FMO DATABASE

FMODB ID: JM9J9

Calculation Name: 5RH4-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: (2r)-2-(6-chloro-9h-carbazol-2-yl)propanoic acid

ligand 3-letter code: UHG

PDB ID: 5RH4

Chain ID: A

ChEMBL ID:
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UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandCharge	UHG=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4441001.372158
FMO2-HF: Nuclear repulsion	4316420.75891
FMO2-HF: Total energy	-124580.613248
FMO2-MP2: Total energy	-124930.103888

3D Structure

Snapshot

Ligand structure

UHG

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.
-60.628	-65.500	53.243	-22.319	-26.053	-0.161

Interactive mode: IFIE and PIEDA for fragment #334(A:1001:UHG )

Summations of interaction energy for fragment #334(A:1001:UHG )

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.
-60.628	-65.5	53.243	-22.319	-26.053	0.161

Interaction energy analysis for fragmet #334(A:1001:UHG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.839 / q_NPA : -0.885

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].
1	A	1	SER	0	-0.005	0.002	44.458	-0.100	-0.100	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.023	43.442	0.028	0.028	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.006	36.825	0.129	0.129	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.956	0.965	36.906	-7.892	-7.892	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.896	0.960	32.022	-9.256	-9.256	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	-0.002	31.792	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.026	27.200	0.173	0.173	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.008	25.018	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	-0.002	26.452	0.094	0.094	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.031	23.245	0.298	0.298	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.034	22.145	0.537	0.537	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.871	0.934	19.965	-13.163	-13.163	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.034	16.995	0.870	0.870	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.912	17.627	12.681	12.681	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.006	18.572	0.208	0.208	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.022	13.516	0.672	0.672	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.029	13.523	1.363	1.363	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.001	11.208	-0.560	-0.560	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.005	14.576	-0.440	-0.440	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.014	10.417	0.715	0.715	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.018	13.425	-0.728	-0.728	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	0.001	13.330	0.760	0.760	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.002	15.269	-0.606	-0.606	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.015	18.666	-0.247	-0.247	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.002	17.420	-0.804	-0.804	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.014	-0.021	17.288	0.541	0.541	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.021	13.130	-0.591	-0.591	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.071	-0.040	15.168	-0.219	-0.219	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.041	0.015	11.096	0.969	0.969	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.007	10.281	-1.570	-1.570	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.014	8.905	1.307	1.307	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.000	8.695	-2.517	-2.517	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.872	8.199	29.618	29.618	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.901	6.056	33.626	33.626	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.012	2.596	2.088	3.151	0.343	-0.278	-1.127	-0.002
36	A	36	VAL	0	-0.016	-0.012	4.903	-4.382	-4.382	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.014	-0.013	5.396	5.675	5.675	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.008	7.287	-3.240	-3.240	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.020	9.711	1.952	1.952	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.861	0.902	10.434	-22.075	-22.075	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.052	11.468	-0.370	-0.370	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.029	0.013	11.380	-1.022	-1.022	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.070	-0.047	11.709	-0.739	-0.739	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.024	14.628	-0.393	-0.393	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	-0.001	18.071	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.023	-0.033	21.518	0.207	0.207	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.884	-0.911	24.045	11.583	11.583	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.817	-0.903	20.246	14.090	14.090	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.001	19.205	0.444	0.444	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.011	0.018	22.173	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.102	-0.067	23.792	-0.435	-0.435	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.047	18.292	-0.122	-0.122	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.030	-0.018	18.276	0.874	0.874	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.038	13.393	0.428	0.428	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.854	-0.934	12.025	26.196	26.196	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.942	14.100	15.922	15.922	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.047	15.727	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	-0.004	8.223	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.016	11.871	0.271	0.271	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.853	0.933	13.351	-16.030	-16.030	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.870	0.963	11.370	-18.374	-18.374	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.010	10.124	0.968	0.968	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.020	6.171	1.014	1.014	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.039	9.419	0.397	0.397	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.017	12.376	-0.802	-0.802	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.013	9.236	-0.444	-0.444	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	-0.011	11.314	0.278	0.278	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.017	9.213	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.050	-0.032	12.693	-0.543	-0.543	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.039	14.597	0.172	0.172	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.014	16.450	-0.609	-0.609	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	-0.015	20.200	0.196	0.196	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	-0.005	17.660	-0.311	-0.311	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.006	0.012	15.217	1.234	1.234	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.013	11.278	-0.130	-0.130	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.900	0.960	11.134	-18.130	-18.130	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.014	6.063	1.442	1.442	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.026	6.168	-1.803	-1.803	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.003	3.523	0.694	1.472	0.084	-0.362	-0.500	0.003
