FMO DATABASE

FMODB ID: Z28KN

Calculation Name: 5RH4-A-Xray170

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: 2020-11-02

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	OptH
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	-4439344.433672
FMO2-HF: Nuclear repulsion	4314764.518973
FMO2-HF: Total energy	-124579.914698
FMO2-MP2: Total energy	-124929.354925

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.
-28.675	-24.784	37.740	-15.838	-25.792	-0.092

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.
-28.675	-24.784	37.74	-15.838	-25.792	0.092

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 : -0.909 / q_NPA : -0.940

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	-0.001	0.003	44.825	-0.026	-0.026	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.045	-0.019	43.898	0.032	0.032	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.006	37.457	0.122	0.122	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.962	37.185	-7.851	-7.851	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.919	0.972	32.600	-8.992	-8.992	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.000	32.247	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.024	27.580	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.011	25.536	-0.222	-0.222	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	-0.002	26.948	0.086	0.086	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.001	-0.034	23.602	0.288	0.288	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.028	22.679	0.522	0.522	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.934	0.966	20.552	-12.822	-12.822	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.035	17.478	0.846	0.846	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.909	18.136	12.556	12.556	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.018	19.162	0.216	0.216	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.028	14.027	0.741	0.741	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.019	13.984	1.351	1.351	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.003	11.454	-0.521	-0.521	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.020	0.007	14.812	-0.639	-0.639	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.014	10.335	0.794	0.794	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.011	-0.011	13.251	-0.686	-0.686	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	-0.002	12.561	0.727	0.727	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.033	-0.012	14.656	-0.639	-0.639	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.014	18.017	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.003	16.986	-0.833	-0.833	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	0.014	16.955	0.892	0.892	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.016	12.932	-0.627	-0.627	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.034	15.154	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.041	0.012	11.181	0.887	0.887	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.004	10.502	-1.496	-1.496	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.016	9.305	1.085	1.085	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.002	9.297	-2.495	-2.495	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.873	8.537	28.995	28.995	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.870	-0.930	6.261	35.134	35.134	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.007	3.167	3.561	4.507	0.057	-0.216	-0.787	0.000
36	A	36	VAL	0	-0.014	-0.012	5.322	-4.848	-4.848	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.014	-0.013	5.513	5.098	5.098	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.005	-0.012	7.421	-2.928	-2.928	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.024	9.397	1.747	1.747	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.888	10.384	-21.097	-21.097	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.070	-0.042	11.316	-0.381	-0.381	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.005	10.958	-0.932	-0.932	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.051	11.344	-0.572	-0.572	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.019	14.415	-0.344	-0.344	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.051	0.050	17.881	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.021	-0.025	21.343	0.133	0.133	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.914	-0.957	23.873	11.399	11.399	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.832	-0.919	19.960	13.893	13.893	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.002	19.109	0.423	0.423	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.010	0.016	22.047	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.096	-0.057	23.583	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.040	0.054	18.084	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.008	0.019	17.639	1.009	1.009	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.038	13.080	0.444	0.444	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.879	-0.944	11.687	26.076	26.076	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.922	-0.969	13.836	16.193	16.193	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.043	15.251	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	-0.007	7.675	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.019	11.585	0.403	0.403	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.859	0.933	13.354	-15.945	-15.945	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.891	0.966	11.134	-18.173	-18.173	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.043	0.015	9.859	0.981	0.981	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.053	0.032	5.661	1.270	1.270	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.041	8.815	0.367	0.367	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.012	11.712	-0.984	-0.984	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.012	8.517	-0.536	-0.536	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	-0.002	10.826	0.394	0.394	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.018	8.964	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	-0.013	12.413	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.036	14.997	0.129	0.129	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.011	16.702	-0.596	-0.596	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.025	20.254	0.182	0.182	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.005	17.316	-0.294	-0.294	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.033	-0.013	14.904	1.182	1.182	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.017	11.216	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.979	11.125	-18.545	-18.545	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.016	5.728	1.591	1.591	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.025	5.962	-2.042	-2.042	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.003	3.086	0.287	1.452	0.647	-0.806	-1.006	0.008
