FMO DATABASE

FMODB ID: M3RVZ

Calculation Name: 7NTT-B-Xray89

Preferred Name:

Target Type:

Ligand Name: formic acid

ligand 3-letter code: FMT

PDB ID: 7NTT

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4513465.21659
FMO2-HF: Nuclear repulsion	4387598.59457
FMO2-HF: Total energy	-125866.62202
FMO2-MP2: Total energy	-126220.635095

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(B:1:SER)

Summations of interaction energy for fragment #1(B:1:SER)

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.
-4.422	-0.924	0.489	-1.932	-2.053	-0.008

Interaction energy analysis for fragmet #1(B:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.009

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	B	3	PHE	0	0.002	-0.012	3.789	-2.729	-0.931	0.004	-0.980	-0.821	0.004
4	B	4	ARG	1	0.955	0.973	6.618	1.420	1.420	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.918	0.961	9.779	0.357	0.357	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.024	-0.008	8.259	0.027	0.027	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.032	0.041	13.231	0.072	0.072	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.013	-0.008	15.624	-0.078	-0.078	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.003	-0.005	16.174	0.026	0.026	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.037	0.007	18.660	0.018	0.018	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.032	0.029	22.125	0.029	0.029	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.816	0.890	23.187	0.265	0.265	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.034	0.027	25.087	0.022	0.022	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.858	-0.912	24.049	-0.270	-0.270	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.069	-0.025	28.154	0.015	0.015	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.031	-0.016	30.118	0.015	0.015	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.044	0.014	30.202	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.002	-0.001	33.085	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.024	-0.009	36.787	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.011	-0.018	39.146	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.014	-0.008	41.935	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.040	-0.005	45.055	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.011	0.000	48.043	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.006	-0.011	49.134	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.038	-0.003	43.775	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.006	0.005	40.486	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.059	-0.019	38.401	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.041	-0.022	34.528	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.021	0.005	36.596	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.006	0.004	31.178	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.018	-0.006	35.019	0.006	0.006	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.020	0.011	32.057	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.780	-0.877	36.093	-0.106	-0.106	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.867	-0.910	38.724	-0.085	-0.085	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.019	0.010	40.248	0.006	0.006	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.016	-0.017	38.820	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.050	-0.035	36.715	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.018	0.001	37.553	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.034	0.022	37.322	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.859	0.912	39.947	0.075	0.075	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.064	-0.052	39.263	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.025	0.012	42.642	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.060	-0.041	44.225	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.088	-0.026	46.432	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.022	0.001	47.206	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.020	-0.030	46.555	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.938	-0.957	47.938	-0.050	-0.050	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.789	-0.874	49.882	-0.058	-0.058	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.008	0.007	43.116	0.001	0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.008	0.016	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.103	-0.060	49.640	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.025	0.046	47.417	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.006	-0.011	50.710	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.057	-0.026	45.203	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.772	-0.857	50.319	-0.059	-0.059	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.852	-0.924	52.912	-0.046	-0.046	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.055	-0.038	50.723	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.018	-0.009	49.046	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.003	0.018	52.248	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.868	0.944	55.478	0.048	0.048	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.849	0.952	50.619	0.063	0.063	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.026	0.007	53.937	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.029	0.015	51.160	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.070	0.047	50.681	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.058	-0.022	52.075	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.036	0.019	46.506	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.032	-0.014	46.661	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.045	0.014	41.268	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.035	-0.008	41.312	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.058	0.031	37.623	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.001	-0.003	37.184	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.007	-0.008	37.758	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.038	-0.003	40.447	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.030	0.025	42.283	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.003	-0.001	40.334	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.885	0.938	44.918	0.070	0.070	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.009	0.009	46.186	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.060	-0.048	48.495	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.009	0.006	49.337	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.019	-0.003	47.709	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.037	0.002	46.728	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.001	0.023	45.685	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.006	0.017	40.991	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.033	-0.015	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.010	0.009	40.384	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.014	0.000	37.806	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.013	-0.008	41.171	