80	A	80	HIS	0	-0.048	-0.027	3.204	-2.707	-1.246	0.120	-0.396	-1.186	-0.001
81	A	81	SER	0	-0.041	-0.033	1.560	-24.498	-34.373	26.731	-10.345	-6.511	0.053
82	A	82	MET	0	0.005	0.017	3.917	-2.354	-2.155	0.001	-0.017	-0.183	0.000
83	A	83	GLN	0	0.015	0.013	5.292	11.863	11.863	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.022	7.168	-3.410	-3.410	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.042	-0.007	10.971	-0.724	-0.724	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.020	7.725	-1.844	-1.844	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.007	6.251	2.860	2.860	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.831	0.919	1.764	-133.076	-136.547	21.725	-8.798	-9.456	0.111
89	A	89	LEU	0	0.002	-0.016	2.823	0.040	1.264	1.210	-0.713	-1.721	-0.010
90	A	90	LYS	1	0.854	0.927	2.133	-46.598	-42.996	3.003	-1.513	-5.092	0.007
91	A	91	VAL	0	0.002	-0.016	3.511	-3.893	-3.746	0.026	0.103	-0.277	0.000
92	A	92	ASP	-1	-0.879	-0.947	7.304	21.062	21.062	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.050	-0.023	10.159	-1.805	-1.805	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.001	10.606	1.235	1.235	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.011	11.555	-2.899	-2.899	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.017	0.014	13.466	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.927	16.602	-15.169	-15.169	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.025	12.562	0.335	0.335	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.011	0.014	15.256	-0.815	-0.815	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.912	16.025	-12.373	-12.373	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.046	9.415	-0.357	-0.357	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.966	0.977	13.847	-15.086	-15.086	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.021	7.572	-1.384	-1.384	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.008	13.327	-0.459	-0.459	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.903	16.324	-17.754	-17.754	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.022	17.773	-0.708	-0.708	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.014	21.336	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.011	24.512	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.036	0.006	26.993	-0.286	-0.286	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.011	25.136	-0.168	-0.168	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.030	26.597	0.226	0.226	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	0.001	21.800	0.504	0.504	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.013	23.774	-0.554	-0.554	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.009	21.408	0.793	0.793	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.019	19.612	-0.610	-0.610	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.034	20.534	0.728	0.728	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.037	0.001	19.019	-0.334	-0.334	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.060	0.028	20.971	0.163	0.163	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	0.003	19.511	0.062	0.062	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.022	17.313	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.081	-0.027	18.066	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.017	20.621	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.043	22.743	-0.527	-0.527	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.000	25.148	-0.523	-0.523	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.003	24.540	0.526	0.526	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.011	25.097	-0.465	-0.465	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.010	26.501	0.731	0.731	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.002	25.536	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.013	27.462	0.065	0.065	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.028	0.022	21.854	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.713	0.807	26.144	-10.206	-10.206	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.010	28.083	0.478	0.478	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	-0.004	29.665	0.433	0.433	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.027	23.706	0.358	0.358	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.007	0.001	24.682	0.448	0.448	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.008	22.818	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.943	26.608	-9.705	-9.705	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	-0.002	26.231	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.027	26.487	-0.574	-0.574	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.035	-0.026	21.397	0.373	0.373	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.067	0.046	25.380	-0.232	-0.232	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.019	23.927	0.816	0.816	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.054	0.021	20.887	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.037	-0.026	20.087	0.585	0.585	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.036	0.000	17.171	0.285	0.285	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.078	0.024	14.277	0.180	0.180	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.022	14.839	0.250	0.250	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.019	13.888	0.370	0.370	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.020	17.233	-1.102	-1.102	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.031	18.210	1.068	1.068	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.007	-0.012	20.138	-1.281	-1.281	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.020	21.117	0.785	0.785	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.951	22.925	11.731	11.731	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.021	24.169	0.410	0.410	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.919	23.690	13.097	13.097	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.017	-0.001	18.823	0.928	0.928	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.003	17.535	-0.563	-0.563	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.010	16.942	1.224	1.224	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.011	