FMO DATABASE

FMODB ID: MMYRZ

Calculation Name: 7C8B-AD-Xray160

Preferred Name:

Target Type:

Ligand Name: benzyl chlorocarbonate

ligand 3-letter code: PHQ

PDB ID: 7C8B

Chain ID: AD

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-23

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	370
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4604207.574053
FMO2-HF: Nuclear repulsion	4477253.13483
FMO2-HF: Total energy	-126954.439223
FMO2-MP2: Total energy	-127311.233809

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302-306)

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.
-237.1364	-246.4355	178.0344	-69.3522	-99.3831	0.1412

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

Summations of interaction energy for fragment #1(A: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.
-120.484	-117.27	0.32	-1.688	-1.846	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.912

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.053	0.017	3.846	-1.425	-0.515	-0.012	-0.406	-0.492	0.000
4	A	4	ARG	1	0.881	0.932	6.902	31.388	31.388	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.857	0.943	10.182	19.494	19.494	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.012	0.029	8.152	1.091	1.091	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.013	13.071	0.773	0.773	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.022	-0.024	15.196	-1.257	-1.257	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.011	16.022	0.499	0.499	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.016	18.518	0.217	0.217	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.030	22.056	0.650	0.650	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.910	0.956	22.108	14.248	14.248	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.034	24.830	0.538	0.538	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.868	23.929	-12.672	-12.672	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.023	27.981	0.405	0.405	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	-0.020	29.844	0.400	0.400	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.030	29.976	0.169	0.169	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.006	0.018	32.850	0.136	0.136	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.030	0.015	36.530	-0.254	-0.254	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.016	38.956	0.154	0.154	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.012	-0.019	41.719	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.012	44.846	0.180	0.180	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.017	0.014	47.790	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.012	48.536	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.007	43.473	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.004	40.271	0.102	0.102	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.014	38.124	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.024	34.233	0.079	0.079	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.011	36.201	0.128	0.128	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.028	-0.018	30.841	-0.229	-0.229	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.014	34.640	0.191	0.191	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.007	31.673	-0.324	-0.324	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.890	35.714	-8.436	-8.436	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.838	-0.891	38.409	-7.358	-7.358	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.009	39.759	0.236	0.236	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.004	38.409	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.029	-0.023	36.303	0.255	0.255	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.004	-0.006	37.224	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.031	37.219	0.140	0.140	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.856	0.902	39.824	7.335	7.335	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.023	-0.031	39.152	0.230	0.230	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.001	0.003	42.528	0.096	0.096	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.032	44.278	0.147	0.147	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.045	-0.010	46.743	0.211	0.211	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.034	0.014	48.495	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.012	49.837	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.939	-0.967	50.776	-6.085	-6.085	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.887	-0.948	52.649	-6.002	-6.002	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	0.002	45.877	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.030	-0.013	48.786	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.038	-0.037	50.277	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.056	0.059	48.366	0.105	0.105	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.008	51.282	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.013	-0.046	45.617	0.064	0.064	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.924	-0.954	50.413	-6.191	-6.191	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.902	52.652	-5.567	-5.567	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.021	50.936	0.051	0.051	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.026	48.484	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.005	0.005	51.918	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.771	0.880	55.407	5.711	5.711	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.948	50.366	6.390	6.390	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	0.001	53.902	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.018	50.747	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.011	50.379	-0.154	-0.154	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.021	51.783	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.004	46.169	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.012	0.014	45.395	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.022	41.079	