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.887	0.943	41.060	0.080	0.080	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.013	-0.021	42.894	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.838	0.918	43.618	0.073	0.073	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.022	0.002	42.250	0.003	0.003	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.891	-0.945	45.553	-0.075	-0.075	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.028	-0.016	41.923	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.010	-0.003	40.135	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.011	-0.016	33.909	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.007	0.000	36.385	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.904	0.965	31.379	0.159	0.159	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.029	0.024	31.316	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.032	0.003	27.949	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.876	0.907	28.540	0.161	0.161	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.048	-0.040	28.519	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.938	0.966	27.265	0.165	0.165	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.030	0.026	30.150	-0.012	-0.012	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.012	-0.015	27.112	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.814	0.890	30.474	0.095	0.095	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.044	-0.019	25.562	0.003	0.003	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.042	0.012	27.125	0.012	0.012	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.039	0.017	26.736	-0.015	-0.015	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.022	-0.004	24.122	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.056	-0.018	22.054	-0.034	-0.034	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.009	-0.021	17.679	0.012	0.012	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.008	-0.003	20.735	0.009	0.009	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.011	0.015	19.077	-0.034	-0.034	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.022	0.014	21.265	0.029	0.029	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.006	0.010	23.687	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.056	0.045	25.746	0.023	0.023	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.039	-0.007	28.116	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.025	0.009	30.637	0.011	0.011	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.011	-0.011	34.498	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.047	0.027	35.081	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.054	-0.017	32.517	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.009	-0.015	27.265	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.076	-0.036	27.967	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.011	-0.003	23.812	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.015	-0.006	19.273	0.017	0.017	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.008	0.005	19.336	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.010	0.011	16.294	0.025	0.025	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.067	-0.018	19.024	0.020	0.020	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.039	0.013	21.066	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.004	0.035	22.594	0.014	0.014	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.735	0.836	23.358	0.140	0.140	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.011	0.010	26.435	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.040	0.018	29.444	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.021	-0.009	30.701	0.005	0.005	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.004	-0.004	30.793	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.008	-0.008	26.463	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.881	0.942	25.461	0.139	0.139	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.021	0.009	25.193	-0.020	-0.020	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.035	-0.020	26.215	0.010	0.010	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.021	-0.017	27.955	-0.012	-0.012	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.056	0.044	31.280	0.011	0.011	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.060	0.017	34.333	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.044	0.033	37.014	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.005	0.001	32.065	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.029	0.002	33.432	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.049	0.005	35.100	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.053	-0.025	29.600	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.007	-0.003	28.309	0.007	0.007	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.035	-0.027	25.689	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.013	-0.029	21.806	0.017	0.017	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.019	-0.002	20.343	-0.054	-0.054	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.053	-0.020	20.064	0.028	0.028	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.933	-0.952	19.560	-0.253	-0.253	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.058	0.012	19.975	0.032	0.032	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.773	-0.863	21.116	-0.198	-0.198	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.038	-0.006	24.219	0.019	0.019	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.009	0.009	24.421	-0.021	-0.021	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.016	-0.010	25.087	0.027	0.027	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.050	0.021	26.033	-0.018	-0.018	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.006	0.002	26.271	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.020	0.013	28.133	0.011	0.011	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.025	0.036	29.986	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.025	0.012	31.365	0.004	0.004	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.023	-0.005	33.118	0.008	0.008	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.005	0.005	35.660	0.006	0.006	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.884	-0.922	34.028	-0.122	-0.122	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.020	0.020	35.918	0.008	0.008	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.022	-0.007	37.469	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.023	-0.015	35.802	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.010	0.017	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.049	-0.012	30.761	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.028	-0.024	30.229	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.050	0.021	32.083	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.019	-0.007	33.662	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.038	-0.010	34.426	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.738	-0.850	32.655	-0.115	-0.115	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.005	-0.005	31.344	0.005	0.005	