0.087	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.024	0.032	46.930	0.095	0.095	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.003	-0.004	47.825	0.061	0.061	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.014	0.012	40.672	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.101	0.067	44.619	0.057	0.057	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.021	-0.001	46.297	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.066	-0.015	44.093	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.081	-0.034	35.662	0.035	0.035	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.011	-0.019	44.306	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.066	-0.047	47.643	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.866	0.968	41.283	-7.357	-7.357	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.034	0.003	45.891	-0.109	-0.109	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.003	0.009	45.012	0.130	0.130	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.062	-0.040	40.187	0.109	0.109	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.007	0.003	39.356	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.025	0.008	37.343	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.073	0.004	31.055	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.006	0.008	34.449	0.130	0.130	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.032	-0.005	34.509	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.008	0.002	34.392	0.139	0.139	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.039	-0.001	35.327	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.036	0.006	35.122	-0.264	-0.264	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.031	-0.009	35.204	0.198	0.198	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.019	-0.013	35.230	-0.267	-0.267	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.904	0.942	36.250	-7.543	-7.543	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.017	0.022	38.810	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.041	0.008	37.360	0.206	0.206	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.002	0.006	36.937	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.011	0.026	36.678	-0.118	-0.118	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.044	-0.020	35.214	0.119	0.119	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.001	0.007	33.399	-0.248	-0.248	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.003	-0.016	33.389	0.282	0.282	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.021	-0.021	33.638	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.021	-0.003	33.838	-0.274	-0.274	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.015	-0.006	32.748	0.452	0.452	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.020	-0.002	32.418	-0.307	-0.307	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.879	-0.942	31.897	9.458	9.458	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.014	-0.005	32.368	-0.376	-0.376	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.005	-0.004	32.389	0.262	0.262	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.030	-0.007	33.977	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.853	0.910	31.411	-9.309	-9.309	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.081	-0.055	32.823	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.030	0.022	34.105	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.004	-0.014	29.968	0.153	0.153	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.892	-0.942	29.233	9.932	9.932	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.066	-0.025	31.447	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.072	0.067	29.671	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.028	-0.030	30.584	-0.409	-0.409	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.008	0.039	30.502	0.226	0.226	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.021	0.000	30.425	-0.320	-0.320	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.011	-0.012	29.795	-0.303	-0.303	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.044	-0.001	30.522	0.197	0.197	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.033	-0.011	30.283	-0.280	-0.280	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.062	-0.016	31.930	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.010	0.011	34.242	-0.229	-0.229	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.697	-0.840	33.089	9.230	9.230	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.063	-0.028	32.946	-0.349	-0.349	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.032	0.007	31.704	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.004	-0.017	30.966	0.100	0.100	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.022	0.000	28.789	-0.320	-0.320	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.045	0.045	28.997	0.518	0.518	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.001	-0.007	29.163	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.029	0.019	29.208	-0.347	-0.347	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.920	0.947	28.305	-9.532	-9.532	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.017	-0.008	26.833	-0.406	-0.406	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.010	-0.006	27.116	0.456	0.456	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.113	0.041	27.754	-0.419	-0.419	0.000	0.000	0.000	0.000
197	A	198	HIS	1	0.762	0.867	26.441	-10.427	-10.427	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.094	0.051	25.381	0.417	0.417	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.851	-0.933	25.706	10.366	10.366	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.033	-0.021	25.815	-0.384	-0.384	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.016	-0.007	24.591	-0.427	-0.427	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.026	0.017	26.075	0.275	0.275	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.015	-0.003	25.101	-0.368	-0.368	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.005	0.018	26.661	0.331	0.331	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.025	-0.007	29.029	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.040	-0.025	31.641	-0.243	-0.243	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.020	-0.002	32.411	0.108	0.108	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.069	-0.028	34.101	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.041	0.006	32.082	0.173	0.173	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.013	0.001	30.903	0.316	0.316	