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.003	-0.006	41.354	0.185	0.185	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.044	37.762	-0.230	-0.230	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.007	37.400	0.076	0.076	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.031	38.136	0.042	0.042	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.036	-0.002	41.110	0.240	0.240	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	-0.003	42.309	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	-0.001	40.114	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.846	0.906	44.735	6.390	6.390	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.038	0.025	45.691	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.090	-0.050	47.972	0.198	0.198	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	-0.002	49.197	0.117	0.117	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.014	47.279	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	0.017	46.376	0.129	0.129	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.034	0.034	45.505	-0.175	-0.175	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.005	0.004	40.006	0.202	0.202	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.018	41.259	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.007	40.381	0.200	0.200	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.016	37.486	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.047	-0.026	40.781	0.238	0.238	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.958	40.178	7.657	7.657	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.012	42.521	0.257	0.257	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.912	43.226	6.902	6.902	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.008	-0.016	41.956	0.145	0.145	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.834	-0.919	45.193	-6.750	-6.750	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.003	41.581	0.056	0.056	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.002	39.978	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.015	33.715	0.060	0.060	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.006	36.318	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.923	0.967	31.281	9.659	9.659	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.026	0.021	31.140	-0.392	-0.392	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.006	27.700	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.949	27.660	11.407	11.407	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.086	-0.050	28.038	-0.568	-0.568	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.977	26.602	11.781	11.781	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.012	0.010	29.987	-0.421	-0.421	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.020	0.007	27.641	0.217	0.217	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.830	0.895	29.880	9.035	9.035	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.010	0.002	25.345	-0.088	-0.088	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.078	0.052	26.964	0.522	0.522	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.013	26.642	-0.440	-0.440	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.052	0.026	23.840	0.034	0.034	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.010	21.203	-0.698	-0.698	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.038	-0.041	17.792	0.523	0.523	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	0.002	20.908	0.338	0.338	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.014	18.798	-0.639	-0.639	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.022	21.029	0.748	0.748	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.008	23.319	-0.568	-0.568	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.046	25.369	0.548	0.548	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.062	-0.017	27.788	-0.239	-0.239	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.033	0.011	30.043	0.232	0.232	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.007	34.156	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.023	34.906	0.096	0.096	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.042	32.639	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.024	-0.037	27.275	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.044	0.000	27.960	0.041	0.041	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	-0.004	23.802	-0.322	-0.322	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.012	19.059	0.403	0.403	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.028	-0.012	19.072	-0.749	-0.749	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.027	-0.013	15.806	0.936	0.936	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.009	0.005	19.033	0.275	0.275	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.024	21.095	-0.438	-0.438	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.024	22.776	0.565	0.565	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.813	22.931	12.574	12.574	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.015	26.369	0.312	0.312	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.025	0.013	29.423	0.109	0.109	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.004	30.908	0.347	0.347	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.013	0.016	30.709	0.190	0.190	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	-0.005	26.445	-0.334	-0.334	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.921	0.967	25.009	12.476	12.476	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.041	0.030	25.045	-0.606	-0.606	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.019	25.666	0.301	0.301	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.003	27.407	-0.240	-0.240	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.040	30.740	0.209	0.209	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.056	0.010	33.787	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.028	36.523	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.040	0.028	32.012	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	145	CYS	-1	0.054	0.148	33.168	-0.300	-0.300	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.054	0.002	34.803	0.086	0.086	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.028	29.316	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.017	27.863	0.127	0.127	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.026	25.479	-0.441	-0.441	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.041	21.307	0.460	0.460	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.034	0.005	20.270	-1.415	-1.415	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.023	19.608	0.798	0.798	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.899	-0.940	19.384	-15.032	-15.032	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.017	0.004	19.959	0.650	0.650	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.933	21.293	-12.140	-12.140	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.040	-0.015	24.028	0.515	0.515	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.006	-0.008	24.076	-0.597	-0.597	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.003	-0.003	24.792	0.717	0.717	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.052	0.024	25.803	-0.540	-0.540	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.007	0.010	26.096	0.050	0.050	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.024	28.089	0.212	0.212	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.037	29.914	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.009	31.214	0.032	0.032	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.026	-0.016	33.018	0.397	0.397	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.015	-0.008	35.697	0.287	0.287	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.858	-0.917	33.900	-9.835	-9.835	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	0.008	34.900	0.334	0.334	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.035	0.003	36.617	-0.141	-0.141	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.054	-0.030	33.995	0.079	0.079	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.031	33.319	-0.236	-0.236	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.004	29.979	-0.388	-0.388	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.058	-0.043	30.070	0.104	0.104	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.023	31.844	-0.189	-0.189	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.000	33.483	0.088	0.088	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.010	34.350	0.105	0.105	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.832	32.579	-9.361	-9.361	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.008	31.298	0.217	0.217	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.836	-0.878	34.713	-8.417	-8.417	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.028	0.012	37.031	0.288	0.288	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.006	-0.001	37.736	0.159	0.159	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.010	36.489	-0.287	-0.287	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.068	-0.014	30.396	0.024	0.024	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.021	34.615	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.065	-0.029	36.346	0.134	0.134	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.020	0.009	34.776	0.200	0.200	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.010	0.010	39.881	0.051	0.051	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.761	41.566	-7.512	-7.512	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.930	0.967	43.037	6.904	6.904	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.011	0.005	44.393	-0.215	-0.215	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.008	0.008	44.859	0.140	0.140	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.016	-0.001	45.274	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.017	0.004	41.032	-0.150	-0.150	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	0.011	39.224	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.010	34.099	0.054	0.054	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.011	36.229	0.162	0.162	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.006	34.713	-0.170	-0.170	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.768	-0.864	28.442	-11.182	-11.182	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.016	29.076	0.110	0.110	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.009	22.909	-0.328	-0.328	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.011	22.123	0.357	0.357	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.032	21.618	-0.820	-0.820	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.042	0.014	20.320	-0.630	-0.630	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.011	18.026	-0.828	-0.828	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.017	16.678	-1.263	-1.263	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.007	16.532	-0.951	-0.951	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.012	14.794	-0.944	-0.944	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.017	12.090	-1.285	-1.285	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.007	-0.007	11.764	-1.772	-1.772	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.006	-0.031	12.306	-0.752	-0.752	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.050	0.028	8.395	-1.778	-1.778	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.008	7.292	-4.658	-4.658	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.024	0.001	8.347	-2.054	-2.054	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.010	5.358	-0.528	-0.528	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.052	2.850	-22.142	-19.866	0.333	-1.281	-1.328	-0.012
215	A	215	GLY	0	-0.013	0.000	5.312	-0.334	-0.306	-0.001	-0.001	-0.026	0.000
216	A	216	ASP	-1	-0.812	-0.903	7.831	-22.767	-22.767	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.965	0.959	10.108	21.376	21.376	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.029	13.458	2.113	2.113	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.010	12.782	1.155	1.155	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	0.003	15.049	0.564	0.564	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.042	-0.039	18.533	0.595	0.595	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.958	0.976	22.186	10.424	10.424	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.066	-0.022	24.747	0.458	0.458	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.008	24.869	-0.369	-0.369	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.063	-0.030	26.303	0.536	0.536	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	-0.011	28.605	-0.202	-0.202	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.100	0.038	27.593	-0.091	-0.091	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.001	29.942	-0.148	-0.148	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.887	31.907	-9.077	-9.077	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.052	-0.026	24.467	0.023	0.023	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.003	-0.008	29.271	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.008	0.011	30.815	0.128	0.128	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.060	-0.026	29.106	0.242	0.242	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.046	0.016	27.953	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.009	29.167	0.101	0.101	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.863	0.932	32.541	9.092	9.092	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.003	28.373	0.211	0.211	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.049	-0.030	29.130	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	-0.010	22.604	-0.579	-0.579	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.828	-0.855	26.666	-10.206	-10.206	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.018	0.008	27.819	-0.234	-0.234	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	0.001	23.347	-0.281	-0.281	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.010	27.170	0.424	0.424	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.026	-0.003	27.008	-0.232	-0.232	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.800	-0.879	26.949	-11.966	-11.966	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.064	0.049	23.550	-0.344	-0.344	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.049	-0.021	22.425	-0.730	-0.730	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.773	-0.872	22.481	-12.072	-12.072	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.037	-0.011	19.978	-0.577	-0.577	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.016	17.313	-0.933	-0.933	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.033	17.944	-0.781	-0.781	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.025	-0.033	16.578	-0.323	-0.323	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.028	11.932	-0.934	-0.934	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.060	-0.041	14.483	-0.438	-0.438	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.016	16.957	-0.157	-0.157	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	-0.007	9.191	1.140	1.140	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.038	11.306	-0.566	-0.566	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.012	0.005	13.768	0.335	0.335	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.005	14.867	0.740	0.740	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.057	18.205	-0.342	-0.342	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.037	20.049	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.018	21.366	-0.062	-0.062	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.813	-0.884	21.064	-12.869	-12.869	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.006	14.781	0.104	0.104	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.077	-0.048	19.911	0.071	0.071	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.009	0.004	23.008	0.396	0.396	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.023	0.016	19.500	0.205	0.205	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	0.002	20.499	0.177	0.177	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.922	0.956	21.958	10.843	10.843	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.881	-0.923	23.294	-12.285	-12.285	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.021	18.301	0.250	0.250	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.023	22.884	0.182	0.182	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.029	25.774	0.253	0.253	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.041	25.495	0.682	0.682	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.025	24.025	0.057	0.057	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.012	16.527	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.058	-0.044	20.768	-0.307	-0.307	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	0.017	21.656	0.099	0.099	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.913	0.982	16.734	14.313	14.313	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.009	-0.013	13.543	0.482	0.482	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.006	0.014	12.326	-0.349	-0.349	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.010	7.068	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	0.000	9.908	0.119	0.119	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.027	12.080	1.568	1.568	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	-0.004	15.260	-0.276	-0.276	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.014	18.131	1.053	1.053	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.006	17.720	-1.031	-1.031	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.823	14.759	-17.488	-17.488	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.808	17.279	-14.508	-14.508	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.765	-0.870	17.917	-13.844	-13.844	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.039	-0.019	12.326	-0.529	-0.529	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.012	0.018	15.622	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	0.000	15.036	-1.467	-1.467	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.006	0.018	14.503	-1.378	-1.378	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.710	-0.815	13.527	-20.539	-20.539	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.004	9.695	-2.541	-2.541	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.025	9.621	-3.002	-3.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.877	0.963	10.034	20.504	20.504	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.071	-0.054	6.503	-3.833	-3.833	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.095	-0.044	5.525	-7.918	-7.918	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.953	-0.968	6.579	-39.355	-39.355	0.000	0.000	0.000	0.000
302	D	1	LIG	0	-0.052	-0.087	33.605	-0.160	-0.160	0.000	0.000	0.000	0.000
303	D	2	VAL	0	-0.072	-0.071	29.167	-0.082	-0.082	0.000	0.000	0.000	0.000
304	D	3	ALA	0	0.003	-0.029	17.332	-0.261	-0.261	0.000	0.000	0.000	0.000
305	D	4	LIG	0	-0.001	-0.004	31.556	-0.053	-0.053	0.000	0.000	0.000	0.000
306	D	5	LIG	0	-0.062	-0.055	28.819	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.008	-0.001	37.474	0.046	0.046	0.000	0.000	0.000	0.000
308	A	506	HOH	0	-0.069	-0.054	36.618	0.002	0.002	0.000	0.000	0.000	0.000
309	A	527	HOH	0	-0.017	-0.020	35.031	0.047	0.047	0.000	0.000	0.000	0.000
310	A	530	HOH	0	-0.041	-0.038	28.934	0.167	0.167	0.000	0.000	0.000	0.000
311	A	531	HOH	0	-0.031	-0.024	43.209	0.080	0.080	0.000	0.000	0.000	0.000
312	A	532	HOH	0	-0.018	-0.020	36.813	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	533	HOH	0	-0.048	-0.050	23.925	0.212	0.212	0.000	0.000	0.000	0.000
314	A	534	HOH	0	-0.056	-0.045	24.222	0.090	0.090	0.000	0.000	0.000	0.000
315	A	536	HOH	0	-0.013	-0.026	28.550	0.071	0.071	0.000	0.000	0.000	0.000
316	A	537	HOH	0	0.027	-0.002	36.212	0.050	0.050	0.000	0.000	0.000	0.000
317	A	538	HOH	0	-0.043	-0.035	10.616	-0.267	-0.267	0.000	0.000	0.000	0.000
318	A	540	HOH	0	-0.003	-0.007	28.119	0.145	0.145	0.000	0.000	0.000	0.000
319	A	542	HOH	0	-0.022	-0.041	16.238	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	547	HOH	0	-0.060	-0.052	27.752	0.004	0.004	0.000	0.000	0.000	0.000
321	A	549	HOH	0	-0.026	-0.035	33.256	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.004	-0.010	11.739	-0.226	-0.226	0.000	0.000	0.000	0.000
323	A	556	HOH	0	-0.044	-0.043	29.177	-0.169	-0.169	0.000	0.000	0.000	0.000
324	A	557	HOH	0	0.002	-0.007	20.687	-0.205	-0.205	0.000	0.000	0.000	0.000
325	A	559	HOH	0	-0.006	-0.048	42.994	0.008	0.008	0.000	0.000	0.000	0.000
326	A	562	HOH	0	-0.013	-0.015	20.067	0.275	0.275	0.000	0.000	0.000	0.000
327	A	563	HOH	0	0.053	0.038	32.222	0.061	0.061	0.000	0.000	0.000	0.000
328	A	565	HOH	0	-0.029	-0.032	16.018	-0.339	-0.339	0.000	0.000	0.000	0.000
329	A	569	HOH	0	-0.038	-0.030	28.479	-0.082	-0.082	0.000	0.000	0.000	0.000
330	A	570	HOH	0	-0.009	-0.024	31.827	0.020	0.020	0.000	0.000	0.000	0.000
331	A	574	HOH	0	-0.023	-0.022	40.892	0.034	0.034	0.000	0.000	0.000	0.000
332	A	578	HOH	0	-0.019	-0.021	17.331	0.351	0.351	0.000	0.000	0.000	0.000
333	A	586	HOH	0	-0.033	-0.018	42.110	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	588	HOH	0	-0.012	-0.017	40.797	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.016	-0.037	45.456	0.049	0.049	0.000	0.000	0.000	0.000
336	A	591	HOH	0	0.017	0.012	31.061	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	592	HOH	0	-0.022	-0.008	11.488	-0.359	-0.359	0.000	0.000	0.000	0.000
338	A	593	HOH	0	0.000	-0.004	38.766	0.075	0.075	0.000	0.000	0.000	0.000
339	A	598	HOH	0	-0.014	-0.004	18.067	-0.238	-0.238	0.000	0.000	0.000	0.000
340	A	599	HOH	0	0.013	0.005	33.648	-0.067	-0.067	0.000	0.000	0.000	0.000
341	A	603	HOH	0	0.032	0.014	33.929	0.064	0.064	0.000	0.000	0.000	0.000
342	A	605	HOH	0	-0.048	-0.039	34.265	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	607	HOH	0	-0.017	-0.026	24.992	-0.130	-0.130	0.000	0.000	0.000	0.000
344	A	608	HOH	0	-0.007	-0.009	41.490	0.005	0.005	0.000	0.000	0.000	0.000
345	A	609	HOH	0	-0.004	-0.006	15.963	0.361	0.361	0.000	0.000	0.000	0.000
346	A	611	HOH	0	-0.036	-0.033	34.981	0.117	0.117	0.000	0.000	0.000	0.000
347	A	613	HOH	0	-0.014	-0.021	31.226	0.040	0.040	0.000	0.000	0.000	0.000
348	A	614	HOH	0	-0.016	-0.020	28.157	0.004	0.004	0.000	0.000	0.000	0.000
349	A	616	HOH	0	-0.018	-0.032	42.360	0.070	0.070	0.000	0.000	0.000	0.000
350	A	618	HOH	0	-0.001	-0.010	13.717	-0.827	-0.827	0.000	0.000	0.000	0.000
351	A	621	HOH	0	0.031	0.019	49.966	-0.062	-0.062	0.000	0.000	0.000	0.000
352	A	623	HOH	0	-0.020	-0.014	30.309	0.015	0.015	0.000	0.000	0.000	0.000
353	A	624	HOH	0	0.000	0.004	31.545	0.157	0.157	0.000	0.000	0.000	0.000
354	A	625	HOH	0	-0.008	-0.012	51.203	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	626	HOH	0	0.006	-0.003	20.451	-0.280	-0.280	0.000	0.000	0.000	0.000
356	A	633	HOH	0	-0.011	-0.014	28.844	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	637	HOH	0	0.031	0.017	24.406	-0.169	-0.169	0.000	0.000	0.000	0.000
358	A	639	HOH	0	-0.001	-0.009	33.767	-0.143	-0.143	0.000	0.000	0.000	0.000
359	A	642	HOH	0	-0.033	-0.028	26.368	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	643	HOH	0	-0.005	-0.004	46.668	-0.065	-0.065	0.000	0.000	0.000	0.000
361	A	646	HOH	0	-0.031	-0.031	26.568	-0.168	-0.168	0.000	0.000	0.000	0.000
362	A	648	HOH	0	-0.008	-0.012	25.091	-0.236	-0.236	0.000	0.000	0.000	0.000
363	A	651	HOH	0	-0.008	-0.010	34.861	0.073	0.073	0.000	0.000	0.000	0.000
364	A	653	HOH	0	0.062	0.032	12.661	-0.498	-0.498	0.000	0.000	0.000	0.000
365	A	657	HOH	0	-0.018	-0.019	17.968	0.116	0.116	0.000	0.000	0.000	0.000
366	A	658	HOH	0	-0.019	-0.015	40.551	0.060	0.060	0.000	0.000	0.000	0.000
367	A	662	HOH	0	0.001	-0.005	32.453	-0.075	-0.075	0.000	0.000	0.000	0.000
368	A	665	HOH	0	-0.039	-0.023	25.724	-0.180	-0.180	0.000	0.000	0.000	0.000
369	A	670	HOH	0	-0.017	-0.014	45.229	-0.074	-0.074	0.000	0.000	0.000	0.000
370	A	672	HOH	0	-0.006	-0.005	26.243	-0.138	-0.138	0.000	0.000	0.000	0.000

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