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.886	-0.904	34.955	-0.084	-0.084	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.026	0.017	37.207	0.006	0.006	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.028	-0.025	37.626	0.009	0.009	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.042	0.001	36.417	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.073	-0.011	30.505	0.004	0.004	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.045	0.012	34.503	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.036	-0.004	36.328	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.007	0.017	34.566	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.033	0.020	39.759	0.001	0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.702	-0.776	41.326	-0.079	-0.079	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.915	0.954	42.638	0.056	0.056	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.013	0.006	43.860	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.029	-0.019	44.174	0.005	0.005	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.015	-0.007	43.506	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.008	-0.007	40.623	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.014	0.024	40.058	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.035	0.024	34.844	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.009	-0.016	35.865	0.005	0.005	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.033	0.007	34.017	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.847	-0.918	29.034	-0.110	-0.110	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.014	-0.030	29.213	0.006	0.006	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.013	-0.005	22.889	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.033	-0.013	22.339	0.013	0.013	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.019	-0.025	21.832	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.026	0.008	20.460	0.004	0.004	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.019	0.012	18.190	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.001	0.016	16.851	-0.022	-0.022	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.001	0.003	16.526	0.008	0.008	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.026	0.019	14.934	0.020	0.020	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.010	-0.005	12.173	0.008	0.008	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.029	0.016	11.747	0.017	0.017	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.018	-0.035	12.139	0.059	0.059	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.014	0.006	8.633	0.070	0.070	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.002	-0.003	7.281	0.027	0.027	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.002	0.002	8.102	0.226	0.226	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.048	-0.018	5.361	0.219	0.219	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.067	-0.046	2.719	-2.537	-0.817	0.486	-0.948	-1.258	-0.012
215	B	215	GLY	0	0.015	0.016	4.615	0.790	0.770	-0.001	-0.004	0.026	0.000
216	B	216	ASP	-1	-0.821	-0.897	7.728	0.482	0.482	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.871	0.908	10.100	-0.872	-0.872	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.019	-0.011	13.199	-0.062	-0.062	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.021	0.012	12.655	-0.027	-0.027	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.007	0.027	14.297	-0.032	-0.032	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.001	0.005	18.154	0.008	0.008	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.937	0.966	21.976	-0.155	-0.155	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.053	-0.024	24.648	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.061	0.000	24.711	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.053	-0.057	26.172	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.030	0.026	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.095	0.037	27.542	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.014	-0.014	30.188	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.836	-0.878	31.177	0.032	0.032	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.059	0.028	24.503	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.017	-0.006	29.129	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.029	0.000	30.958	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.015	-0.003	28.509	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.022	0.004	28.061	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.012	-0.003	29.246	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.896	0.965	32.377	-0.011	-0.011	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.026	-0.021	28.184	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.031	0.001	28.979	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.021	0.011	21.783	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.824	-0.868	26.872	-0.067	-0.067	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.030	-0.006	27.708	0.004	0.004	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.005	0.003	23.582	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.029	-0.005	27.562	0.008	0.008	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.039	-0.005	27.348	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.849	-0.917	27.101	-0.048	-0.048	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.001	0.008	23.960	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.026	-0.011	22.726	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.855	-0.919	22.678	-0.019	-0.019	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.017	-0.008	19.918	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.040	-0.015	17.556	-0.018	-0.018	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.041	0.035	18.174	0.015	0.015	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.017	-0.023	16.261	0.023	0.023	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.008	0.010	12.062	0.019	0.019	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.044	-0.029	14.595	0.045	0.045	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.028	-0.019	17.170	0.032	0.032	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.048	-0.017	10.781	0.084	0.084	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.027	-0.029	11.267	0.056	0.056	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.005	0.020	13.675	0.041	0.041	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.025	0.000	14.610	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.076	0.060	18.110	-0.027	-0.027	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.061	0.022	20.118	0.006	0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.005	-0.002	21.360	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.802	-0.887	21.277	0.099	0.099	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.030	0.009	14.585	0.014	0.014	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.083	-0.045	19.781	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.016	0.022	22.927	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.002	-0.027	19.221	0.003	0.003	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.026	