13.980	-0.808	-0.808	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.001	0.012	15.458	0.632	0.632	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.011	0.024	17.240	0.023	0.023	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.044	0.048	10.717	0.592	0.592	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.005	15.734	0.149	0.149	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.004	0.006	13.274	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.007	0.007	18.210	-0.351	-0.351	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.857	-0.907	21.826	10.867	10.867	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.011	25.232	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.007	-0.013	27.729	-0.300	-0.300	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.029	30.896	-0.199	-0.199	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	0.027	30.418	-0.247	-0.247	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	0.002	28.498	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.030	23.821	0.385	0.385	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.031	0.012	22.549	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.003	18.567	0.265	0.265	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.001	13.789	-0.333	-0.333	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.844	13.421	21.990	21.990	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.031	10.390	0.666	0.666	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.957	-0.964	8.916	31.713	31.713	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.003	9.995	1.667	1.667	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.014	-0.015	11.784	-1.337	-1.337	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.004	14.865	-0.512	-0.512	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.014	17.903	-0.363	-0.363	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	-0.001	20.732	-0.417	-0.417	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.024	22.233	0.585	0.585	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.003	22.379	-0.146	-0.146	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.021	19.994	0.793	0.793	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.696	-0.783	15.430	18.849	18.849	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.891	0.953	19.159	-12.178	-12.178	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.012	0.005	22.023	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.021	25.045	-0.542	-0.542	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.022	-0.009	27.681	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.005	23.254	0.276	0.276	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.003	28.822	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.017	30.149	0.237	0.237	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.008	31.281	-0.327	-0.327	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.011	33.323	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.878	33.249	9.946	9.946	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.033	-0.048	34.656	-0.188	-0.188	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.011	34.933	0.194	0.194	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.029	-0.008	31.222	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.031	35.165	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.007	33.965	-0.172	-0.172	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	0.002	31.504	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.024	35.949	-0.143	-0.143	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.005	39.344	-0.188	-0.188	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	37.012	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.005	38.453	-0.148	-0.148	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.008	40.002	-0.175	-0.175	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.035	41.565	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.014	40.071	-0.121	-0.121	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.016	-0.009	42.189	-0.135	-0.135	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	-0.008	45.167	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.026	42.567	-0.148	-0.148	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.036	42.514	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.010	46.517	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.866	-0.930	47.989	6.380	6.380	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.978	0.966	49.069	-6.053	-6.053	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.023	50.234	-0.135	-0.135	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.004	47.362	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.013	49.481	0.030	0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.013	0.007	52.709	-0.149	-0.149	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.946	55.286	-5.225	-5.225	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.034	-0.008	54.560	-0.105	-0.105	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.058	-0.002	52.140	0.116	0.116	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.038	48.748	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.009	49.458	0.042	0.042	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.027	42.723	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.006	45.785	0.192	0.192	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.880	47.515	6.245	6.245	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.024	0.013	42.596	0.015	0.015	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.002	42.124	0.111	0.111	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.006	44.947	0.072	0.072	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.008	47.563	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.004	42.022	0.053	0.053	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.010	42.701	0.149	0.149	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.908	0.969	43.775	-6.396	-6.396	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.028	44.494	-0.097	-0.097	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	0.002	39.729	0.187	0.187	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.004	39.183	0.205	0.205	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.894	34.021	9.326	9.326	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.002	36.988	-0.212	-0.212	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.007	37.761	0.229	0.229	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	0.000	36.192	-0.154	-0.154	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.011	-0.037	38.945	-0.176	-0.176	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.920	34.278	9.107	9.107	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.008	-0.001	