FMO DATABASE

FMODB ID: P8N3Y

Calculation Name: 4MCK-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MCK

Chain ID: A

ChEMBL ID:

UniProt ID: P29022

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2804109.329158
FMO2-HF: Nuclear repulsion	2714130.099743
FMO2-HF: Total energy	-89979.229414
FMO2-MP2: Total energy	-90234.603735

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:-4:PHE)

Summations of interaction energy for fragment #1(A:-4:PHE)

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.
-19.611	-11.906	7.363	-6.195	-8.871	-0.053

Interaction energy analysis for fragmet #1(A:-4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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	-2	ALA	0	0.028	-0.009	3.882	-1.533	0.126	0.045	-0.825	-0.879	0.007
4	A	-1	GLU	-1	-0.887	-0.922	6.686	1.079	1.079	0.000	0.000	0.000	0.000
5	A	0	PHE	0	-0.006	-0.008	4.287	-1.121	-0.591	0.000	-0.070	-0.459	0.000
6	A	1	VAL	0	-0.001	0.021	2.990	-1.027	-0.525	0.035	-0.132	-0.405	0.000
7	A	2	VAL	0	-0.019	0.022	5.517	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	3	SER	0	0.050	0.034	9.038	0.155	0.155	0.000	0.000	0.000	0.000
9	A	4	ASP	-1	-0.754	-0.908	11.323	0.170	0.170	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.053	-0.018	14.740	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.002	0.018	12.282	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	7	PHE	0	0.047	0.016	14.223	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	8	ASN	0	0.001	-0.016	15.736	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	9	GLY	0	0.010	0.029	17.814	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	10	ILE	0	-0.019	0.006	15.947	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	11	LYS	1	0.854	0.934	19.865	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	12	ASN	0	-0.056	-0.037	22.011	0.013	0.013	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.046	0.001	23.003	0.012	0.012	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.017	0.009	25.599	0.002	0.002	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.042	0.040	27.855	0.003	0.003	0.000	0.000	0.000	0.000
21	A	16	SER	0	0.025	-0.024	29.459	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	17	GLY	0	-0.032	0.001	31.551	0.005	0.005	0.000	0.000	0.000	0.000
23	A	67	CYS	0	-0.043	0.022	23.813	0.013	0.013	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.656	-0.816	30.202	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	20	GLY	0	0.008	0.013	26.887	0.006	0.006	0.000	0.000	0.000	0.000
26	A	21	LYS	1	0.929	0.969	25.690	0.003	0.003	0.000	0.000	0.000	0.000
27	A	22	ASN	0	-0.029	-0.021	25.713	0.012	0.012	0.000	0.000	0.000	0.000
28	A	23	PHE	0	0.006	0.032	24.852	0.007	0.007	0.000	0.000	0.000	0.000
29	A	24	TYR	0	0.005	-0.038	20.884	0.009	0.009	0.000	0.000	0.000	0.000
30	A	25	THR	0	0.030	0.038	19.791	0.013	0.013	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.852	0.910	10.442	-0.521	-0.521	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.026	0.016	15.225	0.037	0.037	0.000	0.000	0.000	0.000
33	A	28	ALA	0	0.051	0.015	16.499	0.016	0.016	0.000	0.000	0.000	0.000
34	A	29	PHE	0	0.010	-0.003	10.562	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.038	0.024	10.338	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	31	SER	0	0.051	0.036	11.972	0.022	0.022	0.000	0.000	0.000	0.000
37	A	32	ALA	0	-0.018	0.000	14.008	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	33	VAL	0	0.019	0.005	8.271	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	34	ASN	0	-0.038	0.001	9.579	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	35	ALA	0	-0.021	0.005	10.650	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.056	-0.038	11.575	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	37	PRO	0	0.083	0.049	8.089	-0.106	-0.106	0.000	0.000	0.000	0.000
43	A	38	GLY	0	0.055	0.026	7.283	-0.231	-0.231	0.000	0.000	0.000	0.000