-0.014	20.180	0.000	0.000	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.868	0.937	21.627	-0.046	-0.046	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.860	-0.942	23.698	0.066	0.066	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.019	0.002	18.323	0.001	0.001	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.055	-0.024	22.933	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.099	-0.044	25.692	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.084	-0.050	25.819	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.030	0.033	24.899	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.014	-0.013	17.586	0.007	0.007	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.082	-0.042	21.468	0.019	0.019	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.003	0.005	22.672	0.012	0.012	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.868	0.957	16.981	-0.188	-0.188	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.001	-0.010	14.879	-0.011	-0.011	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.016	-0.003	12.301	0.074	0.074	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.003	0.003	6.902	-0.091	-0.091	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.041	-0.010	10.259	-0.122	-0.122	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.014	-0.018	12.820	-0.033	-0.033	0.000	0.000	0.000	0.000
285	B	285	ALA	0	-0.007	-0.014	15.604	0.049	0.049	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.034	-0.014	18.390	0.012	0.012	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.005	-0.017	17.684	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.856	-0.897	14.635	-0.248	-0.248	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.746	-0.840	17.465	-0.147	-0.147	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.751	-0.855	18.074	-0.265	-0.265	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.021	0.000	11.839	-0.056	-0.056	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.008	0.001	15.648	0.050	0.050	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.047	-0.001	15.041	-0.047	-0.047	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.020	0.015	14.561	-0.019	-0.019	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.706	-0.786	13.504	-0.438	-0.438	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.004	0.002	9.891	-0.156	-0.156	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.029	0.010	9.494	-0.107	-0.107	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.843	0.916	10.535	0.530	0.530	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.027	-0.031	6.404	-0.325	-0.325	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.043	-0.022	5.672	-0.532	-0.532	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.028	-0.007	6.762	0.253	0.253	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.023	0.008	8.774	0.087	0.087	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.036	-0.018	9.299	0.105	0.105	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.041	-0.018	12.365	-0.097	-0.097	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.026	-0.025	14.732	0.042	0.042	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.856	-0.908	18.262	-0.256	-0.256	0.000	0.000	0.000	0.000
307	B	502	HOH	0	-0.016	-0.022	22.910	0.010	0.010	0.000	0.000	0.000	0.000
308	B	509	HOH	0	-0.031	-0.031	15.519	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	510	HOH	0	0.028	0.014	23.209	0.004	0.004	0.000	0.000	0.000	0.000
310	B	512	HOH	0	-0.008	-0.016	23.827	0.007	0.007	0.000	0.000	0.000	0.000
311	B	514	HOH	0	-0.033	-0.046	15.829	-0.027	-0.027	0.000	0.000	0.000	0.000
312	B	516	HOH	0	-0.041	-0.034	28.980	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	519	HOH	0	-0.014	-0.029	28.902	0.002	0.002	0.000	0.000	0.000	0.000
314	B	520	HOH	0	-0.028	-0.029	30.156	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	522	HOH	0	-0.059	-0.052	21.016	0.005	0.005	0.000	0.000	0.000	0.000
316	B	527	HOH	0	-0.022	-0.025	21.613	0.014	0.014	0.000	0.000	0.000	0.000
317	B	528	HOH	0	-0.050	-0.039	39.718	0.001	0.001	0.000	0.000	0.000	0.000
318	B	529	HOH	0	-0.057	-0.055	28.955	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	533	HOH	0	-0.022	-0.031	38.362	0.000	0.000	0.000	0.000	0.000	0.000
320	B	535	HOH	0	-0.018	-0.016	37.383	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	539	HOH	0	-0.013	-0.050	42.938	0.001	0.001	0.000	0.000	0.000	0.000
322	B	540	HOH	0	0.003	-0.002	24.486	0.007	0.007	0.000	0.000	0.000	0.000
323	B	541	HOH	0	-0.013	-0.023	16.926	-0.008	-0.008	0.000	0.000	0.000	0.000
324	B	545	HOH	0	-0.035	-0.027	43.149	0.002	0.002	0.000	0.000	0.000	0.000
325	B	546	HOH	0	0.008	0.003	18.140	-0.025	-0.025	0.000	0.000	0.000	0.000
326	B	554	HOH	0	-0.027	-0.028	48.072	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	556	HOH	0	-0.020	-0.027	33.046	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	559	HOH	0	-0.007	-0.008	41.603	0.000	0.000	0.000	0.000	0.000	0.000
329	B	561	HOH	0	-0.010	-0.020	35.187	0.002	0.002	0.000	0.000	0.000	0.000
330	B	563	HOH	0	-0.007	0.000	38.088	0.001	0.001	0.000	0.000	0.000	0.000
331	B	565	HOH	0	0.031	0.019	34.545	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	566	HOH	0	0.010	-0.010	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	567	HOH	0	-0.005	-0.011	50.403	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	569	HOH	0	-0.023	-0.037	16.352	-0.019	-0.019	0.000	0.000	0.000	0.000
335	B	573	HOH	0	-0.036	-0.025	52.990	0.000	0.000	0.000	0.000	0.000	0.000
336	B	575	HOH	0	-0.027	-0.025	41.015	0.001	0.001	0.000	0.000	0.000	0.000
337	B	577	HOH	0	0.022	-0.004	55.485	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	578	HOH	0	-0.004	-0.019	53.283	0.001	0.001	0.000	0.000	0.000	0.000
339	B	580	HOH	0	-0.039	-0.039	40.740	0.000	0.000	0.000	0.000	0.000	0.000
340	B	581	HOH	0	-0.033	-0.030	22.859	0.003	0.003	0.000	0.000	0.000	0.000
341	B	585	HOH	0	-0.015	-0.010	47.080	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	596	HOH	0	0.000	0.002	16.030	0.023	0.023	0.000	0.000	0.000	0.000
343	B	597	HOH	0	-0.026	-0.024	28.358	0.001	0.001	0.000	0.000	0.000	0.000
344	B	598	HOH	0	0.009	-0.005	41.074	-0.002	-0.002	0.000	0.000	0.000	0.000
345	B	600	HOH	0	0.021	0.003	31.673	0.000	0.000	0.000	0.000	0.000	0.000
346	B	602	HOH	0	-0.007	-0.012	25.072	-0.006	-0.006	0.000	0.000	0.000	0.000
347	B	606	HOH	0	-0.007	-0.007	13.703	-0.043	-0.043	0.000	0.000	0.000	0.000
348	B	607	HOH	0	0.012	-0.002	34.109	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	610	HOH	0	0.000	0.000	51.719	0.000	0.000	0.000	0.000	0.000	0.000
350	B	612	HOH	0	-0.037	-0.032	41.297	0.001	0.001	0.000	0.000	0.000	0.000
351	B	616	HOH	0	-0.017	-0.017	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	618	HOH	0	-0.017	-0.017	51.170	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	625	HOH	0	0.000	-0.008	22.409	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	646	HOH	0	-0.024	-0.015	53.612	0.001	0.001	0.000	0.000	0.000	0.000
355	B	649	HOH	0	-0.024	-0.024	52.824	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	654	HOH	0	-0.032	-0.022	53.479	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER)