FMO DATABASE

FMODB ID: K2923

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5777390.472143
FMO2-HF: Nuclear repulsion	5640689.214671
FMO2-HF: Total energy	-136701.257472
FMO2-MP2: Total energy	-137103.793298

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.
-51.835	-61.913	27.727	-11.074	-6.574	0.046

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 : -0.905 / q_NPA : -0.908

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	-0.008	0.001	2.608	-9.487	-6.120	0.119	-1.684	-1.803	0.003
4	A	4	ALA	0	-0.005	0.019	4.513	-0.614	-0.585	-0.001	-0.004	-0.023	0.000
5	A	5	PRO	0	-0.013	-0.004	7.637	0.084	0.084	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.054	0.041	5.291	-1.507	-1.507	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.003	-0.015	4.310	-2.748	-2.609	-0.001	-0.006	-0.131	0.000
8	A	8	ALA	0	0.040	0.015	7.050	-1.060	-1.060	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.007	0.001	8.101	-2.333	-2.333	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.746	0.834	2.813	-45.357	-44.504	0.136	-0.273	-0.716	0.000
11	A	11	PRO	0	-0.007	0.038	6.040	3.373	3.373	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.012	-0.021	4.742	-0.758	-0.674	-0.001	-0.022	-0.061	0.000
13	A	13	LEU	0	-0.015	0.000	8.413	-1.436	-1.436	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.034	-0.038	10.442	1.145	1.145	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.037	0.006	12.344	-0.688	-0.688	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.004	0.009	14.451	-0.995	-0.995	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.710	-0.806	13.983	18.793	18.793	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.046	-0.020	14.278	-0.648	-0.648	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.016	-0.011	16.111	-0.535	-0.535	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.006	0.005	19.610	-0.483	-0.483	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.009	0.004	17.549	-0.449	-0.449	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.020	0.005	18.493	0.640	0.640	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.072	0.031	21.034	-0.244	-0.244	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.017	0.009	23.565	-0.364	-0.364	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.016	23.263	-0.253	-0.253	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.060	0.023	19.062	-0.189	-0.189	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	0.001	24.814	-0.352	-0.352	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.084	-0.043	27.456	-0.594	-0.594	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.005	29.847	-0.317	-0.317	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.033	-0.008	29.858	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.037	0.005	31.927	0.216	0.216	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.017	-0.010	30.207	-0.276	-0.276	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.009	0.018	33.523	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.021	0.006	35.127	0.164	0.164	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.014	0.007	32.206	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.028	0.011	36.017	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.032	0.034	38.489	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.021	-0.012	41.095	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.894	0.940	44.249	-6.872	-6.872	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.016	0.016	45.259	0.183	0.183	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.813	-0.877	47.464	6.309	6.309	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.034	0.017	47.708	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.011	-0.018	47.454	0.174	0.174	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.006	0.017	45.185	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.020	0.007	47.469	0.104	0.104	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.095	-0.064	49.882	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.040	0.023	52.289	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.012	0.008	49.788	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.022	-0.006	50.530	0.090	0.090	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.030	0.026	47.501	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.015	-0.011	41.318	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.004	-0.002	44.289	0.112	0.112	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.012	0.010	46.168	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.008	0.004	46.667	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.020	-0.010	43.108	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.015	-0.014	46.184	0.095	0.095	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.001	0.003	49.246	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.005	-0.009	46.958	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.050	-0.023	44.550	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.008	-0.018	48.741	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.047	-0.007	51.779	-0.111	-0.111	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.003	0.018	51.048	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.003	-0.008	51.145	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.016	-0.026	47.555	0.066	0.066	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.012	-0.007	46.585	0.102	0.102	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.837	0.916	38.862	-7.781	-7.781	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.866	0.941	44.663	-6.296	-6.296	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.078	-0.048	41.312	0.152	0.152	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.003	-0.009	43.274	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.912	0.974	42.754	-6.506	-6.506	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.002	0.000	40.219	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.007	0.004	42.822	0.200	0.200	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.043	0.028	41.999	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.028	0.013	41.607	-0.202	-0.202	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.067	-0.036	39.865	0.256	0.256	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.044	-0.028	41.060	-0.252	-0.252	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.011	-0.008	40.945	0.253	0.253	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.790	-0.898	41.918	6.682	6.682	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.007	0.012	39.913	0.191	0.191	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.020	-0.014	39.281	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.018	-0.002	39.456	0.133	0.133	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.031	0.012	39.262	-0.200	-0.200	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.045	0.010	40.963	0.147	0.147	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.070	-0.041	41.201	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.061	0.023	43.380	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.933	0.950	43.780	-6.570	-6.570	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.026	0.039	45.501	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.009	0.002	41.444	0.139	0.139	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.037	0.023	41.155	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.004	-0.017	38.670	0.198	0.198	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.005	0.016	38.632	-0.187	-0.187	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.020	-0.055	38.042	0.220	0.220	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.068	0.042	38.000	-0.222	-0.222	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.048	-0.022	39.459	0.081	0.081	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.003	0.001	40.001	-0.180	-0.180	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.029	-0.014	37.628	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.003	-0.009	33.642	0.328	0.328	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.041	0.030	30.920	-0.213	-0.213	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.070	-0.017	33.299	0.055	0.055	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.837	-0.892	34.506	8.155	8.155	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.037	-0.038	37.172	-0.327	-0.327	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.017	0.020	34.715	0.208	0.208	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.009	0.003	36.632	-0.276	-0.276	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.052	-0.064	36.019	0.210	0.210	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.032	0.005	36.807	-0.276	-0.276	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.006	0.015	36.464	0.374	0.374	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.003	0.007	36.728	-0.323	-0.323	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.067	0.046	34.754	0.153	0.153	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.005	0.017	34.178	-0.284	-0.284	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.010	-0.025	33.751	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.022	38.257	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.059	0.020	40.904	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.038	0.020	44.304	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.000	-0.002	46.054	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.025	44.844	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.038	-0.015	41.623	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.881	0.931	44.900	-6.094	-6.094	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.051	-0.037	48.442	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.030	0.006	41.863	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.003	-0.005	43.031	0.044	0.044	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.035	0.010	46.446	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.054	-0.027	49.796	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.057	-0.018	45.271	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.033	-0.018	44.477	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.038	0.022	50.713	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.007	-0.013	53.206	0.064	0.064	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.031	-0.012	54.911	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.818	-0.893	50.493	5.973	5.973	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.023	-0.006	48.626	0.051	0.051	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.014	-0.003	45.369	0.098	0.098	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.018	-0.009	46.540	0.091	0.091	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.008	-0.002	47.309	0.065	0.065	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.024	0.015	40.388	0.023	0.023	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.109	0.076	44.031	0.093	0.093	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.014	0.014	45.736	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.055	-0.029	43.424	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.080	-0.005	35.336	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.019	0.002	44.055	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.023	47.188	-0.211	-0.211	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.854	0.937	40.507	-7.345	-7.345	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.008	-0.013	45.591	-0.122	-0.122	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.029	0.026	44.745	0.135	0.135	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.075	-0.048	39.996	0.083	0.083	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.004	0.001	38.947	-0.119	-0.119	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.040	0.016	36.754	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.047	0.008	30.649	-0.195	-0.195	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.012	0.014	33.885	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.035	-0.024	34.054	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.016	-0.013	34.281	0.115	0.115	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.002	0.019	35.085	-0.269	-0.269	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.037	0.009	34.791	-0.243	-0.243	0.000	0.000	0.000	0.000
152	A	153	TRP	0	-0.004	-0.017	34.920	0.187	0.187	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.001	-0.006	34.894	-0.263	-0.263	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.885	0.934	36.123	-7.552	-7.552	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.025	0.021	38.666	-0.207	-0.207	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.037	0.010	37.149	0.201	0.201	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.013	-0.003	36.746	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.014	0.012	36.732	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.033	-0.011	35.239	0.097	0.097	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.001	0.009	33.393	-0.236	-0.236	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.005	-0.021	33.503	0.276	0.276	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.010	-0.011	33.652	0.012	0.012	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.027	0.002	33.866	-0.244	-0.244	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.017	-0.025	32.484	0.458	0.458	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.017	-0.005	32.213	-0.309	-0.309	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.845	-0.909	31.575	9.425	9.425	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.006	-0.019	31.872	-0.365	-0.365	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.015	0.011	31.965	0.246	0.246	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.030	-0.002	33.379	0.043	0.043	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.805	0.860	30.915	-9.416	-9.416	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.059	-0.039	32.377	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.016	-0.031	33.522	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.025	0.007	29.313	0.183	0.183	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.836	-0.887	28.544	9.717	9.717	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.015	0.009	30.854	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.010	0.000	29.123	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.036	-0.028	30.116	-0.402	-0.402	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.029	0.036	30.342	0.234	0.234	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.007	0.013	30.252	-0.343	-0.343	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.018	-0.018	29.708	-0.308	-0.308	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.035	0.012	30.333	0.214	0.214	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.006	0.005	30.122	-0.222	-0.222	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.026	0.009	31.814	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.012	-0.014	33.807	-0.390	-0.390	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.696	-0.813	32.994	9.291	9.291	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.070	-0.042	32.844	-0.343	-0.343	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.019	0.010	31.622	-0.143	-0.143	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.001	-0.021	30.983	0.083	0.083	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.007	0.001	28.858	-0.305	-0.305	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.038	0.038	28.955	0.541	0.541	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.014	-0.006	29.351	-0.084	-0.084	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.012	0.008	29.124	-0.321	-0.321	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.930	0.955	28.124	-9.582	-9.582	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.018	-0.008	26.660	-0.389	-0.389	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.015	-0.002	26.790	0.476	0.476	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.088	0.026	27.899	-0.365	-0.365	0.000	0.000	0.000	0.000
197	A	198	HIS	1	0.775	0.878	26.168	-10.252	-10.252	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.123	0.082	24.958	0.478	0.478	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.802	-0.917	25.680	10.062	10.062	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.044	-0.019	25.664	-0.319	-0.319	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.002	0.000	24.371	-0.374	-0.374	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.052	0.032	25.853	0.160	0.160	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.011	0.006	24.874	-0.390	-0.390	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.031	-0.004	26.288	0.329	0.329	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.001	-0.020	28.726	0.036	0.036	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.044	-0.021	31.516	-0.267	-0.267	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.010	-0.015	32.588	0.141	0.141	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.020	0.000	33.832	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.033	0.001	31.869	0.216	0.216	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.003	0.005	30.741	0.314	0.314	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.806	-0.907	30.294	8.907	8.907	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.787	0.870	28.719	-9.060	-9.060	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.030	-0.012	27.533	-0.248	-0.248	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.056	-0.058	25.194	0.254	0.254	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.019	0.014	24.330	-0.467	-0.467	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.043	-0.009	24.676	0.452	0.452	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.004	-0.006	25.100	-0.578	-0.578	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.005	-0.013	24.762	-0.456	-0.456	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.060	-0.047	23.265	0.675	0.675	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.000	-0.009	22.230	-0.581	-0.581	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.790	-0.855	22.129	11.899	11.899	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.020	0.004	22.661	-0.546	-0.546	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.768	-0.875	21.299	12.120	12.120	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.013	0.006	20.653	0.688	0.688	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.743	-0.852	20.682	12.689	12.689	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.018	0.009	19.285	-0.374	-0.374	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.012	0.000	20.611	-0.418	-0.418	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.000	0.010	21.365	0.507	0.507	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.060	0.021	23.837	-0.427	-0.427	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.058	0.044	24.443	0.510	0.510	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.048	-0.026	26.655	-0.259	-0.259	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.054	-0.037	24.973	0.235	0.235	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.037	-0.017	23.140	-0.363	-0.363	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.003	0.007	22.067	0.698	0.698	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.014	-0.006	19.836	-0.526	-0.526	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.811	-0.898	19.978	13.462	13.462	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.007	0.001	20.766	-0.626	-0.626	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.071	-0.008	20.605	-0.700	-0.700	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.028	-0.028	19.128	0.808	0.808	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.010	-0.004	17.179	-0.673	-0.673	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.037	-0.052	17.979	0.977	0.977	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.000	-0.008	16.254	-0.613	-0.613	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.868	0.921	19.463	-11.203	-11.203	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.002	0.006	22.139	0.316	0.316	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.810	-0.873	23.876	10.339	10.339	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.698	0.844	26.059	-11.236	-11.236	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.803	0.889	22.100	-12.747	-12.747	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.031	0.019	22.316	0.291	0.291	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.817	-0.890	21.651	13.053	13.053	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.017	-0.005	18.318	1.060	1.060	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.067	0.038	17.441	-0.784	-0.784	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.027	-0.017	16.411	1.071	1.071	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.026	0.004	15.424	-0.735	-0.735	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.032	-0.025	15.095	-0.840	-0.840	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.001	-0.003	17.926	0.436	0.436	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.003	0.006	18.857	-0.649	-0.649	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.827	-0.904	21.781	10.951	10.951	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.040	-0.016	22.646	-0.188	-0.188	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.778	-0.892	24.646	10.273	10.273	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.010	0.012	24.893	0.322	0.322	0.000	0.000	0.000	0.000
261	A	262	HIS	1	0.837	0.924	25.719	-9.757	-9.757	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.828	0.921	26.108	-10.328	-10.328	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.002	0.010	23.182	0.276	0.276	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.056	-0.018	22.312	0.427	0.427	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.044	0.040	21.762	-0.568	-0.568	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.046	-0.042	18.945	-0.120	-0.120	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.009	-0.006	16.964	0.702	0.702	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.001	0.004	15.272	-0.666	-0.666	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.016	0.006	15.643	1.249	1.249	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.896	0.946	16.470	-17.811	-17.811	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.005	-0.002	16.294	-1.115	-1.115	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.022	-0.014	15.043	1.331	1.331	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.017	0.001	12.420	-1.082	-1.082	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.008	-0.029	13.417	1.306	1.306	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.030	0.011	15.773	-0.402	-0.402	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.783	-0.848	18.488	12.972	12.972	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.012	-0.016	19.007	0.741	0.741	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.011	0.016	19.123	0.426	0.426	0.000	0.000	0.000	0.000
279	A	280	TRP	0	-0.020	-0.012	16.158	0.528	0.528	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.012	0.007	14.420	1.212	1.212	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.062	-0.029	14.598	0.935	0.935	0.000	0.000	0.000	0.000
282	A	283	SER	0	-0.062	-0.032	16.131	0.237	0.237	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.881	0.946	9.822	-24.296	-24.296	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.814	0.909	12.643	-14.720	-14.720	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.017	0.008	13.499	-1.249	-1.249	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.029	-0.012	11.842	2.113	2.113	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.020	0.015	8.346	-1.364	-1.364	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.034	-0.005	12.515	-1.241	-1.241	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.801	0.870	14.584	-12.509	-12.509	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.018	0.011	17.314	-0.381	-0.381	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.003	-0.001	19.984	-0.277	-0.277	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.718	-0.818	23.027	12.418	12.418	