44	A	39	PHE	0	-0.002	-0.024	9.015	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.052	-0.026	5.479	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	41	HIS	0	-0.067	-0.038	2.619	-5.664	-3.602	1.257	-1.040	-2.279	-0.018
47	A	42	GLY	0	0.015	0.007	6.355	0.252	0.252	0.000	0.000	0.000	0.000
48	A	43	GLY	0	0.023	0.008	8.195	0.143	0.143	0.000	0.000	0.000	0.000
49	A	44	THR	0	-0.087	-0.033	7.241	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.774	-0.884	2.109	-13.747	-11.242	6.028	-4.021	-4.512	-0.042
51	A	46	VAL	0	-0.019	-0.016	4.758	-0.224	-0.159	-0.001	-0.006	-0.057	0.000
52	A	47	GLU	-1	-0.709	-0.811	7.435	-0.598	-0.598	0.000	0.000	0.000	0.000
53	A	48	GLY	0	0.033	0.029	4.981	0.127	0.127	0.000	0.000	0.000	0.000
54	A	49	LYS	1	0.953	0.965	3.954	2.053	2.262	0.000	-0.038	-0.171	0.000
55	A	50	ARG	1	0.920	0.959	6.313	0.778	0.778	0.000	0.000	0.000	0.000
56	A	51	GLU	-1	-0.716	-0.821	8.728	-0.627	-0.627	0.000	0.000	0.000	0.000
57	A	52	ILE	0	0.018	0.011	5.501	0.203	0.203	0.000	0.000	0.000	0.000
58	A	53	ALA	0	-0.006	-0.003	9.414	0.158	0.158	0.000	0.000	0.000	0.000
59	A	54	ALA	0	-0.008	-0.020	11.905	0.095	0.095	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.008	0.006	12.553	0.073	0.073	0.000	0.000	0.000	0.000
61	A	56	PHE	0	0.028	0.002	11.466	0.071	0.071	0.000	0.000	0.000	0.000
62	A	57	ALA	0	-0.031	0.017	15.327	0.049	0.049	0.000	0.000	0.000	0.000
63	A	58	HIS	0	0.024	0.002	17.388	0.055	0.055	0.000	0.000	0.000	0.000
64	A	59	VAL	0	0.038	0.025	17.353	0.029	0.029	0.000	0.000	0.000	0.000
65	A	60	THR	0	-0.046	-0.001	18.604	0.029	0.029	0.000	0.000	0.000	0.000
66	A	61	HIS	0	0.040	0.025	21.025	0.016	0.016	0.000	0.000	0.000	0.000
67	A	62	GLN	0	0.016	0.012	22.542	0.000	0.000	0.000	0.000	0.000	0.000
68	A	63	THR	0	-0.013	0.009	22.579	0.016	0.016	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.022	0.017	25.171	0.012	0.012	0.000	0.000	0.000	0.000
70	A	65	HIS	0	-0.040	-0.039	22.410	0.011	0.011	0.000	0.000	0.000	0.000
71	A	66	PHE	0	-0.010	-0.008	17.778	0.012	0.012	0.000	0.000	0.000	0.000
72	A	68	TYR	0	-0.029	-0.065	27.177	0.007	0.007	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.034	0.020	26.606	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.002	-0.031	28.043	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	71	GLU	-1	-0.685	-0.811	30.731	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	72	ILE	0	0.022	0.017	32.163	0.005	0.005	0.000	0.000	0.000	0.000
77	A	73	ASN	0	0.004	0.005	35.088	0.008	0.008	0.000	0.000	0.000	0.000
78	A	74	LYS	1	0.882	0.941	34.704	0.026	0.026	0.000	0.000	0.000	0.000
79	A	75	SER	0	0.018	-0.003	37.851	0.002	0.002	0.000	0.000	0.000	0.000
80	A	76	ASN	0	0.024	0.018	37.720	0.003	0.003	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.049	0.008	37.491	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	78	TYR	0	-0.046	-0.014	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	CYS	0	0.011	-0.012	34.842	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	80	ASP	-1	-0.812	-0.900	35.186	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	81	ALA	0	0.073	0.011	36.780	0.000	0.000	0.000	0.000	0.000	0.000
86	A	82	SER	0	0.020	0.047	38.299	0.004	0.004	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.011	0.010	33.530	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.954	0.982	32.123	0.049	0.049	0.000	0.000	0.000	0.000
89	A	86	TRP	0	0.007	-0.003	28.090	0.003	0.003	0.000	0.000	0.000	0.000
90	A	87	PRO	0	-0.010	0.015	33.539	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.043	0.033	36.890	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.095	0.046	38.607	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.088	0.105	41.262	0.002	0.002	0.000	0.000	0.000	0.000
94	A	92	GLN	0	0.024	0.035	35.954	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.845	0.953	36.270	0.023	0.023	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.064	-0.038	31.695	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	TYR	0	0.086	0.046	32.018	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.026	0.022	29.071	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.801	0.889	27.833	0.042	0.042	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.059	0.033	24.152	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.026	-0.011	19.601	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.008	0.005	17.894	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	101	GLN	0	-0.058	-0.009	22.106	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	ILE	0	-0.010	0.024	23.304	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.033	0.004	25.831	0.013	0.013	0.000	0.000	0.000	0.000
106	A	104	TRP	0	0.022	0.006	28.899	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	105	ASN	0	0.008	0.004	30.138	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	TYR	0	-0.060	-0.035	29.007	0.001	0.001	0.000	0.000	0.000	0.000
109	A	107	ASN	0	-0.037	-0.020	25.852	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.002	-0.011	25.975	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.005	0.003	27.306	0.005	0.005	0.000	0.000	0.000	0.000
112	A	110	PRO	0	-0.009	0.001	24.633	0.006	0.006	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.058	0.035	22.521	0.000	0.000	0.000	0.000	0.000	0.000
114	A	112	GLY	0	0.007	0.002	22.928	0.005	0.005	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.902	0.956	25.044	0.043	0.043	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.707	-0.823	18.522	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.009	0.006	19.658	0.011	0.011	0.000	0.000	0.000	0.000
118	A	116	GLY	0	0.033	0.044	21.274	0.016	0.016	0.000	0.000	0.000	0.000
119	A	117	PHE	0	0.009	0.001	24.099	0.010	0.010	0.000	0.000	0.000	0.000
120	A	118	ASN	0	0.006	0.007	27.031	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.049	0.021	28.590	0.001	0.001	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.030	-0.011	29.309	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.020	0.018	32.834	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.771	-0.842	31.398	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	123	PRO	0	0.035	0.028	30.086	0.001	0.001	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.040	0.003	29.847	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.877	0.926	27.362	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.033	-0.010	24.571	0.005	0.005	0.000	0.000	0.000	0.000
129	A	127	ALA	0	0.000	-0.015	26.182	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	GLN	0	-0.042	-0.016	28.864	0.006	0.006	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.743	-0.848	23.757	0.049	0.049	0.000	0.000	0.000	0.000
132	A	130	ALA	0	0.037	0.017	22.356	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.006	0.010	18.266	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.001	0.012	19.655	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	133	ALA	0	0.004	0.003	21.522	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	134	PHE	0	-0.007	-0.016	16.838	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	135	LYS	1	0.886	0.941	16.585	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.032	-0.015	18.116	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.015	0.006	18.374	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.029	0.007	12.525	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	139	TRP	0	0.018	0.029	15.911	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	140	PHE	0	-0.003	-0.008	18.068	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	141	TRP	0	0.009	-0.029	13.188	0.030	0.030	0.000	0.000	0.000	0.000
144	A	142	MET	0	0.018	0.026	11.792	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	143	ASN	0	-0.054	-0.023	15.851	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.063	-0.018	19.384	0.024	0.024	0.000	0.000	0.000	0.000
147	A	145	VAL	0	0.018	0.019	17.051	0.009	0.009	0.000	0.000	0.000	0.000
148	A	146	HIS	0	0.008	0.010	10.600	0.030	0.030	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.914	0.962	15.128	0.162	0.162	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.018	-0.018	17.417	0.010	0.010	0.000	0.000	0.000	0.000
151	A	149	MET	0	0.000	0.024	11.724	0.029	0.029	0.000	0.000	0.000	0.000
152	A	150	PRO	0	-0.006	0.016	14.203	0.001	0.001	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.009	0.001	15.806	0.034	0.034	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.035	0.042	17.046	0.029	0.029	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.022	0.010	16.348	0.017	0.017	0.000	0.000	0.000	0.000
156	A	154	GLY	0	0.074	0.045	18.057	0.015	0.015	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.034	-0.015	20.207	0.021	0.021	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.029	-0.029	16.515	0.008	0.008	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.007	-0.003	19.969	0.015	0.015	0.000	0.000	0.000	0.000
160	A	158	ARG	1	0.868	0.919	22.782	0.156	0.156	0.000	0.000	0.000	0.000
161	A	159	ALA	0	-0.008	0.009	21.450	0.011	0.011	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.022	0.034	19.561	0.009	0.009	0.000	0.000	0.000	0.000
163	A	161	ASN	0	0.045	0.073	23.896	0.020	0.020	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.121	0.063	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.069	0.135	29.980	0.004	0.004	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.726	-0.836	27.113	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	198	CYS	-1	-0.786	-0.825	24.652	-0.148	-0.148	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.013	-0.026	29.767	0.008	0.008	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.061	0.026	32.308	0.006	0.006	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.013	0.036	33.233	0.009	0.009	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.004	0.023	31.473	0.010	0.010	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.047	0.034	30.624	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.039	0.025	29.748	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.056	0.042	28.196	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	174	MET	0	-0.002	0.045	25.915	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	175	ASN	0	0.048	-0.014	24.923	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.009	0.022	25.088	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.777	0.848	21.544	0.142	0.142	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.005	0.002	20.474	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.004	0.014	20.443	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.016	-0.009	19.204	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.028	-0.015	13.240	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.962	0.981	15.823	0.156	0.156	0.000	0.000	0.000	0.000
184	A	183	GLN	0	0.063	0.077	17.121	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.012	-0.028	13.412	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.009	0.012	12.252	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	186	GLN	0	-0.028	0.000	12.700	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.027	-0.012	13.346	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.052	-0.016	8.210	0.029	0.029	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.903	0.961	8.611	0.085	0.085	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.001	0.011	8.963	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.810	-0.868	11.130	-0.308	-0.308	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.008	0.003	13.102	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.051	0.037	15.322	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	194	PRO	0	0.029	0.011	16.640	0.028	0.028	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.001	-0.008	19.370	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.018	0.002	18.129	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	197	THR	0	0.081	0.023	21.307	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	203	HOH	0	-0.019	-0.018	22.543	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	205	HOH	0	-0.015	-0.007	22.143	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	HOH	0	-0.025	-0.019	25.404	0.003	0.003	0.000	0.000	0.000	0.000
202	A	208	HOH	0	0.012	-0.004	30.482	0.000	0.000	0.000	0.000	0.000	0.000
203	A	209	HOH	0	-0.001	0.016	32.255	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	210	HOH	0	0.001	0.000	18.324	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	211	HOH	0	-0.036	-0.027	23.472	0.003	0.003	0.000	0.000	0.000	0.000
206	A	212	HOH	0	-0.006	-0.001	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	213	HOH	0	-0.032	-0.026	16.427	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	215	HOH	0	-0.017	-0.011	28.325	0.002	0.002	0.000	0.000	0.000	0.000
209	A	216	HOH	0	0.027	0.030	34.003	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	HOH	0	0.021	0.011	35.929	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	218	HOH	0	0.008	0.005	35.690	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	HOH	0	0.006	0.000	26.067	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	HOH	0	0.022	0.016	40.324	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	222	HOH	0	-0.048	-0.031	15.643	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	223	HOH	0	0.016	0.015	18.297	0.006	0.006	0.000	0.000	0.000	0.000
216	A	225	HOH	0	-0.020	-0.024	32.582	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	HOH	0	0.006	0.000	20.966	0.000	0.000	0.000	0.000	0.000	0.000
218	A	228	HOH	0	0.000	-0.006	8.498	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	229	HOH	0	-0.025	-0.024	38.374	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	230	HOH	0	-0.040	-0.026	23.947	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	HOH	0	-0.010	-0.006	40.064	0.000	0.000	0.000	0.000	0.000	0.000
222	A	234	HOH	0	0.006	-0.003	34.539	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	HOH	0	0.005	-0.002	17.905	0.002	0.002	0.000	0.000	0.000	0.000
224	A	236	HOH	0	-0.005	-0.010	40.514	0.001	0.001	0.000	0.000	0.000	0.000
225	A	237	HOH	0	0.009	-0.010	17.613	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	238	HOH	0	-0.030	-0.022	34.160	0.000	0.000	0.000	0.000	0.000	0.000
227	A	239	HOH	0	-0.095	-0.110	22.767	0.004	0.004	0.000	0.000	0.000	0.000
228	A	240	HOH	0	-0.013	-0.003	34.208	0.002	0.002	0.000	0.000	0.000	0.000
229	A	241	HOH	0	-0.037	-0.033	20.487	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	242	HOH	0	-0.020	-0.015	28.416	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	243	HOH	0	-0.040	-0.019	17.670	0.007	0.007	0.000	0.000	0.000	0.000
232	A	244	HOH	0	-0.039	-0.032	16.602	0.008	0.008	0.000	0.000	0.000	0.000
233	A	246	HOH	0	-0.032	-0.034	36.778	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	HOH	0	-0.016	-0.015	29.591	0.001	0.001	0.000	0.000	0.000	0.000
235	A	248	HOH	0	-0.037	-0.043	19.874	0.005	0.005	0.000	0.000	0.000	0.000
236	A	250	HOH	0	-0.010	-0.011	22.446	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	HOH	0	-0.015	-0.011	15.289	0.014	0.014	0.000	0.000	0.000	0.000
238	A	252	HOH	0	-0.010	-0.006	23.843	0.006	0.006	0.000	0.000	0.000	0.000
239	A	255	HOH	0	-0.042	-0.039	22.885	0.005	0.005	0.000	0.000	0.000	0.000
240	A	257	HOH	0	-0.024	-0.014	10.169	0.013	0.013	0.000	0.000	0.000	0.000
241	A	258	HOH	0	-0.018	-0.007	25.240	0.004	0.004	0.000	0.000	0.000	0.000
242	A	260	HOH	0	-0.048	-0.042	4.843	-0.189	-0.145	-0.001	-0.001	-0.042	0.000
243	A	261	HOH	0	-0.004	0.008	6.043	0.145	0.145	0.000	0.000	0.000	0.000
244	A	262	HOH	0	-0.029	-0.026	24.834	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	HOH	0	0.000	-0.025	14.599	0.018	0.018	0.000	0.000	0.000	0.000
246	A	266	HOH	0	0.001	0.002	28.481	0.000	0.000	0.000	0.000	0.000	0.000
247	A	267	HOH	0	-0.025	-0.025	41.343	0.000	0.000	0.000	0.000	0.000	0.000
248	A	269	HOH	0	-0.034	-0.031	21.440	0.007	0.007	0.000	0.000	0.000	0.000
249	A	271	HOH	0	-0.048	-0.027	17.989	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	272	HOH	0	-0.018	-0.013	35.526	0.000	0.000	0.000	0.000	0.000	0.000
251	A	273	HOH	0	-0.026	-0.022	16.047	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	275	HOH	0	-0.031	-0.023	12.537	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	276	HOH	0	0.007	0.006	33.745	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	279	HOH	0	-0.044	-0.030	21.446	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	280	HOH	0	0.004	0.004	26.228	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	281	HOH	0	-0.047	-0.027	38.841	0.001	0.001	0.000	0.000	0.000	0.000
257	A	282	HOH	0	-0.014	-0.010	16.372	0.005	0.005	0.000	0.000	0.000	0.000
258	A	283	HOH	0	-0.021	-0.022	38.940	0.000	0.000	0.000	0.000	0.000	0.000
259	A	284	HOH	0	0.007	-0.014	38.936	0.000	0.000	0.000	0.000	0.000	0.000
260	A	286	HOH	0	0.006	0.008	39.387	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	288	HOH	0	0.053	0.066	26.749	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	289	HOH	0	-0.021	-0.018	27.039	0.002	0.002	0.000	0.000	0.000	0.000
263	A	291	HOH	0	-0.018	-0.017	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	292	HOH	0	-0.008	-0.013	10.297	0.043	0.043	0.000	0.000	0.000	0.000
265	A	295	HOH	0	-0.030	-0.039	39.820	0.001	0.001	0.000	0.000	0.000	0.000
266	A	296	HOH	0	-0.006	0.008	19.476	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	299	HOH	0	-0.049	-0.074	26.568	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	301	HOH	0	-0.054	-0.042	11.686	0.017	0.017	0.000	0.000	0.000	0.000
269	A	302	HOH	0	-0.021	-0.019	9.145	0.080	0.080	0.000	0.000	0.000	0.000
270	A	304	HOH	0	-0.025	-0.020	6.785	0.049	0.049	0.000	0.000	0.000	0.000
271	A	305	HOH	0	0.009	0.024	31.705	0.002	0.002	0.000	0.000	0.000	0.000
272	A	306	HOH	0	-0.030	-0.017	26.035	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	308	HOH	0	-0.013	-0.023	27.909	0.003	0.003	0.000	0.000	0.000	0.000
274	A	309	HOH	0	-0.033	-0.025	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	310	HOH	0	0.037	0.059	30.138	0.003	0.003	0.000	0.000	0.000	0.000
276	A	311	HOH	0	-0.020	-0.011	26.759	0.002	0.002	0.000	0.000	0.000	0.000
277	A	314	HOH	0	-0.043	-0.022	21.271	0.005	0.005	0.000	0.000	0.000	0.000
278	A	315	HOH	0	-0.015	-0.010	16.215	0.012	0.012	0.000	0.000	0.000	0.000
279	A	316	HOH	0	-0.029	-0.027	14.538	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	318	HOH	0	0.026	0.015	31.793	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	321	HOH	0	-0.040	-0.044	29.334	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	323	HOH	0	-0.009	-0.024	12.617	0.003	0.003	0.000	0.000	0.000	0.000
283	A	325	HOH	0	-0.038	-0.025	36.065	0.000	0.000	0.000	0.000	0.000	0.000
284	A	326	HOH	0	0.023	0.013	25.113	0.000	0.000	0.000	0.000	0.000	0.000
285	A	328	HOH	0	-0.056	-0.050	29.320	0.003	0.003	0.000	0.000	0.000	0.000
286	A	330	HOH	0	0.044	0.025	33.278	0.002	0.002	0.000	0.000	0.000	0.000
287	A	331	HOH	0	0.005	0.009	27.597	0.003	0.003	0.000	0.000	0.000	0.000
288	A	333	HOH	0	-0.050	-0.045	28.839	0.002	0.002	0.000	0.000	0.000	0.000
289	A	334	HOH	0	-0.072	-0.081	36.097	0.000	0.000	0.000	0.000	0.000	0.000
290	A	336	HOH	0	-0.011	-0.015	31.493	0.002	0.002	0.000	0.000	0.000	0.000
291	A	338	HOH	0	-0.019	-0.022	16.982	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	339	HOH	0	-0.045	-0.057	9.071	0.017	0.017	0.000	0.000	0.000	0.000
293	A	340	HOH	0	-0.122	-0.119	40.365	0.000	0.000	0.000	0.000	0.000	0.000
294	A	341	HOH	0	-0.063	-0.038	22.093	0.003	0.003	0.000	0.000	0.000	0.000
295	A	342	HOH	0	-0.041	-0.024	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	343	HOH	0	0.005	-0.012	21.229	0.000	0.000	0.000	0.000	0.000	0.000