80	A	80	HIS	0	-0.043	-0.038	2.480	-3.810	-1.895	1.404	-0.831	-2.488	-0.004
81	A	81	SER	0	-0.038	-0.029	1.644	-27.132	-33.499	22.044	-8.245	-7.431	0.057
82	A	82	MET	0	0.034	0.041	3.390	-2.704	-2.736	-0.001	0.253	-0.219	0.000
83	A	83	GLN	0	0.020	0.018	5.751	6.640	6.640	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.028	7.559	-3.020	-3.020	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.044	-0.020	11.351	-0.495	-0.495	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.020	7.440	-1.628	-1.628	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.007	0.005	6.191	2.644	2.644	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.958	2.175	-86.212	-83.063	4.706	-3.460	-4.395	0.034
89	A	89	LEU	0	0.007	-0.012	2.467	3.763	2.108	5.139	-0.825	-2.659	-0.014
90	A	90	LYS	1	0.887	0.962	2.450	-54.748	-50.249	3.729	-1.731	-6.497	0.011
91	A	91	VAL	0	-0.010	-0.020	3.699	-4.492	-4.221	0.015	0.023	-0.310	0.000
92	A	92	ASP	-1	-0.895	-0.955	7.423	22.080	22.080	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.017	10.154	-1.931	-1.931	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.001	10.477	1.260	1.260	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.016	11.436	-2.947	-2.947	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.011	0.014	13.442	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.905	0.954	16.701	-14.737	-14.737	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.023	12.817	0.240	0.240	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.018	15.512	-0.820	-0.820	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.893	0.929	16.096	-12.384	-12.384	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.038	-0.035	9.749	-0.214	-0.214	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.965	0.978	14.306	-15.038	-15.038	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.021	0.024	8.277	-1.045	-1.045	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.011	13.980	-0.422	-0.422	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.917	17.129	-16.851	-16.851	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.027	18.598	-0.653	-0.653	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.040	0.010	22.139	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.009	25.352	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.001	27.832	-0.269	-0.269	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.021	25.883	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.036	27.316	0.221	0.221	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.003	22.134	0.471	0.471	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.004	24.176	-0.486	-0.486	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.009	21.587	0.754	0.754	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.018	19.907	-0.584	-0.584	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.033	0.031	20.756	0.702	0.702	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.015	19.179	-0.303	-0.303	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.031	20.996	0.149	0.149	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.005	19.470	0.083	0.083	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.024	17.453	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.085	-0.029	18.198	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.023	-0.019	20.916	-0.156	-0.156	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.084	-0.043	23.008	-0.529	-0.529	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.000	25.376	-0.508	-0.508	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.002	25.156	0.504	0.504	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.010	0.009	24.892	-0.470	-0.470	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.039	0.035	26.788	0.673	0.673	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.005	25.713	-0.233	-0.233	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.011	27.859	0.055	0.055	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.025	22.295	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.830	26.562	-9.963	-9.963	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.011	28.584	0.457	0.457	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	0.003	29.934	0.404	0.404	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.028	24.556	0.339	0.339	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.012	24.711	0.426	0.426	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	-0.007	23.079	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.957	26.595	-9.385	-9.385	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.008	26.242	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.073	-0.038	26.523	-0.417	-0.417	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.022	21.415	0.379	0.379	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.042	25.302	-0.233	-0.233	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.041	0.017	23.661	0.744	0.744	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.014	20.658	-0.248	-0.248	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.022	19.964	0.585	0.585	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.041	0.000	16.782	0.263	0.263	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.081	0.022	14.216	0.219	0.219	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.026	14.934	0.258	0.258	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.019	14.179	0.306	0.306	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.018	17.460	-1.023	-1.023	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.028	18.560	0.997	0.997	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	-0.001	20.569	-1.231	-1.231	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.013	21.590	0.752	0.752	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.951	23.331	11.241	11.241	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.035	0.013	24.514	0.364	0.364	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.930	23.684	12.799	12.799	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.067	-0.032	19.275	0.956	0.956	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	-0.009	17.839	-0.543	-0.543	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.009	17.353	1.206	1.206	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.006	14.405	-0.753	-0.753	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.015	0.001	16.115	0.498	0.498	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.031	0.015	17.482	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.044	0.049	10.992	0.580	0.580	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.016	15.783	0.113	0.113	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.012	0.002	13.052	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.001	0.009	17.942	-0.279	-0.279	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.869	-0.921	21.506	10.656	10.656	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.016	25.139	-0.066	-0.066	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.006	-0.015	27.406	-0.282	-0.282	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.048	-0.030	30.596	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.030	30.170	-0.241	-0.241	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.004	28.256	0.020	0.020	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.022	-0.017	23.660	0.379	0.379	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.025	0.008	22.155	-0.123	-0.123	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	-0.001	18.365	0.261	0.261	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.001	13.758	-0.334	-0.334	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.756	-0.867	14.259	20.901	20.901	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.032	-0.042	10.502	0.555	0.555	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.959	-0.962	9.789	28.425	28.425	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.002	10.592	1.414	1.414	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.001	-0.004	11.967	-1.283	-1.283	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.001	15.291	-0.468	-0.468	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.025	18.248	-0.353	-0.353	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.032	-0.008	21.176	-0.370	-0.370	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.025	22.643	0.546	0.546	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.045	-0.004	22.122	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.007	19.997	0.718	0.718	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.823	15.461	18.085	18.085	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.887	0.943	19.089	-11.788	-11.788	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.008	0.003	21.991	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.018	24.955	-0.504	-0.504	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.032	-0.019	27.659	0.015	0.015	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.008	0.008	23.208	0.220	0.220	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.002	28.719	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.033	0.019	30.002	0.226	0.226	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.005	31.057	-0.312	-0.312	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.011	33.347	0.013	0.013	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.827	-0.895	33.279	9.761	9.761	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.050	-0.055	34.799	-0.188	-0.188	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.005	0.003	35.353	0.188	0.188	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.006	31.792	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.042	35.963	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.004	34.785	-0.167	-0.167	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.012	32.248	-0.112	-0.112	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.021	36.694	-0.146	-0.146	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.006	40.089	-0.180	-0.180	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.018	37.720	-0.148	-0.148	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	0.003	39.092	-0.141	-0.141	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.007	40.678	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.036	42.269	-0.139	-0.139	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	40.698	-0.115	-0.115	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.003	42.808	-0.125	-0.125	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.024	-0.008	45.792	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.025	43.208	-0.139	-0.139	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.044	42.930	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.001	0.009	47.071	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.844	-0.918	48.280	6.301	6.301	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.953	49.706	-5.936	-5.936	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.024	50.429	-0.138	-0.138	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.006	-0.001	47.907	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.020	50.248	0.025	0.025	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.008	53.421	-0.132	-0.132	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.944	56.025	-5.161	-5.161	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.011	55.267	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.013	52.764	0.115	0.115	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.027	49.564	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.025	50.311	0.043	0.043	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.026	43.376	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.005	46.644	0.214	0.214	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.888	48.385	6.135	6.135	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.022	0.009	43.308	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.053	0.009	42.955	0.111	0.111	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	0.004	45.814	0.075	0.075	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.007	48.238	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.006	42.847	0.051	0.051	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.013	43.564	0.154	0.154	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.915	0.969	44.506	-6.254	-6.254	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.027	44.911	-0.098	-0.098	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.013	0.006	40.063	0.118	0.118	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.002	39.777	0.183	0.183	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.896	-0.913	34.749	9.150	9.150	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.001	0.015	37.725	-0.211	-0.211	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.011	38.621	0.214	0.214	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.003	37.101	-0.153	-0.153	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.027	39.791	-0.176	-0.176	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.835	-0.908	34.634	9.023	9.023	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.010	34.238	-0.180	-0.180	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.023	37.768	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.917	38.244	7.828	7.828	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.029	33.498	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.022	37.068	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.025	39.954	-0.202	-0.202	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.015	38.227	-0.211	-0.211	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.023	38.882	-0.140	-0.140	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.020	42.500	-0.214	-0.214	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.021	44.741	-0.186	-0.186	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.032	-0.012	42.917	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.046	45.807	-0.173	-0.173	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.025	48.364	-0.158	-0.158	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.001	48.663	-0.129	-0.129	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.044	47.950	0.190	0.190	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.025	43.313	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.020	46.276	0.029	0.029	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.821	-0.898	48.620	6.017	6.017	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.027	0.010	45.409	-0.094	-0.094	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.031	45.534	0.076	0.076	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.017	0.021	47.424	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	-0.005	49.543	-0.102	-0.102	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	0.001	43.496	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.936	47.895	-6.052	-6.052	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.934	-0.983	49.870	5.772	5.772	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.006	47.786	-0.050	-0.050	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.021	44.902	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.080	-0.039	48.883	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.016	52.374	-0.138	-0.138	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.002	0.020	50.442	-0.068	-0.068	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.003	-0.008	47.301	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.043	51.398	-0.068	-0.068	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.007	52.808	-0.094	-0.094	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.960	52.489	-5.796	-5.796	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.010	-0.014	47.763	0.107	0.107	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.018	45.314	-0.118	-0.118	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.026	-0.014	42.189	0.159	0.159	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.002	43.467	0.149	0.149	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.040	41.563	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.014	44.217	-0.155	-0.155	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.013	39.946	-0.099	-0.099	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.012	42.676	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.833	37.970	8.337	8.337	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.835	35.314	8.975	8.975	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.834	-0.911	31.295	10.289	10.289	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.006	32.770	0.187	0.187	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.019	30.057	-0.281	-0.281	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.010	33.432	-0.134	-0.134	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.013	31.111	-0.136	-0.136	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.776	-0.848	30.689	10.222	10.222	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.002	33.264	-0.145	-0.145	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.025	35.767	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.934	0.977	28.952	-10.543	-10.543	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.003	-0.016	34.783	-0.314	-0.314	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.044	36.639	-0.233	-0.233	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.036	37.230	-0.151	-0.151	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.007	37.106	-0.094	-0.094	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.066	-0.037	31.400	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.938	-0.964	30.133	10.349	10.349	0.000	0.000	0.000	0.000
305	A	1103	HOH	0	-0.008	-0.042	35.809	0.066	0.066	0.000	0.000	0.000	0.000
306	A	1114	HOH	0	-0.004	-0.026	18.344	0.265	0.265	0.000	0.000	0.000	0.000
307	A	1120	HOH	0	-0.015	-0.023	12.509	0.115	0.115	0.000	0.000	0.000	0.000
308	A	1121	HOH	0	-0.057	-0.056	18.734	-0.325	-0.325	0.000	0.000	0.000	0.000
309	A	1122	HOH	0	-0.036	-0.036	10.180	-0.523	-0.523	0.000	0.000	0.000	0.000
310	A	1153	HOH	0	-0.036	-0.028	17.080	0.119	0.119	0.000	0.000	0.000	0.000
311	A	1154	HOH	0	-0.049	-0.042	52.272	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	1156	HOH	0	-0.043	-0.033	14.295	0.016	0.016	0.000	0.000	0.000	0.000
313	A	1162	HOH	0	-0.021	-0.030	31.735	0.018	0.018	0.000	0.000	0.000	0.000
314	A	1165	HOH	0	-0.023	-0.025	28.586	0.056	0.056	0.000	0.000	0.000	0.000
315	A	1170	HOH	0	-0.056	-0.036	31.444	0.020	0.020	0.000	0.000	0.000	0.000
316	A	1181	HOH	0	-0.033	-0.043	14.735	0.024	0.024	0.000	0.000	0.000	0.000
317	A	1201	HOH	0	0.058	0.039	11.302	0.439	0.439	0.000	0.000	0.000	0.000
318	A	1202	HOH	0	-0.001	-0.021	11.104	0.626	0.626	0.000	0.000	0.000	0.000
319	A	1211	HOH	0	-0.024	-0.020	16.811	-0.414	-0.414	0.000	0.000	0.000	0.000
320	A	1225	HOH	0	-0.003	-0.004	7.520	1.945	1.945	0.000	0.000	0.000	0.000
321	A	1226	HOH	0	-0.010	-0.032	37.149	0.096	0.096	0.000	0.000	0.000	0.000
322	A	1236	HOH	0	-0.009	-0.010	32.135	-0.150	-0.150	0.000	0.000	0.000	0.000
323	A	1246	HOH	0	0.008	0.008	14.685	0.616	0.616	0.000	0.000	0.000	0.000
324	A	1247	HOH	0	-0.004	-0.005	52.613	0.023	0.023	0.000	0.000	0.000	0.000
325	A	1248	HOH	0	-0.004	-0.005	21.981	0.154	0.154	0.000	0.000	0.000	0.000
326	A	1255	HOH	0	0.003	-0.007	33.753	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	1262	HOH	0	0.017	-0.004	17.444	-0.357	-0.357	0.000	0.000	0.000	0.000
328	A	1277	HOH	0	0.025	0.017	42.670	-0.080	-0.080	0.000	0.000	0.000	0.000
329	A	1285	HOH	0	0.008	0.003	18.895	0.372	0.372	0.000	0.000	0.000	0.000
330	A	1293	HOH	0	0.009	-0.001	16.932	0.293	0.293	0.000	0.000	0.000	0.000
331	A	1309	HOH	0	0.024	0.016	36.673	0.012	0.012	0.000	0.000	0.000	0.000
332	A	1329	HOH	0	0.033	0.018	47.781	0.023	0.023	0.000	0.000	0.000	0.000
333	A	1335	HOH	0	-0.009	-0.004	12.126	-0.465	-0.465	0.000	0.000	0.000	0.000

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