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.830	-0.922	30.534	9.086	9.086	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.789	0.886	28.766	-8.995	-8.995	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.017	-0.013	27.761	-0.252	-0.252	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.087	-0.101	25.082	0.248	0.248	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.002	0.004	24.380	-0.427	-0.427	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.060	0.002	24.740	0.419	0.419	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.001	-0.007	25.035	-0.453	-0.453	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.006	-0.010	24.787	-0.504	-0.504	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.081	-0.060	23.389	0.735	0.735	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.006	-0.001	22.518	-0.600	-0.600	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.830	-0.879	22.370	12.030	12.030	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.038	0.001	23.003	-0.571	-0.571	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.814	-0.900	21.666	12.239	12.239	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.001	-0.003	20.966	0.650	0.650	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.728	-0.840	21.080	12.445	12.445	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.011	0.009	19.470	-0.413	-0.413	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.001	0.003	20.664	-0.375	-0.375	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.029	0.002	21.492	0.525	0.525	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.050	0.021	23.968	-0.451	-0.451	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.088	0.057	24.436	0.530	0.530	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.029	-0.013	26.538	-0.196	-0.196	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.088	-0.063	24.871	0.264	0.264	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.035	-0.017	23.537	-0.391	-0.391	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.006	0.010	22.170	0.648	0.648	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.015	-0.010	19.917	-0.509	-0.509	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.843	-0.877	20.042	13.218	13.218	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.018	-0.015	20.337	-0.549	-0.549	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.085	-0.020	20.366	-0.821	-0.821	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.007	-0.009	19.385	0.853	0.853	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.012	-0.006	17.425	-0.684	-0.684	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.038	-0.060	18.154	1.050	1.050	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.008	-0.011	16.851	-0.654	-0.654	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.908	0.954	19.967	-11.207	-11.207	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.020	-0.022	22.347	0.236	0.236	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.815	-0.890	24.010	10.454	10.454	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.731	0.882	26.262	-11.243	-11.243	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.861	0.935	21.485	-13.177	-13.177	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.002	0.005	22.558	0.354	0.354	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.874	-0.929	22.116	13.186	13.186	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.027	-0.031	18.944	1.014	1.014	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.009	0.019	18.254	-0.448	-0.448	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.006	-0.005	16.307	0.920	0.920	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.017	0.010	15.828	-0.752	-0.752	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.031	-0.021	15.206	-0.874	-0.874	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.005	-0.009	18.154	0.427	0.427	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.004	0.003	18.819	-0.636	-0.636	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.812	-0.893	21.746	11.016	11.016	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.029	-0.010	22.513	-0.189	-0.189	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.810	-0.910	24.572	10.089	10.089	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.016	0.022	24.912	0.278	0.278	0.000	0.000	0.000	0.000
261	A	262	HIS	1	0.828	0.910	25.773	-9.692	-9.692	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.837	0.942	25.954	-10.558	-10.558	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.025	0.021	22.297	0.284	0.284	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.023	-0.005	22.049	0.691	0.691	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.042	0.050	21.436	-0.566	-0.566	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.037	-0.042	19.035	-0.138	-0.138	0.000	0.000	0.000	0.000
267	A	268	PHE	0	0.000	-0.003	16.880	0.714	0.714	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.009	0.009	15.434	-0.707	-0.707	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.004	-0.001	15.624	0.866	0.866	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.929	0.972	16.030	-17.620	-17.620	0.000	0.000	0.000	0.000
271	A	272	SER	0	0.005	0.011	16.038	-1.198	-1.198	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.007	0.003	15.250	1.335	1.335	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.020	-0.007	12.317	-1.076	-1.076	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.004	-0.023	13.902	1.083	1.083	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.029	0.009	16.286	-0.345	-0.345	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.793	-0.837	18.913	12.910	12.910	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.013	-0.016	19.283	0.752	0.752	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.010	0.010	19.143	0.600	0.600	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.027	0.000	16.269	0.530	0.530	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.017	0.022	14.757	1.570	1.570	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.113	-0.047	14.814	0.890	0.890	0.000	0.000	0.000	0.000
282	A	283	SER	0	-0.015	-0.008	16.863	0.266	0.266	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.865	0.942	10.587	-24.211	-24.211	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.893	0.970	13.092	-14.326	-14.326	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.013	0.017	14.352	-1.173	-1.173	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.048	-0.031	12.301	1.994	1.994	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.015	0.005	8.639	-1.162	-1.162	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.010	-0.015	12.814	-1.127	-1.127	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.816	0.891	14.915	-12.518	-12.518	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.013	0.020	17.459	-0.310	-0.310	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.023	0.008	20.019	-0.239	-0.239	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.733	-0.822	23.438	12.269	12.269	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.025	-0.063	25.461	-0.330	-0.330	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.012	-0.014	28.738	-0.098	-0.098	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.053	-0.012	27.633	-0.228	-0.228	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.033	-0.021	29.648	0.169	0.169	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.040	0.017	29.100	0.031	0.031	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.046	0.018	25.313	-0.150	-0.150	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.027	-0.021	27.058	0.035	0.035	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.047	-0.016	30.188	-0.195	-0.195	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.048	-0.022	23.491	-0.123	-0.123	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.022	0.008	28.298	-0.049	-0.049	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.030	0.012	25.512	0.018	0.018	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.026	0.032	26.608	-0.302	-0.302	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.085	-0.043	28.348	-0.394	-0.394	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.006	-0.002	27.298	-0.135	-0.135	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.023	0.020	25.553	0.204	0.204	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.022	-0.018	20.369	0.548	0.548	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.017	0.017	20.438	0.138	0.138	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.032	0.018	17.975	0.400	0.400	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.020	-0.005	14.414	-0.441	-0.441	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.015	0.007	13.633	1.026	1.026	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.016	-0.002	11.104	-0.889	-0.889	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.917	0.961	11.339	-15.242	-15.242	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.895	-0.961	11.631	16.935	16.935	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.011	-0.011	11.621	-2.050	-2.050	0.000	0.000	0.000	0.000
317	A	318	THR	0	0.008	0.007	10.796	2.544	2.544	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.007	0.000	7.710	-1.743	-1.743	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.792	-0.878	9.895	22.720	22.720	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.010	-0.007	9.986	1.412	1.412	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.037	-0.048	11.016	-1.031	-1.031	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.025	-0.009	7.446	-1.488	-1.488	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.031	0.016	9.683	3.844	3.844	0.000	0.000	0.000	0.000
324	A	325	THR	0	0.031	0.006	3.721	-1.679	-1.511	0.000	-0.024	-0.144	0.000
325	A	326	SER	0	0.000	0.000	4.419	5.072	5.183	-0.001	-0.007	-0.102	0.000
326	A	327	GLY	0	-0.005	-0.001	6.410	-0.332	-0.332	0.000	0.000	0.000	0.000
327	A	328	PRO	0	-0.002	0.014	6.430	-2.658	-2.658	0.000	0.000	0.000	0.000
328	A	329	TRP	0	0.018	0.012	8.664	-2.573	-2.573	0.000	0.000	0.000	0.000
329	A	330	THR	0	0.009	0.004	12.096	-0.131	-0.131	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.045	-0.028	15.325	0.014	0.014	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.011	0.017	18.737	-0.093	-0.093	0.000	0.000	0.000	0.000
332	A	333	THR	0	0.022	-0.001	20.925	-0.210	-0.210	0.000	0.000	0.000	0.000
333	A	334	SER	0	-0.059	-0.053	24.170	-0.253	-0.253	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.007	-0.006	23.852	-0.399	-0.399	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.775	0.862	20.624	-12.965	-12.965	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.000	-0.001	18.775	0.275	0.275	0.000	0.000	0.000	0.000
337	A	338	TYR	0	0.007	0.014	11.035	0.293	0.293	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.019	-0.008	15.165	0.555	0.555	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.070	0.036	11.847	-0.545	-0.545	0.000	0.000	0.000	0.000
340	A	341	ASN	0	0.004	-0.002	12.920	0.492	0.492	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.022	-0.022	9.322	-1.134	-1.134	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.026	0.026	11.479	0.633	0.633	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.023	-0.025	12.639	-0.209	-0.209	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.023	-0.007	14.578	-0.361	-0.361	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.708	0.821	10.796	-21.397	-21.397	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.835	-0.915	18.301	12.683	12.683	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.041	-0.029	15.063	0.120	0.120	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.022	-0.025	18.401	0.404	0.404	0.000	0.000	0.000	0.000
349	A	350	ASN	0	0.055	0.056	20.003	-0.707	-0.707	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.788	-0.901	20.556	12.568	12.568	0.000	0.000	0.000	0.000
351	A	352	ASN	0	-0.087	-0.065	22.106	-0.483	-0.483	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.034	-0.006	16.502	0.335	0.335	0.000	0.000	0.000	0.000
353	A	354	ASN	0	0.023	0.012	15.350	-0.348	-0.348	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.800	0.886	16.145	-12.669	-12.669	0.000	0.000	0.000	0.000
355	A	356	PHE	0	-0.020	-0.006	12.599	-0.499	-0.499	0.000	0.000	0.000	0.000
356	A	357	TRP	0	0.014	0.002	10.632	1.331	1.331	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.755	-0.844	6.534	35.552	35.552	0.000	0.000	0.000	0.000
358	A	359	TYR	0	0.016	-0.005	9.350	0.114	0.114	0.000	0.000	0.000	0.000
359	A	360	ASN	0	-0.017	-0.005	8.333	0.141	0.141	0.000	0.000	0.000	0.000
360	A	361	ASN	0	0.001	0.003	7.313	-4.420	-4.420	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.004	-0.007	6.932	2.395	2.395	0.000	0.000	0.000	0.000
362	A	363	GLY	0	0.072	0.029	8.227	-1.489	-1.489	0.000	0.000	0.000	0.000
363	A	364	ASN	0	-0.023	-0.031	7.503	4.534	4.534	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.008	0.011	7.268	2.456	2.456	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.042	-0.005	1.941	-13.531	-16.215	9.853	-3.952	-3.218	0.036

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