297	A	346	HOH	0	-0.045	-0.036	11.530	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	348	HOH	0	-0.022	-0.016	16.642	0.007	0.007	0.000	0.000	0.000	0.000
299	A	349	HOH	0	-0.024	-0.015	37.327	0.002	0.002	0.000	0.000	0.000	0.000
300	A	354	HOH	0	-0.040	-0.028	24.778	0.003	0.003	0.000	0.000	0.000	0.000
301	A	357	HOH	0	0.031	0.019	5.320	0.254	0.254	0.000	0.000	0.000	0.000
302	A	358	HOH	0	-0.069	-0.050	15.913	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	359	HOH	0	0.023	0.017	12.864	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	360	HOH	0	0.030	0.025	12.410	0.020	0.020	0.000	0.000	0.000	0.000
305	A	361	HOH	0	-0.026	-0.024	39.591	0.000	0.000	0.000	0.000	0.000	0.000
306	A	365	HOH	0	-0.035	-0.025	4.806	0.220	0.220	0.000	0.000	0.000	0.000
307	A	369	HOH	0	0.014	0.005	7.163	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	372	HOH	0	-0.002	0.000	37.454	0.001	0.001	0.000	0.000	0.000	0.000
309	A	378	HOH	0	-0.073	-0.076	28.031	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	385	HOH	0	0.045	0.045	19.670	0.001	0.001	0.000	0.000	0.000	0.000
311	A	389	HOH	0	-0.031	-0.037	33.685	0.000	0.000	0.000	0.000	0.000	0.000
312	A	393	HOH	0	-0.045	-0.035	16.327	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	396	HOH	0	0.037	0.054	33.745	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	400	HOH	0	-0.028	-0.018	26.949	0.001	0.001	0.000	0.000	0.000	0.000
315	A	405	HOH	0	-0.012	-0.021	7.186	0.023	0.023	0.000	0.000	0.000	0.000
316	A	408	HOH	0	-0.014	-0.018	29.423	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	410	HOH	0	-0.073	-0.093	29.798	0.003	0.003	0.000	0.000	0.000	0.000
318	A	413	HOH	0	-0.067	-0.062	32.519	0.001	0.001	0.000	0.000	0.000	0.000
319	A	426	HOH	0	0.048	0.070	15.755	0.001	0.001	0.000	0.000	0.000	0.000
320	A	428	HOH	0	-0.036	-0.065	14.458	0.001	0.001	0.000	0.000	0.000	0.000
321	A	429	HOH	0	-0.047	-0.032	3.550	0.589	0.718	0.000	-0.062	-0.067	0.000
322	A	430	HOH	0	-0.042	-0.030	36.341	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	434	HOH	0	0.000	0.011	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	439	HOH	0	0.031	0.021	24.441	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	443	HOH	0	-0.023	-0.019	26.944	0.000	0.000	0.000	0.000	0.000	0.000
326	A	445	HOH	0	-0.026	-0.021	40.553	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	446	HOH	0	-0.042	-0.029	14.596	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	449	HOH	0	-0.004	-0.012	23.294	0.003	0.003	0.000	0.000	0.000	0.000
329	A	459	HOH	0	-0.374	-0.209	32.385	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	460	HOH	0	-0.051	-0.034	30.378	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	461	HOH	0	-0.017	-0.011	41.916	0.001	0.001	0.000	0.000	0.000	0.000
332	A	465	HOH	0	-0.085	-0.107	21.277	0.005	0.005	0.000	0.000	0.000	0.000
333	A	466	HOH	0	0.001	0.004	24.778	0.000	0.000	0.000	0.000	0.000	0.000
334	A	468	HOH	0	-0.008	-0.002	39.109	0.000	0.000	0.000	0.000	0.000	0.000
335	A	470	HOH	0	0.033	0.059	24.643	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	473	HOH	0	0.173	0.009	32.181	0.001	0.001	0.000	0.000	0.000	0.000
337	A	474	HOH	0	-0.074	-0.098	27.025	0.000	0.000	0.000	0.000	0.000	0.000
338	A	475	HOH	0	0.087	0.088	29.016	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	479	HOH	0	0.040	0.017	7.954	-0.086	-0.086	0.000	0.000	0.000	0.000
340	A	480	HOH	0	0.026	0.011	22.589	0.000	0.000	0.000	0.000	0.000	0.000
341	A	483	HOH	0	-0.035	-0.020	35.709	0.000	0.000	0.000	0.000	0.000	0.000
342	A	485	HOH	0	0.026	0.014	43.503	0.000	0.000	0.000	0.000	0.000	0.000
343	A	488	HOH	0	-0.001	-0.009	25.829	0.002	0.002	0.000	0.000	0.000	0.000
344	A	490	HOH	0	0.025	0.013	18.695	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	494	HOH	0	-0.043	-0.047	11.959	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PHE)