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.027	-0.047	25.427	-0.409	-0.409	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.003	-0.008	28.633	-0.110	-0.110	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.070	-0.024	27.517	-0.240	-0.240	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.021	-0.020	29.395	0.097	0.097	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.012	0.005	29.046	-0.048	-0.048	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.037	0.022	25.333	-0.158	-0.158	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.028	-0.020	26.996	0.058	0.058	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.020	-0.004	29.949	-0.277	-0.277	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.045	-0.035	23.212	-0.089	-0.089	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.002	-0.001	28.182	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.032	0.008	25.685	0.010	0.010	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.001	0.007	26.829	-0.379	-0.379	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.102	-0.059	28.728	-0.422	-0.422	0.000	0.000	0.000	0.000
306	A	307	SER	0	0.014	0.008	27.383	-0.188	-0.188	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.015	0.002	26.017	0.227	0.227	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.042	-0.038	20.522	0.573	0.573	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.011	0.013	20.544	0.105	0.105	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.019	0.017	18.671	0.432	0.432	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.014	-0.006	14.450	-0.462	-0.462	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.024	0.001	13.835	1.050	1.050	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.009	0.013	11.114	-0.925	-0.925	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.871	0.934	11.311	-15.321	-15.321	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.845	-0.900	11.817	17.290	17.290	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.017	-0.017	11.873	-2.128	-2.128	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.006	-0.001	11.156	2.437	2.437	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.001	-0.002	7.764	-1.707	-1.707	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.742	-0.847	9.319	23.404	23.404	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.022	-0.019	9.899	1.296	1.296	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.036	-0.021	10.981	-0.481	-0.481	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.031	-0.007	7.498	-1.270	-1.270	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.029	0.015	9.074	3.914	3.914	0.000	0.000	0.000	0.000
324	A	325	THR	0	0.028	-0.002	3.214	-2.078	-1.758	0.036	-0.083	-0.273	0.000
325	A	326	SER	0	0.002	0.007	3.876	4.392	4.614	0.001	-0.062	-0.162	0.000
326	A	327	GLY	0	-0.018	-0.012	5.811	-0.703	-0.703	0.000	0.000	0.000	0.000
327	A	328	PRO	0	-0.021	0.015	6.064	-2.852	-2.852	0.000	0.000	0.000	0.000
328	A	329	TRP	0	0.014	0.001	8.833	-2.589	-2.589	0.000	0.000	0.000	0.000
329	A	330	THR	0	-0.012	-0.011	11.741	-0.110	-0.110	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.027	-0.024	15.002	-0.079	-0.079	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.024	0.027	18.599	-0.154	-0.154	0.000	0.000	0.000	0.000
332	A	333	THR	0	0.008	-0.007	20.788	-0.204	-0.204	0.000	0.000	0.000	0.000
333	A	334	SER	0	-0.051	-0.027	24.195	-0.276	-0.276	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.002	-0.006	23.801	-0.376	-0.376	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.760	0.839	20.825	-13.056	-13.056	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.005	0.001	18.437	0.216	0.216	0.000	0.000	0.000	0.000
337	A	338	TYR	0	0.002	0.002	11.183	0.187	0.187	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.006	0.008	15.404	0.476	0.476	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.069	0.042	12.100	-0.619	-0.619	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.036	-0.026	12.952	0.805	0.805	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.021	-0.017	9.005	-1.271	-1.271	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.038	0.032	11.253	0.568	0.568	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.015	-0.024	12.175	0.086	0.086	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.040	-0.025	14.339	-0.863	-0.863	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.715	0.827	10.832	-21.600	-21.600	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.802	-0.910	18.402	12.879	12.879	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.036	-0.014	14.924	0.205	0.205	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.024	-0.030	18.426	0.130	0.130	0.000	0.000	0.000	0.000
349	A	350	ASN	0	0.066	0.051	19.969	-0.781	-0.781	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.744	-0.875	20.550	12.659	12.659	0.000	0.000	0.000	0.000
351	A	352	ASN	0	-0.085	-0.032	21.717	-0.427	-0.427	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.013	-0.005	16.149	0.145	0.145	0.000	0.000	0.000	0.000
353	A	354	ASN	0	0.039	0.018	15.441	-0.427	-0.427	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.786	0.895	15.994	-12.232	-12.232	0.000	0.000	0.000	0.000
355	A	356	PHE	0	-0.041	0.000	12.769	-0.407	-0.407	0.000	0.000	0.000	0.000
356	A	357	TRP	0	0.026	0.010	10.956	1.231	1.231	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.750	-0.835	6.609	35.521	35.521	0.000	0.000	0.000	0.000
358	A	359	TYR	0	-0.004	-0.017	9.445	-0.163	-0.163	0.000	0.000	0.000	0.000
359	A	360	ASN	0	-0.023	-0.016	8.357	0.176	0.176	0.000	0.000	0.000	0.000
360	A	361	ASN	0	-0.012	-0.016	7.451	-4.280	-4.280	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.006	-0.001	7.209	2.559	2.559	0.000	0.000	0.000	0.000
362	A	363	GLY	0	0.060	0.023	8.715	-1.318	-1.318	0.000	0.000	0.000	0.000
363	A	364	ASN	0	-0.059	-0.046	7.674	4.394	4.394	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.020	0.023	6.727	1.011	1.011	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.038	-0.039	1.673	-14.522	-29.614	27.438	-8.940	-3.405	0.043

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