33.341	-0.198	-0.198	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.010	36.970	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.909	37.591	7.941	7.941	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.028	32.549	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.018	36.336	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.028	39.233	-0.213	-0.213	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.017	37.527	-0.216	-0.216	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.020	38.112	-0.145	-0.145	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.029	41.848	-0.225	-0.225	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.020	44.087	-0.193	-0.193	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.034	-0.011	42.312	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.052	-0.047	45.255	-0.176	-0.176	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.020	47.734	-0.165	-0.165	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	-0.001	48.010	-0.134	-0.134	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.060	47.242	0.203	0.203	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.024	42.404	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.009	45.521	0.031	0.031	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.877	47.834	6.141	6.141	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.011	44.595	-0.094	-0.094	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.038	44.761	0.084	0.084	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.020	46.633	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.014	48.729	-0.113	-0.113	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	0.003	42.628	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.865	0.936	47.118	-6.195	-6.195	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.942	49.063	5.918	5.918	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	0.005	47.246	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.022	44.260	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.090	-0.044	48.365	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.086	-0.048	51.857	-0.188	-0.188	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.019	50.230	-0.077	-0.077	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.011	46.437	-0.088	-0.088	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.026	51.253	-0.097	-0.097	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.013	52.685	-0.096	-0.096	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.856	0.945	52.295	-5.920	-5.920	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.002	47.550	0.077	0.077	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	0.001	44.967	-0.114	-0.114	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.036	-0.017	41.849	0.160	0.160	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.004	43.171	0.151	0.151	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	-0.022	41.270	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.005	44.005	-0.157	-0.157	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.013	39.667	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.017	42.380	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.773	-0.821	37.739	8.506	8.506	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.817	35.180	9.193	9.193	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.800	-0.879	30.978	10.582	10.582	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.005	32.352	0.209	0.209	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.017	29.344	-0.264	-0.264	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.009	32.734	-0.138	-0.138	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.013	30.111	-0.153	-0.153	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.806	30.046	10.482	10.482	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	-0.001	32.663	-0.156	-0.156	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.054	0.029	35.211	-0.188	-0.188	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.967	28.549	-10.755	-10.755	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.032	34.268	-0.354	-0.354	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.041	36.141	-0.245	-0.245	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.054	36.865	-0.152	-0.152	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.006	36.701	-0.101	-0.101	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.040	31.198	0.033	0.033	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.930	-0.958	29.851	10.500	10.500	0.000	0.000	0.000	0.000
305	A	1103	HOH	0	0.005	-0.025	35.559	0.112	0.112	0.000	0.000	0.000	0.000
306	A	1114	HOH	0	-0.008	-0.028	17.982	0.309	0.309	0.000	0.000	0.000	0.000
307	A	1120	HOH	0	-0.019	-0.027	12.876	0.097	0.097	0.000	0.000	0.000	0.000
308	A	1121	HOH	0	-0.056	-0.052	18.445	-0.341	-0.341	0.000	0.000	0.000	0.000
309	A	1122	HOH	0	-0.029	-0.023	10.677	-0.580	-0.580	0.000	0.000	0.000	0.000
310	A	1153	HOH	0	-0.049	-0.029	17.117	0.111	0.111	0.000	0.000	0.000	0.000
311	A	1154	HOH	0	-0.042	-0.030	51.386	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	1156	HOH	0	-0.004	0.002	13.868	0.183	0.183	0.000	0.000	0.000	0.000
313	A	1162	HOH	0	-0.023	-0.036	31.100	0.031	0.031	0.000	0.000	0.000	0.000
314	A	1165	HOH	0	-0.037	-0.042	28.672	0.028	0.028	0.000	0.000	0.000	0.000
315	A	1170	HOH	0	-0.058	-0.050	30.562	0.054	0.054	0.000	0.000	0.000	0.000
316	A	1181	HOH	0	-0.040	-0.041	14.587	0.121	0.121	0.000	0.000	0.000	0.000
317	A	1201	HOH	0	0.032	0.018	11.134	0.188	0.188	0.000	0.000	0.000	0.000
318	A	1202	HOH	0	-0.007	-0.024	11.164	0.606	0.606	0.000	0.000	0.000	0.000
319	A	1211	HOH	0	-0.020	-0.018	16.421	-0.437	-0.437	0.000	0.000	0.000	0.000
320	A	1225	HOH	0	-0.006	-0.002	7.321	2.370	2.370	0.000	0.000	0.000	0.000
321	A	1226	HOH	0	-0.022	-0.048	36.578	0.100	0.100	0.000	0.000	0.000	0.000
322	A	1236	HOH	0	-0.011	-0.007	31.562	-0.155	-0.155	0.000	0.000	0.000	0.000
323	A	1246	HOH	0	-0.023	-0.030	14.239	0.631	0.631	0.000	0.000	0.000	0.000
324	A	1247	HOH	0	-0.021	-0.017	51.690	0.023	0.023	0.000	0.000	0.000	0.000
325	A	1248	HOH	0	-0.018	-0.027	22.190	0.159	0.159	0.000	0.000	0.000	0.000
326	A	1255	HOH	0	-0.009	-0.014	32.835	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	1262	HOH	0	-0.011	-0.047	17.032	-0.425	-0.425	0.000	0.000	0.000	0.000
328	A	1277	HOH	0	-0.013	-0.015	42.151	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	1285	HOH	0	0.003	-0.004	18.558	0.385	0.385	0.000	0.000	0.000	0.000
330	A	1293	HOH	0	0.005	-0.008	16.554	0.410	0.410	0.000	0.000	0.000	0.000
331	A	1309	HOH	0	0.016	0.004	36.214	0.020	0.020	0.000	0.000	0.000	0.000
332	A	1329	HOH	0	0.033	0.019	47.532	0.036	0.036	0.000	0.000	0.000	0.000
333	A	1335	HOH	0	-0.010	-0.009	12.910	-0.334	-0.334	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:1001:UHG )